CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12631_p7 (10406)

Formula C₄₂H₆₄N₁₂O₁₁

MW 913.04

InChIKey RUBMHAHMIJSMHA-SXGJRJHKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 131

Number_Heavy_Atoms 65

Number_Rings 3

Number_Bonds 133

Rotat_Bonds 36

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 -5.09

logP 1.2824

PSA 392.85

MR 241.364

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -442.98355

PM7_Total_Energy_ev -11507.02343

PM7_Electronic_Energy_ev -166503.0075

PM7_Dipole_Debye 27.1456

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.257

PM7_LUMO_Energy_ev -1.234

PM7_COSMO_Area_square_ang 733.15

PM7_COSMO_Volue_cubic_ang 1116.27

PM7_Electron_Affinity_ev 1.234

PM7_Ionization_Energy_ev 8.257

PM7_Energy_Gap_ev 7.023

PM7_Global_Hardness_ev 3.5115

PM7_Global_Softness_ev 0.28477858465043426

PM7_Chemical_Potential_ev -4.7455

PM7_Electronigativity_ev 4.7455

PM7_Back_Donation_Energy_ev -0.877875

PM7_Electrophilicity_ev 3.2065741492239783

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

SMILES c1cc(ccc1CC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)[O-])Cc3cnc[nH]3)C(C)CC)NC(=O)C(CCCC)NC(=O)C(CCC[NH+]=C(N)N)NC(=O)C(CC(=O)[O-])[NH3+])O

Canonical_SMILES CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)Cc1[nH]cnc1)[C@H](CC)C)Cc1ccc(cc1)O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)[NH3+])CCC[NH]=C(N)N

InChI 1/C42H64N12O11/c1-4-6-9-28(50-36(59)29(10-7-16-47-42(44)45)49-35(58)27(43)20-33(56)57)37(60)51-30(18-24-12-14-26(55)15-13-24)38(61)53-34(23(3)5-2)39(62)52-31(19-25-21-46-22-48-25)40(63)54-17-8-11-32(54)41(64)65/h12-15,21-23,27-32,34,55H,4-11,16-20,43H2,1-3H3,(H,46,48)(H,49,58)(H,50,59)(H,51,60)(H,52,62)(H,53,61)(H,56,57)(H,64,65)(H4,44,45,47)/f/h43,47-53H,44-45H2

InChI_3D 1S/C42H65N12O11/c1-4-6-9-28(50-36(59)29(10-7-16-47-42(44)45)49-35(58)27(43)20-33(56)57)37(60)51-30(18-24-12-14-26(55)15-13-24)38(61)53-34(23(3)5-2)39(62)52-31(19-25-21-46-22-48-25)40(63)54-17-8-11-32(54)41(64)65/h12-15,21-23,27-32,34,47,55H,4-11,16-20,43-45H2,1-3H3,(H,46,48)(H,49,58)(H,50,59)(H,51,60)(H,52,62)(H,53,61)(H,56,57)(H,64,65)/p+1/t23-,27-,28-,29-,30-,31-,32-,34-/m0/s1

AuxInfo 1/1/N:23,24,25,29,30,31,32,19,33,34,20,1,2,3,4,35,21,26,27,28,5,6,42,7,9,8,39,40,41,38,36,22,17,37,14,16,15,13,12,11,10,18,49,47,48,43,44,45,53,54,52,50,51,46,63,62,65,59,61,60,58,57,56,55,64/E:(12,13)(14,15)(44,45)(56,57)(64,65)/F:m/E:m/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNN+NNNNNOOOOOOOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;;;;;;;;;;;s19;s19;s10s20;;;;s7;s9;s17;s23;s24;s29;;s31;s32;s32;s11s27;s12;s13s26;s14s28;s15s33;s16s34;s25s30s37;s5d6;d18s35;s6s9;s11s21s22;s18;s18;s39;s12s36;s13s37;s15s38;s14s41;s16s40;d10;d11;d12;d13;d14;d15;d16;d17;s8;s10;s17;s1;s2;s3;s4;s5;s6;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s40;s41;s42;s45;s47;s47;s48;s48;s49;s49;s50;s51;s52;s53;s54;s63;s44;s49;/rC:-1.9808,-2.9556,0;-1.4453,-1.3053,0;-1.0247,-3.2659,0;-.4892,-1.6156,0;;1.3131,.9519,0;-2.1862,-1.9769,0;-.274,-2.5975,0;-.3065,.9519,0;1.85,6.1552,0;-.6404,3.1629,0;-2.6431,1.851,0;-3.2335,.4655,0;-8.8129,-.2114,0;-5.2362,-.8464,0;-6.6754,-1.2899,0;-10.9774,.3501,0;-8.7496,-5.3101,0;2.6841,3.3564,0;2.477,4.3363,0;1.8162,2.8597,0;1.4813,4.4445,0;-4.1948,-5.7367,0;-6.4478,3.0856,0;-4.2368,3.4194,0;-3.8508,-1.4368,0;-1.2577,1.2606,0;-9.9993,.5583,0;-4.4031,-4.7587,0;-5.4966,2.7769,0;-4.6113,-3.7806,0;-8.4233,-2.6845,0;-4.8196,-2.8025,0;-8.6315,-1.7064,0;-8.215,-3.6626,0;-.949,2.2117,0;-3.5943,2.1596,0;-3.5421,-.4856,0;-9.0212,.7666,0;-5.0279,-1.8245,0;-7.6535,-1.4982,0;-4.5454,2.4683,0;1.0014,0,0;-8.0067,-4.6406,0;.5007,1.5426,0;1.0712,3.5274,0;-8.5413,-6.2881,0;-9.7007,-5.0014,0;-8.0432,.9749,0;-1.9002,2.5204,0;-3.9029,1.2084,0;-4.4933,-.177,0;-7.8618,-.5201,0;-6.006,-2.0328,0;2.802,6.4615,0;-1.3098,3.9058,0;-2.4348,.8729,0;-2.2554,.6738,0;-9.5558,-.8809,0;-6.1874,-.5377,0;-6.3668,-.3387,0;-11.6468,1.0929,0;.6772,-2.9061,0;1.1088,6.8265,0;-11.286,-.6011,0;-2.3527,-3.2898,0;-1.5501,-.8165,0;-.922,-3.7552,0;-.1187,-1.2798,0;-.2944,-.4041,0;1.7888,1.1058,0;3.1599,3.51,0;2.8861,2.8991,0;2.4783,4.8363,0;2.9743,4.3876,0;2.1094,2.4547,0;1.4447,2.5251,0;1.0061,4.6001,0;-4.6838,-5.8409,0;-3.7057,-5.6326,0;-4.0906,-6.2258,0;-6.2935,3.5611,0;-6.6021,2.61,0;-6.9234,3.2399,0;-3.7612,3.2651,0;-4.7124,3.5738,0;-4.0825,3.895,0;-4.0051,-1.9124,0;-4.3264,-1.2825,0;-1.7333,1.4149,0;-1.412,.785,0;-10.1034,1.0474,0;-9.8951,.0693,0;-3.914,-4.6545,0;-4.8921,-4.8628,0;-5.6509,2.3013,0;-5.3423,3.2525,0;-4.1223,-3.6765,0;-5.1004,-3.8847,0;-7.9342,-2.5804,0;-8.9123,-2.7887,0;-4.3306,-2.6984,0;-5.3087,-2.9067,0;-9.1206,-1.8106,0;-8.7357,-1.2174,0;-7.7259,-3.5584,0;-8.704,-3.7667,0;-.4734,2.0574,0;-3.4399,2.6352,0;-3.0666,-.64,0;-9.1254,1.2557,0;-4.5389,-1.7203,0;-7.5493,-1.9872,0;-4.6998,1.9927,0;.4999,2.0426,0;-8.0657,-6.4425,0;-8.9127,-6.6228,0;-10.0722,-5.3361,0;-9.8049,-4.5124,0;-7.939,.4859,0;-8.1473,1.464,0;-2.0043,3.0094,0;-4.3919,1.1043,0;-4.5975,.3121,0;-7.4903,-.1854,0;-6.1603,-2.5083,0;.7813,-3.3951,0;-7.5311,-4.795,0;-7.5541,1.0791,0;

Duplicates DB12631_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12631_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12631_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12631_p7.sdf

Formula	C₄₂H₆₄N₁₂O₁₁
MW	913.04
InChIKey	RUBMHAHMIJSMHA-SXGJRJHKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	131
Number_Heavy_Atoms	65
Number_Rings	3
Number_Bonds	133
Rotat_Bonds	36
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	-5.09
logP	1.2824
PSA	392.85
MR	241.364
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-442.98355
PM7_Total_Energy_ev	-11507.02343
PM7_Electronic_Energy_ev	-166503.0075
PM7_Dipole_Debye	27.1456
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.257
PM7_LUMO_Energy_ev	-1.234
PM7_COSMO_Area_square_ang	733.15
PM7_COSMO_Volue_cubic_ang	1116.27
PM7_Electron_Affinity_ev	1.234
PM7_Ionization_Energy_ev	8.257
PM7_Energy_Gap_ev	7.023
PM7_Global_Hardness_ev	3.5115
PM7_Global_Softness_ev	0.28477858465043426
PM7_Chemical_Potential_ev	-4.7455
PM7_Electronigativity_ev	4.7455
PM7_Back_Donation_Energy_ev	-0.877875
PM7_Electrophilicity_ev	3.2065741492239783
OPENEYE_Name	(2~{S})-1-[(2~{S})-2-[[(2~{S},3~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-azaniumyl-3-carboxylato-propanoyl]amino]-5-(diaminomethyleneammonio)pentanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]-3-(1~{H}-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylate
SMILES	c1cc(ccc1CC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)[O-])Cc3cnc[nH]3)C(C)CC)NC(=O)C(CCCC)NC(=O)C(CCC[NH+]=C(N)N)NC(=O)C(CC(=O)[O-])[NH3+])O
Canonical_SMILES	CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)Cc1[nH]cnc1)[C@H](CC)C)Cc1ccc(cc1)O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)[NH3+])CCC[NH]=C(N)N
InChI	1/C42H64N12O11/c1-4-6-9-28(50-36(59)29(10-7-16-47-42(44)45)49-35(58)27(43)20-33(56)57)37(60)51-30(18-24-12-14-26(55)15-13-24)38(61)53-34(23(3)5-2)39(62)52-31(19-25-21-46-22-48-25)40(63)54-17-8-11-32(54)41(64)65/h12-15,21-23,27-32,34,55H,4-11,16-20,43H2,1-3H3,(H,46,48)(H,49,58)(H,50,59)(H,51,60)(H,52,62)(H,53,61)(H,56,57)(H,64,65)(H4,44,45,47)/f/h43,47-53H,44-45H2
InChI_3D	1S/C42H65N12O11/c1-4-6-9-28(50-36(59)29(10-7-16-47-42(44)45)49-35(58)27(43)20-33(56)57)37(60)51-30(18-24-12-14-26(55)15-13-24)38(61)53-34(23(3)5-2)39(62)52-31(19-25-21-46-22-48-25)40(63)54-17-8-11-32(54)41(64)65/h12-15,21-23,27-32,34,47,55H,4-11,16-20,43-45H2,1-3H3,(H,46,48)(H,49,58)(H,50,59)(H,51,60)(H,52,62)(H,53,61)(H,56,57)(H,64,65)/p+1/t23-,27-,28-,29-,30-,31-,32-,34-/m0/s1
AuxInfo	1/1/N:23,24,25,29,30,31,32,19,33,34,20,1,2,3,4,35,21,26,27,28,5,6,42,7,9,8,39,40,41,38,36,22,17,37,14,16,15,13,12,11,10,18,49,47,48,43,44,45,53,54,52,50,51,46,63,62,65,59,61,60,58,57,56,55,64/E:(12,13)(14,15)(44,45)(56,57)(64,65)/F:m/E:m/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNN+NNNNNOOOOOOOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;;;;;;;;;;;s19;s19;s10s20;;;;s7;s9;s17;s23;s24;s29;;s31;s32;s32;s11s27;s12;s13s26;s14s28;s15s33;s16s34;s25s30s37;s5d6;d18s35;s6s9;s11s21s22;s18;s18;s39;s12s36;s13s37;s15s38;s14s41;s16s40;d10;d11;d12;d13;d14;d15;d16;d17;s8;s10;s17;s1;s2;s3;s4;s5;s6;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s40;s41;s42;s45;s47;s47;s48;s48;s49;s49;s50;s51;s52;s53;s54;s63;s44;s49;/rC:-1.9808,-2.9556,0;-1.4453,-1.3053,0;-1.0247,-3.2659,0;-.4892,-1.6156,0;;1.3131,.9519,0;-2.1862,-1.9769,0;-.274,-2.5975,0;-.3065,.9519,0;1.85,6.1552,0;-.6404,3.1629,0;-2.6431,1.851,0;-3.2335,.4655,0;-8.8129,-.2114,0;-5.2362,-.8464,0;-6.6754,-1.2899,0;-10.9774,.3501,0;-8.7496,-5.3101,0;2.6841,3.3564,0;2.477,4.3363,0;1.8162,2.8597,0;1.4813,4.4445,0;-4.1948,-5.7367,0;-6.4478,3.0856,0;-4.2368,3.4194,0;-3.8508,-1.4368,0;-1.2577,1.2606,0;-9.9993,.5583,0;-4.4031,-4.7587,0;-5.4966,2.7769,0;-4.6113,-3.7806,0;-8.4233,-2.6845,0;-4.8196,-2.8025,0;-8.6315,-1.7064,0;-8.215,-3.6626,0;-.949,2.2117,0;-3.5943,2.1596,0;-3.5421,-.4856,0;-9.0212,.7666,0;-5.0279,-1.8245,0;-7.6535,-1.4982,0;-4.5454,2.4683,0;1.0014,0,0;-8.0067,-4.6406,0;.5007,1.5426,0;1.0712,3.5274,0;-8.5413,-6.2881,0;-9.7007,-5.0014,0;-8.0432,.9749,0;-1.9002,2.5204,0;-3.9029,1.2084,0;-4.4933,-.177,0;-7.8618,-.5201,0;-6.006,-2.0328,0;2.802,6.4615,0;-1.3098,3.9058,0;-2.4348,.8729,0;-2.2554,.6738,0;-9.5558,-.8809,0;-6.1874,-.5377,0;-6.3668,-.3387,0;-11.6468,1.0929,0;.6772,-2.9061,0;1.1088,6.8265,0;-11.286,-.6011,0;-2.3527,-3.2898,0;-1.5501,-.8165,0;-.922,-3.7552,0;-.1187,-1.2798,0;-.2944,-.4041,0;1.7888,1.1058,0;3.1599,3.51,0;2.8861,2.8991,0;2.4783,4.8363,0;2.9743,4.3876,0;2.1094,2.4547,0;1.4447,2.5251,0;1.0061,4.6001,0;-4.6838,-5.8409,0;-3.7057,-5.6326,0;-4.0906,-6.2258,0;-6.2935,3.5611,0;-6.6021,2.61,0;-6.9234,3.2399,0;-3.7612,3.2651,0;-4.7124,3.5738,0;-4.0825,3.895,0;-4.0051,-1.9124,0;-4.3264,-1.2825,0;-1.7333,1.4149,0;-1.412,.785,0;-10.1034,1.0474,0;-9.8951,.0693,0;-3.914,-4.6545,0;-4.8921,-4.8628,0;-5.6509,2.3013,0;-5.3423,3.2525,0;-4.1223,-3.6765,0;-5.1004,-3.8847,0;-7.9342,-2.5804,0;-8.9123,-2.7887,0;-4.3306,-2.6984,0;-5.3087,-2.9067,0;-9.1206,-1.8106,0;-8.7357,-1.2174,0;-7.7259,-3.5584,0;-8.704,-3.7667,0;-.4734,2.0574,0;-3.4399,2.6352,0;-3.0666,-.64,0;-9.1254,1.2557,0;-4.5389,-1.7203,0;-7.5493,-1.9872,0;-4.6998,1.9927,0;.4999,2.0426,0;-8.0657,-6.4425,0;-8.9127,-6.6228,0;-10.0722,-5.3361,0;-9.8049,-4.5124,0;-7.939,.4859,0;-8.1473,1.464,0;-2.0043,3.0094,0;-4.3919,1.1043,0;-4.5975,.3121,0;-7.4903,-.1854,0;-6.1603,-2.5083,0;.7813,-3.3951,0;-7.5311,-4.795,0;-7.5541,1.0791,0;
Duplicates	DB12631_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12631_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12631_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12631_p7.sdf