CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11720_s0_p7 (9424)

Formula C₄₁H₆₂N₁₂O₁₁

MW 899.02

InChIKey PVHLMTREZMEJCG-RQQVMSQWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 128

Number_Heavy_Atoms 64

Number_Rings 3

Number_Bonds 130

Rotat_Bonds 35

Unbranched_Chain 4

Chiral_Centers 8

ONatoms 23

HB_Donor 12

HB_Acceptor 12

OpenEye_HB_Donors 15

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 23

Lipinski_Violations 3

XLogP3 0

XLogP -4.81

logP 0.7482

PSA 381.03

MR 236.557

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -437.88114

PM7_Total_Energy_ev -11357.39245

PM7_Electronic_Energy_ev -157935.10164

PM7_Dipole_Debye 14.69206

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.267

PM7_LUMO_Energy_ev -0.804

PM7_COSMO_Area_square_ang 726.71

PM7_COSMO_Volue_cubic_ang 1092.71

PM7_Electron_Affinity_ev 0.804

PM7_Ionization_Energy_ev 8.267

PM7_Energy_Gap_ev 7.463

PM7_Global_Hardness_ev 3.7315

PM7_Global_Softness_ev 0.26798874447273213

PM7_Chemical_Potential_ev -4.5355

PM7_Electronigativity_ev 4.5355

PM7_Back_Donation_Energy_ev -0.932875

PM7_Electrophilicity_ev 2.7563661061235427

OPENEYE_Name (2~{R})-1-[(2~{S})-2-[[(2~{S},3~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{S})-2-azaniumyl-3-carboxylato-propanoyl]amino]pentanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]-3-(1~{H}-imidazol-4-yl)propanoyl]pyrrolidine-2-carboxylate

SMILES c1cc(ccc1CC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)[O-])Cc3c[nH]cn3)C(C)CC)NC(=O)C(C(C)C)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CC(=O)[O-])[NH3+])O

Canonical_SMILES CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)O)Cc1nc[nH]c1)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)[NH3+])CCCNC(=[NH2])N)Cc1ccc(cc1)O)C

InChI 1/C41H62N12O11/c1-5-22(4)33(38(61)50-29(17-24-19-45-20-47-24)39(62)53-15-7-9-30(53)40(63)64)52-36(59)28(16-23-10-12-25(54)13-11-23)49-37(60)32(21(2)3)51-35(58)27(8-6-14-46-41(43)44)48-34(57)26(42)18-31(55)56/h10-13,19-22,26-30,32-33,54H,5-9,14-18,42H2,1-4H3,(H,45,47)(H,48,57)(H,49,60)(H,50,61)(H,51,58)(H,52,59)(H,55,56)(H,63,64)(H4,43,44,46)/f/h42,45-46,48-52H,43-44H2

InChI_3D 1S/C41H63N12O11/c1-5-22(4)33(38(61)50-29(17-24-19-45-20-47-24)39(62)53-15-7-9-30(53)40(63)64)52-36(59)28(16-23-10-12-25(54)13-11-23)49-37(60)32(21(2)3)51-35(58)27(8-6-14-46-41(43)44)48-34(57)26(42)18-31(55)56/h10-13,19-22,26-30,32-33,46,54H,5-9,14-18,42-44H2,1-4H3,(H,45,47)(H,48,57)(H,49,60)(H,50,61)(H,51,58)(H,52,59)(H,55,56)(H,63,64)/p+1/t22-,26-,27-,28-,29-,30+,32-,33-/m0/s1

AuxInfo 1/1/N:23,24,25,26,30,31,19,32,20,1,2,3,4,33,21,27,28,29,9,7,40,41,5,8,6,37,38,36,34,22,17,39,35,14,15,13,16,12,11,10,18,47,43,46,42,53,45,51,50,48,52,49,44,62,61,64,58,59,57,60,56,55,54,63/E:(2,3)(10,11)(12,13)(43,44)(55,56)(63,64)/F:m/E:m/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNN+NNNNNNOOOOOOOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d8;;;;;;;;;;;s19;s19;s10s20;;;;;s5;s8;s17;s23;;s31;s31;s11s28;s12;s13s27;s14s29;s15s32;s16;s24s25s39;s26s30s35;s7s9;d18;s11s21s22;d7s8;s18;s37;s12s34;s13s35;s16s36;s14s38;s15s39;s18s33;d10;d11;d12;d13;d14;d15;d16;d17;s6;s10;s17;s1;s2;s3;s4;s7;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s38;s39;s40;s41;s43;s46;s46;s47;s47;s48;s49;s50;s51;s52;s53;s62;s42;s43;s47;s9;/rC:-5.1914,-3.9524,0;-4.1698,-2.5501,0;-4.379,-4.5443,0;-3.3573,-3.142,0;-5.0827,-2.9583,0;-3.4578,-4.1421,0;1.3131,.9519,0;;-.3065,.9519,0;1.3389,-5.3625,0;-.8111,-2.8115,0;-2.3217,-.6394,0;-4.7132,-.7529,0;-11.7271,-2.1163,0;-9.4159,-1.4914,0;-7.0244,-1.3778,0;-13.713,-3.1439,0;-8.2747,-5.8688,0;-1.5805,-5.2858,0;-.5848,-5.3933,0;-1.783,-4.3066,0;-.1726,-4.4805,0;-5.5547,1.716,0;-8.052,.6081,0;-9.4491,.3887,0;-3.3494,1.3465,0;-5.8909,-2.3694,0;-1.0305,-1.4144,0;-13.1242,-2.3356,0;-4.7465,1.1272,0;-9.7854,-3.6967,0;-10.5936,-3.1078,0;-8.9771,-4.2856,0;-1.6194,-2.2227,0;-3.13,-.0506,0;-5.3021,-1.5612,0;-12.5353,-1.5274,0;-10.0047,-2.2996,0;-7.8326,-.789,0;-8.6409,-.2001,0;-3.9382,.5383,0;.5007,1.5426,0;-9.1888,-6.2743,0;-.917,-3.8059,0;1.0014,0,0;-7.4665,-6.4577,0;-11.9464,-.7192,0;-2.4276,-1.6338,0;-3.7188,-.8588,0;-6.1103,-.9723,0;-10.813,-1.7107,0;-8.4215,-1.5972,0;-8.1689,-4.8744,0;1.3343,-6.3625,0;.103,-2.406,0;-1.4077,-.2339,0;-5.1188,.1611,0;-11.8329,-3.1107,0;-9.8214,-.5773,0;-7.1303,-2.3722,0;-14.7074,-3.038,0;-2.6496,-4.731,0;2.2072,-4.8664,0;-13.3075,-4.058,0;-5.6488,-4.1545,0;-4.1176,-2.0528,0;-4.4334,-5.0413,0;-2.9009,-2.9379,0;1.7888,1.1058,0;-1.5824,-5.7858,0;-2.078,-5.3358,0;-.11,-5.55,0;-.6905,-5.882,0;-2.2591,-4.4595,0;-1.9858,-3.8495,0;.1229,-4.0772,0;-5.8491,1.3119,0;-5.2603,2.1201,0;-5.9588,2.0105,0;-8.4561,.9025,0;-7.6479,.3137,0;-7.7576,1.0122,0;-9.1547,.7929,0;-9.7435,-.0154,0;-9.8532,.6832,0;-2.9452,1.0521,0;-3.7535,1.641,0;-3.0549,1.7507,0;-6.2951,-2.075,0;-6.1854,-2.7735,0;-1.4346,-1.12,0;-.6264,-1.7088,0;-13.5283,-2.0412,0;-12.72,-2.6301,0;-5.0409,.723,0;-4.452,1.5313,0;-10.0798,-4.1008,0;-9.4909,-3.2926,0;-10.9977,-2.8134,0;-10.888,-3.512,0;-9.2716,-4.6897,0;-8.6827,-3.8814,0;-1.9138,-2.6268,0;-2.8356,.3536,0;-4.898,-1.8556,0;-12.9394,-1.233,0;-9.6006,-2.594,0;-7.5382,-.3849,0;-8.9353,-.6042,0;-4.2327,.1342,0;-9.5929,-5.9799,0;-7.5194,-6.9549,0;-7.0095,-6.2549,0;-12.3506,-.4247,0;-11.5423,-1.0136,0;-2.8846,-1.8366,0;-3.5161,-1.3158,0;-6.0574,-.4751,0;-10.7601,-1.2136,0;-8.2187,-2.0543,0;-7.7118,-4.6717,0;-2.7025,-5.2282,0;.4999,2.0426,0;-9.2417,-6.7715,0;-11.652,-.3151,0;-.7821,1.1062,0;

Duplicates DB11720_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11720_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11720_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11720_s0_p7.sdf

Formula	C₄₁H₆₂N₁₂O₁₁
MW	899.02
InChIKey	PVHLMTREZMEJCG-RQQVMSQWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	128
Number_Heavy_Atoms	64
Number_Rings	3
Number_Bonds	130
Rotat_Bonds	35
Unbranched_Chain	4
Chiral_Centers	8
ONatoms	23
HB_Donor	12
HB_Acceptor	12
OpenEye_HB_Donors	15
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	23
Lipinski_Violations	3
XLogP3	0
XLogP	-4.81
logP	0.7482
PSA	381.03
MR	236.557
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-437.88114
PM7_Total_Energy_ev	-11357.39245
PM7_Electronic_Energy_ev	-157935.10164
PM7_Dipole_Debye	14.69206
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.267
PM7_LUMO_Energy_ev	-0.804
PM7_COSMO_Area_square_ang	726.71
PM7_COSMO_Volue_cubic_ang	1092.71
PM7_Electron_Affinity_ev	0.804
PM7_Ionization_Energy_ev	8.267
PM7_Energy_Gap_ev	7.463
PM7_Global_Hardness_ev	3.7315
PM7_Global_Softness_ev	0.26798874447273213
PM7_Chemical_Potential_ev	-4.5355
PM7_Electronigativity_ev	4.5355
PM7_Back_Donation_Energy_ev	-0.932875
PM7_Electrophilicity_ev	2.7563661061235427
OPENEYE_Name	(2~{R})-1-[(2~{S})-2-[[(2~{S},3~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{S})-2-azaniumyl-3-carboxylato-propanoyl]amino]pentanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]-3-(1~{H}-imidazol-4-yl)propanoyl]pyrrolidine-2-carboxylate
SMILES	c1cc(ccc1CC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)[O-])Cc3c[nH]cn3)C(C)CC)NC(=O)C(C(C)C)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CC(=O)[O-])[NH3+])O
Canonical_SMILES	CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)O)Cc1nc[nH]c1)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)[NH3+])CCCNC(=[NH2])N)Cc1ccc(cc1)O)C
InChI	1/C41H62N12O11/c1-5-22(4)33(38(61)50-29(17-24-19-45-20-47-24)39(62)53-15-7-9-30(53)40(63)64)52-36(59)28(16-23-10-12-25(54)13-11-23)49-37(60)32(21(2)3)51-35(58)27(8-6-14-46-41(43)44)48-34(57)26(42)18-31(55)56/h10-13,19-22,26-30,32-33,54H,5-9,14-18,42H2,1-4H3,(H,45,47)(H,48,57)(H,49,60)(H,50,61)(H,51,58)(H,52,59)(H,55,56)(H,63,64)(H4,43,44,46)/f/h42,45-46,48-52H,43-44H2
InChI_3D	1S/C41H63N12O11/c1-5-22(4)33(38(61)50-29(17-24-19-45-20-47-24)39(62)53-15-7-9-30(53)40(63)64)52-36(59)28(16-23-10-12-25(54)13-11-23)49-37(60)32(21(2)3)51-35(58)27(8-6-14-46-41(43)44)48-34(57)26(42)18-31(55)56/h10-13,19-22,26-30,32-33,46,54H,5-9,14-18,42-44H2,1-4H3,(H,45,47)(H,48,57)(H,49,60)(H,50,61)(H,51,58)(H,52,59)(H,55,56)(H,63,64)/p+1/t22-,26-,27-,28-,29-,30+,32-,33-/m0/s1
AuxInfo	1/1/N:23,24,25,26,30,31,19,32,20,1,2,3,4,33,21,27,28,29,9,7,40,41,5,8,6,37,38,36,34,22,17,39,35,14,15,13,16,12,11,10,18,47,43,46,42,53,45,51,50,48,52,49,44,62,61,64,58,59,57,60,56,55,54,63/E:(2,3)(10,11)(12,13)(43,44)(55,56)(63,64)/F:m/E:m/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNN+NNNNNNOOOOOOOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d8;;;;;;;;;;;s19;s19;s10s20;;;;;s5;s8;s17;s23;;s31;s31;s11s28;s12;s13s27;s14s29;s15s32;s16;s24s25s39;s26s30s35;s7s9;d18;s11s21s22;d7s8;s18;s37;s12s34;s13s35;s16s36;s14s38;s15s39;s18s33;d10;d11;d12;d13;d14;d15;d16;d17;s6;s10;s17;s1;s2;s3;s4;s7;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s38;s39;s40;s41;s43;s46;s46;s47;s47;s48;s49;s50;s51;s52;s53;s62;s42;s43;s47;s9;/rC:-5.1914,-3.9524,0;-4.1698,-2.5501,0;-4.379,-4.5443,0;-3.3573,-3.142,0;-5.0827,-2.9583,0;-3.4578,-4.1421,0;1.3131,.9519,0;;-.3065,.9519,0;1.3389,-5.3625,0;-.8111,-2.8115,0;-2.3217,-.6394,0;-4.7132,-.7529,0;-11.7271,-2.1163,0;-9.4159,-1.4914,0;-7.0244,-1.3778,0;-13.713,-3.1439,0;-8.2747,-5.8688,0;-1.5805,-5.2858,0;-.5848,-5.3933,0;-1.783,-4.3066,0;-.1726,-4.4805,0;-5.5547,1.716,0;-8.052,.6081,0;-9.4491,.3887,0;-3.3494,1.3465,0;-5.8909,-2.3694,0;-1.0305,-1.4144,0;-13.1242,-2.3356,0;-4.7465,1.1272,0;-9.7854,-3.6967,0;-10.5936,-3.1078,0;-8.9771,-4.2856,0;-1.6194,-2.2227,0;-3.13,-.0506,0;-5.3021,-1.5612,0;-12.5353,-1.5274,0;-10.0047,-2.2996,0;-7.8326,-.789,0;-8.6409,-.2001,0;-3.9382,.5383,0;.5007,1.5426,0;-9.1888,-6.2743,0;-.917,-3.8059,0;1.0014,0,0;-7.4665,-6.4577,0;-11.9464,-.7192,0;-2.4276,-1.6338,0;-3.7188,-.8588,0;-6.1103,-.9723,0;-10.813,-1.7107,0;-8.4215,-1.5972,0;-8.1689,-4.8744,0;1.3343,-6.3625,0;.103,-2.406,0;-1.4077,-.2339,0;-5.1188,.1611,0;-11.8329,-3.1107,0;-9.8214,-.5773,0;-7.1303,-2.3722,0;-14.7074,-3.038,0;-2.6496,-4.731,0;2.2072,-4.8664,0;-13.3075,-4.058,0;-5.6488,-4.1545,0;-4.1176,-2.0528,0;-4.4334,-5.0413,0;-2.9009,-2.9379,0;1.7888,1.1058,0;-1.5824,-5.7858,0;-2.078,-5.3358,0;-.11,-5.55,0;-.6905,-5.882,0;-2.2591,-4.4595,0;-1.9858,-3.8495,0;.1229,-4.0772,0;-5.8491,1.3119,0;-5.2603,2.1201,0;-5.9588,2.0105,0;-8.4561,.9025,0;-7.6479,.3137,0;-7.7576,1.0122,0;-9.1547,.7929,0;-9.7435,-.0154,0;-9.8532,.6832,0;-2.9452,1.0521,0;-3.7535,1.641,0;-3.0549,1.7507,0;-6.2951,-2.075,0;-6.1854,-2.7735,0;-1.4346,-1.12,0;-.6264,-1.7088,0;-13.5283,-2.0412,0;-12.72,-2.6301,0;-5.0409,.723,0;-4.452,1.5313,0;-10.0798,-4.1008,0;-9.4909,-3.2926,0;-10.9977,-2.8134,0;-10.888,-3.512,0;-9.2716,-4.6897,0;-8.6827,-3.8814,0;-1.9138,-2.6268,0;-2.8356,.3536,0;-4.898,-1.8556,0;-12.9394,-1.233,0;-9.6006,-2.594,0;-7.5382,-.3849,0;-8.9353,-.6042,0;-4.2327,.1342,0;-9.5929,-5.9799,0;-7.5194,-6.9549,0;-7.0095,-6.2549,0;-12.3506,-.4247,0;-11.5423,-1.0136,0;-2.8846,-1.8366,0;-3.5161,-1.3158,0;-6.0574,-.4751,0;-10.7601,-1.2136,0;-8.2187,-2.0543,0;-7.7118,-4.6717,0;-2.7025,-5.2282,0;.4999,2.0426,0;-9.2417,-6.7715,0;-11.652,-.3151,0;-.7821,1.1062,0;
Duplicates	DB11720_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11720_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11720_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11720_s0_p7.sdf