CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12613_p7 (10386)

Formula C₃₆H₆₀N₁₀O₁₂

MW 824.93

InChIKey DWLTUUXCVGVRAV-WAWALEPXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 119

Number_Heavy_Atoms 58

Number_Rings 2

Number_Bonds 120

Rotat_Bonds 31

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 22

HB_Donor 10

HB_Acceptor 12

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 22

Lipinski_Violations 3

XLogP3 0

XLogP -4.01

logP -1.8264

PSA 357.47

MR 212.682

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -577.37617

PM7_Total_Energy_ev -10641.83292

PM7_Electronic_Energy_ev -144308.72539

PM7_Dipole_Debye 16.67767

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.348

PM7_LUMO_Energy_ev -0.513

PM7_COSMO_Area_square_ang 653.5

PM7_COSMO_Volue_cubic_ang 1006.81

PM7_Electron_Affinity_ev 0.513

PM7_Ionization_Energy_ev 8.348

PM7_Energy_Gap_ev 7.835

PM7_Global_Hardness_ev 3.9175

PM7_Global_Softness_ev 0.2552648372686662

PM7_Chemical_Potential_ev -4.4305

PM7_Electronigativity_ev 4.4305

PM7_Back_Donation_Energy_ev -0.979375

PM7_Electrophilicity_ev 2.5053388959795786

OPENEYE_Name (2~{S})-5-amino-2-[[(2~{S})-1-[(2~{S},3~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-1-[(2~{S})-2-[[(2~{S})-4-amino-2-azaniumyl-4-oxo-butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-butanoyl]amino]-3-hydroxy-propanoyl]amino]-3-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxo-pentanoate

SMILES C(=O)(C1CCCN1C(=O)C(C)NC(=O)C(CC(=O)N)[NH3+])NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)[O-])CCC(=O)N)C(C)CC)CO)C(C)C

Canonical_SMILES OC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)CCC(=O)N)[C@H](CC)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(=O)N)[NH3+])C

InChI 1/C36H60N10O12/c1-6-18(4)28(35(56)46-14-8-9-23(46)31(52)41-21(36(57)58)11-12-25(38)48)44-30(51)22(16-47)42-33(54)27(17(2)3)43-32(53)24-10-7-13-45(24)34(55)19(5)40-29(50)20(37)15-26(39)49/h17-24,27-28,47H,6-16,37H2,1-5H3,(H2,38,48)(H2,39,49)(H,40,50)(H,41,52)(H,42,54)(H,43,53)(H,44,51)(H,57,58)/f/h37,40-44H,38-39H2

InChI_3D 1S/C36H60N10O12/c1-6-18(4)28(35(56)46-14-8-9-23(46)31(52)41-21(36(57)58)11-12-25(38)48)44-30(51)22(16-47)42-33(54)27(17(2)3)43-32(53)24-10-7-13-45(24)34(55)19(5)40-29(50)20(37)15-26(39)49/h17-24,27-28,47H,6-16,37H2,1-5H3,(H2,38,48)(H2,39,49)(H,40,50)(H,41,52)(H,42,54)(H,43,53)(H,44,51)(H,57,58)/p+1/t18-,19-,20-,21-,22-,23-,24-,27-,28-/m0/s1

AuxInfo 1/1/N:19,21,22,23,20,26,11,12,14,13,27,24,15,16,25,28,35,36,29,31,34,32,18,17,5,6,33,30,7,8,2,1,9,3,4,10,41,39,40,44,43,46,42,45,37,38,58,51,52,53,54,48,47,55,49,50,56,57/E:(2,3)(57,58)/F:m/E:m/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNNNNOOOOOOOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s11;s12;s11;s12;s1s13;s2s14;;;;;;s5;s6;s19;s24;;s3s20;s4;s7s25;s8s28;s9;s10s27;s21s22s33;s23s26s30;s3s15s17;s4s16s18;s5;s6;s31;s1s33;s2s34;s7s29;s8s30;s9s32;d1;d2;d3;d4;d5;d6;d7;d8;d9;d10;s10;s28;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s34;s35;s36;s39;s39;s40;s40;s41;s41;s42;s43;s44;s45;s46;s58;s41;/rC:1.8142,1.8173,0;3.4871,-4.7599,0;.4981,3.2926,0;2.1748,-3.2812,0;6.4744,-8.2349,0;-1.6062,7.3875,0;-.3713,5.5233,0;2.8102,-1.9158,0;2.4467,.4506,0;5.8518,-5.1346,0;;1.6682,-6.5725,0;1.0015,0,0;2.6697,-6.5751,0;-.3065,.9518,0;1.3641,-5.6199,0;1.3133,.9518,0;2.9839,-5.6241,0;-.558,-4.0103,0;-1.2355,4.2899,0;4.6789,.5822,0;5.0464,1.9478,0;-.4217,-1.7784,0;5.9776,-7.3671,0;-.7394,6.8888,0;-.0571,-3.1448,0;5.4807,-6.4992,0;4.1767,-1.5512,0;-.3687,3.7913,0;1.3093,-2.7802,0;.1274,6.3901,0;3.3112,-1.0503,0;3.3133,.9497,0;4.9839,-5.6314,0;4.1799,1.4487,0;.4438,-2.2793,0;.5008,1.5426,0;2.173,-5.0312,0;7.4744,-8.2386,0;-1.6077,8.3875,0;.9942,5.8914,0;2.8142,1.8162,0;4.4871,-4.7635,0;.13,4.6581,0;1.8102,-1.9148,0;2.4457,-.5494,0;1.3151,2.6838,0;2.9903,-3.892,0;1.3634,3.7939,0;3.0414,-2.7821,0;5.9712,-9.0991,0;-2.4715,6.8861,0;-1.3713,5.5218,0;3.3093,-2.7824,0;1.5812,.9515,0;6.716,-5.6377,0;5.8554,-4.1346,0;5.0422,-2.0522,0;.0518,-.4973,0;-.4893,-.1031,0;1.7187,-7.0699,0;1.1786,-6.6743,0;1.4904,-.1047,0;.9488,-.4972,0;3.1583,-6.6811,0;2.6157,-7.0721,0;-.7634,.7487,0;-.5571,1.3845,0;.9067,-5.8218,0;1.1146,-5.1866,0;1.7697,.7476,0;3.4398,-5.8294,0;-.1253,-4.2608,0;-.9908,-3.7599,0;-.8085,-4.4431,0;-1.4848,3.8566,0;-1.6688,4.5393,0;-.9861,4.7233,0;5.1122,.8317,0;4.2457,.3327,0;4.9285,.1489,0;5.296,1.5145,0;4.7969,2.3811,0;5.4797,2.1974,0;-.1712,-1.3457,0;-.6721,-2.2112,0;-.8544,-1.5279,0;5.5436,-7.6155,0;6.4115,-7.1187,0;-.4901,7.3222,0;-.9888,6.4554,0;-.4898,-2.8944,0;.3757,-3.3953,0;5.0468,-6.7477,0;5.9147,-6.2508,0;4.4271,-1.1185,0;3.9262,-1.984,0;-.618,3.3579,0;1.0589,-3.213,0;.3767,6.8235,0;3.5616,-.6176,0;3.5628,.5164,0;4.55,-5.8798,0;3.9303,1.882,0;.6943,-1.8466,0;7.726,-7.8065,0;7.7228,-8.6725,0;-2.0411,8.6368,0;-1.1751,8.6381,0;1.2435,6.3248,0;.7448,5.458,0;3.0647,2.249,0;4.7387,-4.3314,0;.63,4.6588,0;1.5607,-1.4815,0;2.0124,-.7989,0;5.4754,-1.8026,0;1.4275,5.6421,0;

Duplicates DB12613_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12613_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12613_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12613_p7.sdf

Formula	C₃₆H₆₀N₁₀O₁₂
MW	824.93
InChIKey	DWLTUUXCVGVRAV-WAWALEPXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	119
Number_Heavy_Atoms	58
Number_Rings	2
Number_Bonds	120
Rotat_Bonds	31
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	22
HB_Donor	10
HB_Acceptor	12
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	22
Lipinski_Violations	3
XLogP3	0
XLogP	-4.01
logP	-1.8264
PSA	357.47
MR	212.682
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-577.37617
PM7_Total_Energy_ev	-10641.83292
PM7_Electronic_Energy_ev	-144308.72539
PM7_Dipole_Debye	16.67767
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.348
PM7_LUMO_Energy_ev	-0.513
PM7_COSMO_Area_square_ang	653.5
PM7_COSMO_Volue_cubic_ang	1006.81
PM7_Electron_Affinity_ev	0.513
PM7_Ionization_Energy_ev	8.348
PM7_Energy_Gap_ev	7.835
PM7_Global_Hardness_ev	3.9175
PM7_Global_Softness_ev	0.2552648372686662
PM7_Chemical_Potential_ev	-4.4305
PM7_Electronigativity_ev	4.4305
PM7_Back_Donation_Energy_ev	-0.979375
PM7_Electrophilicity_ev	2.5053388959795786
OPENEYE_Name	(2~{S})-5-amino-2-[[(2~{S})-1-[(2~{S},3~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-1-[(2~{S})-2-[[(2~{S})-4-amino-2-azaniumyl-4-oxo-butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-butanoyl]amino]-3-hydroxy-propanoyl]amino]-3-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxo-pentanoate
SMILES	C(=O)(C1CCCN1C(=O)C(C)NC(=O)C(CC(=O)N)[NH3+])NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)[O-])CCC(=O)N)C(C)CC)CO)C(C)C
Canonical_SMILES	OC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)CCC(=O)N)[C@H](CC)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(=O)N)[NH3+])C
InChI	1/C36H60N10O12/c1-6-18(4)28(35(56)46-14-8-9-23(46)31(52)41-21(36(57)58)11-12-25(38)48)44-30(51)22(16-47)42-33(54)27(17(2)3)43-32(53)24-10-7-13-45(24)34(55)19(5)40-29(50)20(37)15-26(39)49/h17-24,27-28,47H,6-16,37H2,1-5H3,(H2,38,48)(H2,39,49)(H,40,50)(H,41,52)(H,42,54)(H,43,53)(H,44,51)(H,57,58)/f/h37,40-44H,38-39H2
InChI_3D	1S/C36H60N10O12/c1-6-18(4)28(35(56)46-14-8-9-23(46)31(52)41-21(36(57)58)11-12-25(38)48)44-30(51)22(16-47)42-33(54)27(17(2)3)43-32(53)24-10-7-13-45(24)34(55)19(5)40-29(50)20(37)15-26(39)49/h17-24,27-28,47H,6-16,37H2,1-5H3,(H2,38,48)(H2,39,49)(H,40,50)(H,41,52)(H,42,54)(H,43,53)(H,44,51)(H,57,58)/p+1/t18-,19-,20-,21-,22-,23-,24-,27-,28-/m0/s1
AuxInfo	1/1/N:19,21,22,23,20,26,11,12,14,13,27,24,15,16,25,28,35,36,29,31,34,32,18,17,5,6,33,30,7,8,2,1,9,3,4,10,41,39,40,44,43,46,42,45,37,38,58,51,52,53,54,48,47,55,49,50,56,57/E:(2,3)(57,58)/F:m/E:m/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNNNNOOOOOOOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s11;s12;s11;s12;s1s13;s2s14;;;;;;s5;s6;s19;s24;;s3s20;s4;s7s25;s8s28;s9;s10s27;s21s22s33;s23s26s30;s3s15s17;s4s16s18;s5;s6;s31;s1s33;s2s34;s7s29;s8s30;s9s32;d1;d2;d3;d4;d5;d6;d7;d8;d9;d10;s10;s28;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s34;s35;s36;s39;s39;s40;s40;s41;s41;s42;s43;s44;s45;s46;s58;s41;/rC:1.8142,1.8173,0;3.4871,-4.7599,0;.4981,3.2926,0;2.1748,-3.2812,0;6.4744,-8.2349,0;-1.6062,7.3875,0;-.3713,5.5233,0;2.8102,-1.9158,0;2.4467,.4506,0;5.8518,-5.1346,0;;1.6682,-6.5725,0;1.0015,0,0;2.6697,-6.5751,0;-.3065,.9518,0;1.3641,-5.6199,0;1.3133,.9518,0;2.9839,-5.6241,0;-.558,-4.0103,0;-1.2355,4.2899,0;4.6789,.5822,0;5.0464,1.9478,0;-.4217,-1.7784,0;5.9776,-7.3671,0;-.7394,6.8888,0;-.0571,-3.1448,0;5.4807,-6.4992,0;4.1767,-1.5512,0;-.3687,3.7913,0;1.3093,-2.7802,0;.1274,6.3901,0;3.3112,-1.0503,0;3.3133,.9497,0;4.9839,-5.6314,0;4.1799,1.4487,0;.4438,-2.2793,0;.5008,1.5426,0;2.173,-5.0312,0;7.4744,-8.2386,0;-1.6077,8.3875,0;.9942,5.8914,0;2.8142,1.8162,0;4.4871,-4.7635,0;.13,4.6581,0;1.8102,-1.9148,0;2.4457,-.5494,0;1.3151,2.6838,0;2.9903,-3.892,0;1.3634,3.7939,0;3.0414,-2.7821,0;5.9712,-9.0991,0;-2.4715,6.8861,0;-1.3713,5.5218,0;3.3093,-2.7824,0;1.5812,.9515,0;6.716,-5.6377,0;5.8554,-4.1346,0;5.0422,-2.0522,0;.0518,-.4973,0;-.4893,-.1031,0;1.7187,-7.0699,0;1.1786,-6.6743,0;1.4904,-.1047,0;.9488,-.4972,0;3.1583,-6.6811,0;2.6157,-7.0721,0;-.7634,.7487,0;-.5571,1.3845,0;.9067,-5.8218,0;1.1146,-5.1866,0;1.7697,.7476,0;3.4398,-5.8294,0;-.1253,-4.2608,0;-.9908,-3.7599,0;-.8085,-4.4431,0;-1.4848,3.8566,0;-1.6688,4.5393,0;-.9861,4.7233,0;5.1122,.8317,0;4.2457,.3327,0;4.9285,.1489,0;5.296,1.5145,0;4.7969,2.3811,0;5.4797,2.1974,0;-.1712,-1.3457,0;-.6721,-2.2112,0;-.8544,-1.5279,0;5.5436,-7.6155,0;6.4115,-7.1187,0;-.4901,7.3222,0;-.9888,6.4554,0;-.4898,-2.8944,0;.3757,-3.3953,0;5.0468,-6.7477,0;5.9147,-6.2508,0;4.4271,-1.1185,0;3.9262,-1.984,0;-.618,3.3579,0;1.0589,-3.213,0;.3767,6.8235,0;3.5616,-.6176,0;3.5628,.5164,0;4.55,-5.8798,0;3.9303,1.882,0;.6943,-1.8466,0;7.726,-7.8065,0;7.7228,-8.6725,0;-2.0411,8.6368,0;-1.1751,8.6381,0;1.2435,6.3248,0;.7448,5.458,0;3.0647,2.249,0;4.7387,-4.3314,0;.63,4.6588,0;1.5607,-1.4815,0;2.0124,-.7989,0;5.4754,-1.8026,0;1.4275,5.6421,0;
Duplicates	DB12613_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12613_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12613_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12613_p7.sdf