CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104460_s0_p7 (4638)

Formula C₃₇H₄₇N₆O₄S

MW 671.88

InChIKey HTBDAWPIJDBOHN-JWEPUKNZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 96

Number_Heavy_Atoms 48

Number_Rings 4

Number_Bonds 99

Rotat_Bonds 21

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.58

logP 3.62208

PSA 176.12

MR 201.64

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 76.14876

PM7_Total_Energy_ev -7646.5684

PM7_Electronic_Energy_ev -96430.83846

PM7_Dipole_Debye 25.32611

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.573

PM7_LUMO_Energy_ev -4.077

PM7_COSMO_Area_square_ang 571.26

PM7_COSMO_Volue_cubic_ang 847.93

PM7_Electron_Affinity_ev 4.077

PM7_Ionization_Energy_ev 10.573

PM7_Energy_Gap_ev 6.496

PM7_Global_Hardness_ev 3.248

PM7_Global_Softness_ev 0.3078817733990148

PM7_Chemical_Potential_ev -7.325

PM7_Electronigativity_ev 7.325

PM7_Back_Donation_Energy_ev -0.812

PM7_Electrophilicity_ev 8.259794488916256

OPENEYE_Name (2~{S})-2-[[2-[(~{R})-[(2~{S},3~{R})-2-[[2-[(4~{S})-1-[(4-cyanophenyl)methyl]-4,5-dihydroimidazol-3-ium-4-yl]acetyl]amino]-3-methyl-pentyl]-(1-naphthylmethyl)ammonio]acetyl]amino]-4-methylsulfanyl-butanoate

SMILES C(#N)c1ccc(cc1)CN2C=[NH+]C(C2)CC(=O)NC(C[NH+](Cc3cccc4c3cccc4)CC(=O)NC(C(=O)[O-])CCSC)C(C)CC

Canonical_SMILES CSCC[C@@H](C(=O)O)NC(=O)C[N@H+](Cc1cccc2c1cccc2)C[C@H]([C@@H](CC)C)NC(=O)C[C@@H]1[NH]=CN(C1)Cc1ccc(cc1)C#N

InChI 1/C37H46N6O4S/c1-4-26(2)34(41-35(44)18-31-22-43(25-39-31)20-28-14-12-27(19-38)13-15-28)23-42(24-36(45)40-33(37(46)47)16-17-48-3)21-30-10-7-9-29-8-5-6-11-32(29)30/h5-15,25-26,31,33-34H,4,16-18,20-24H2,1-3H3,(H,40,45)(H,41,44)(H,46,47)/p+1/fC37H47N6O4S/h39-42H/q+1

InChI_3D 1S/C37H47N6O4S/c1-4-26(2)34(41-35(44)18-31-22-43(25-39-31)20-28-14-12-27(19-38)13-15-28)23-42(24-36(45)40-33(37(46)47)16-17-48-3)21-30-10-7-9-29-8-5-6-11-32(29)30/h5-15,25-26,31,33-34,39H,4,16-18,20-24H2,1-3H3,(H,40,45)(H,41,44)(H,46,47)/p+1/t26-,31+,33+,34-/m1/s1

AuxInfo 1/1/N:24,25,26,31,2,3,4,7,9,10,8,5,6,11,12,32,34,29,1,27,28,22,33,30,18,36,13,16,14,17,23,15,35,37,19,20,21,38,39,41,42,43,40,44,45,46,47,48/E:(12,13)(14,15)(46,47)/F:m/E:m/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNN+OOOO-SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;;s2;s3;d4;s4;d5;s6;s1s5d6;d7s9;d8s14;s11d12;d10s15;;;;;;s22;;;;s16;s17;s19s23;s20;s24;;;s32;s21s32;s25s31;s33s36;t1;d18s23;s18s22s27;s20s35;s19s37;s28s30s33;d19;d20;d21;s21;s26s34;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s22;s22;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;s34;s35;s36;s37;s41;s42;s39;s43;/rC:3.9418,-4.0569,0;-8.1847,-2.2644,0;-7.2668,-1.8535,0;-9.6025,.908,0;2.3606,-3.3535,0;3.7654,-2.3353,0;-8.9937,-1.6756,0;-7.1579,-.8538,0;-9.704,-.0917,0;-8.6841,1.3178,0;1.7707,-2.5396,0;3.1755,-1.5214,0;3.3549,-3.2472,0;-8.8945,-.6789,0;-7.976,-.2692,0;2.1751,-1.6194,0;-7.8672,.7277,0;1.3131,.9519,0;-2.8195,-.165,0;-6.1666,3.6723,0;-7.9733,5.605,0;;-.3065,.9519,0;-3.3234,-2.7243,0;-5.0495,-1.3029,0;-11.2224,3.0666,0;1.5883,-.8097,0;-6.268,1.4385,0;-1.9057,.2411,0;-5.7604,2.7585,0;-3.7296,-1.8105,0;-8.481,4.2851,0;-4.9481,.9309,0;-9.3948,3.8789,0;-7.5672,4.6912,0;-4.1357,-.8967,0;-4.5419,.0171,0;4.5287,-4.8666,0;.5007,1.5426,0;1.0014,0,0;-7.161,3.7774,0;-3.6281,.4232,0;-5.3542,1.8447,0;-2.9246,-1.1595,0;-5.5783,4.4809,0;-7.385,6.4137,0;-8.9678,5.7102,0;-10.3086,3.4727,0;-8.2367,-2.7617,0;-6.8625,-2.1477,0;-10.0077,1.201,0;2.1573,-3.8103,0;4.2628,-2.2843,0;-9.45,-1.8801,0;-6.7016,-.6495,0;-10.1603,-.2961,0;-8.6327,1.8151,0;1.2735,-2.5927,0;3.3807,-1.0654,0;1.7888,1.1058,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3846,0;-3.7803,-2.9274,0;-2.8665,-2.5212,0;-3.1203,-3.1812,0;-5.2526,-.846,0;-4.8465,-1.7598,0;-5.5064,-1.506,0;-11.4255,3.5235,0;-11.0193,2.6097,0;-11.6793,2.8635,0;1.1834,-1.1031,0;1.9931,-.5163,0;-6.4711,1.8954,0;-6.0649,.9816,0;-2.1087,.698,0;-1.7026,-.2158,0;-5.3035,2.9616,0;-6.2173,2.5554,0;-3.2727,-1.6074,0;-4.1865,-2.0136,0;-8.6841,4.742,0;-8.2779,3.8282,0;-5.405,.7278,0;-4.4912,1.134,0;-9.1917,3.422,0;-9.5979,4.3358,0;-7.1103,4.8943,0;-3.6788,-.6936,0;-4.9988,-.186,0;-7.4552,3.3731,0;-3.5755,.9205,0;.4999,2.0426,0;-4.8973,2.0478,0;

Duplicates CHEMBL104460_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104460_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104460_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104460_s0_p7.sdf

Formula	C₃₇H₄₇N₆O₄S
MW	671.88
InChIKey	HTBDAWPIJDBOHN-JWEPUKNZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	96
Number_Heavy_Atoms	48
Number_Rings	4
Number_Bonds	99
Rotat_Bonds	21
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.58
logP	3.62208
PSA	176.12
MR	201.64
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	76.14876
PM7_Total_Energy_ev	-7646.5684
PM7_Electronic_Energy_ev	-96430.83846
PM7_Dipole_Debye	25.32611
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.573
PM7_LUMO_Energy_ev	-4.077
PM7_COSMO_Area_square_ang	571.26
PM7_COSMO_Volue_cubic_ang	847.93
PM7_Electron_Affinity_ev	4.077
PM7_Ionization_Energy_ev	10.573
PM7_Energy_Gap_ev	6.496
PM7_Global_Hardness_ev	3.248
PM7_Global_Softness_ev	0.3078817733990148
PM7_Chemical_Potential_ev	-7.325
PM7_Electronigativity_ev	7.325
PM7_Back_Donation_Energy_ev	-0.812
PM7_Electrophilicity_ev	8.259794488916256
OPENEYE_Name	(2~{S})-2-[[2-[(~{R})-[(2~{S},3~{R})-2-[[2-[(4~{S})-1-[(4-cyanophenyl)methyl]-4,5-dihydroimidazol-3-ium-4-yl]acetyl]amino]-3-methyl-pentyl]-(1-naphthylmethyl)ammonio]acetyl]amino]-4-methylsulfanyl-butanoate
SMILES	C(#N)c1ccc(cc1)CN2C=[NH+]C(C2)CC(=O)NC(C[NH+](Cc3cccc4c3cccc4)CC(=O)NC(C(=O)[O-])CCSC)C(C)CC
Canonical_SMILES	CSCC[C@@H](C(=O)O)NC(=O)C[N@H+](Cc1cccc2c1cccc2)C[C@H]([C@@H](CC)C)NC(=O)C[C@@H]1[NH]=CN(C1)Cc1ccc(cc1)C#N
InChI	1/C37H46N6O4S/c1-4-26(2)34(41-35(44)18-31-22-43(25-39-31)20-28-14-12-27(19-38)13-15-28)23-42(24-36(45)40-33(37(46)47)16-17-48-3)21-30-10-7-9-29-8-5-6-11-32(29)30/h5-15,25-26,31,33-34H,4,16-18,20-24H2,1-3H3,(H,40,45)(H,41,44)(H,46,47)/p+1/fC37H47N6O4S/h39-42H/q+1
InChI_3D	1S/C37H47N6O4S/c1-4-26(2)34(41-35(44)18-31-22-43(25-39-31)20-28-14-12-27(19-38)13-15-28)23-42(24-36(45)40-33(37(46)47)16-17-48-3)21-30-10-7-9-29-8-5-6-11-32(29)30/h5-15,25-26,31,33-34,39H,4,16-18,20-24H2,1-3H3,(H,40,45)(H,41,44)(H,46,47)/p+1/t26-,31+,33+,34-/m1/s1
AuxInfo	1/1/N:24,25,26,31,2,3,4,7,9,10,8,5,6,11,12,32,34,29,1,27,28,22,33,30,18,36,13,16,14,17,23,15,35,37,19,20,21,38,39,41,42,43,40,44,45,46,47,48/E:(12,13)(14,15)(46,47)/F:m/E:m/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNN+OOOO-SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;;s2;s3;d4;s4;d5;s6;s1s5d6;d7s9;d8s14;s11d12;d10s15;;;;;;s22;;;;s16;s17;s19s23;s20;s24;;;s32;s21s32;s25s31;s33s36;t1;d18s23;s18s22s27;s20s35;s19s37;s28s30s33;d19;d20;d21;s21;s26s34;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s22;s22;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;s34;s35;s36;s37;s41;s42;s39;s43;/rC:3.9418,-4.0569,0;-8.1847,-2.2644,0;-7.2668,-1.8535,0;-9.6025,.908,0;2.3606,-3.3535,0;3.7654,-2.3353,0;-8.9937,-1.6756,0;-7.1579,-.8538,0;-9.704,-.0917,0;-8.6841,1.3178,0;1.7707,-2.5396,0;3.1755,-1.5214,0;3.3549,-3.2472,0;-8.8945,-.6789,0;-7.976,-.2692,0;2.1751,-1.6194,0;-7.8672,.7277,0;1.3131,.9519,0;-2.8195,-.165,0;-6.1666,3.6723,0;-7.9733,5.605,0;;-.3065,.9519,0;-3.3234,-2.7243,0;-5.0495,-1.3029,0;-11.2224,3.0666,0;1.5883,-.8097,0;-6.268,1.4385,0;-1.9057,.2411,0;-5.7604,2.7585,0;-3.7296,-1.8105,0;-8.481,4.2851,0;-4.9481,.9309,0;-9.3948,3.8789,0;-7.5672,4.6912,0;-4.1357,-.8967,0;-4.5419,.0171,0;4.5287,-4.8666,0;.5007,1.5426,0;1.0014,0,0;-7.161,3.7774,0;-3.6281,.4232,0;-5.3542,1.8447,0;-2.9246,-1.1595,0;-5.5783,4.4809,0;-7.385,6.4137,0;-8.9678,5.7102,0;-10.3086,3.4727,0;-8.2367,-2.7617,0;-6.8625,-2.1477,0;-10.0077,1.201,0;2.1573,-3.8103,0;4.2628,-2.2843,0;-9.45,-1.8801,0;-6.7016,-.6495,0;-10.1603,-.2961,0;-8.6327,1.8151,0;1.2735,-2.5927,0;3.3807,-1.0654,0;1.7888,1.1058,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3846,0;-3.7803,-2.9274,0;-2.8665,-2.5212,0;-3.1203,-3.1812,0;-5.2526,-.846,0;-4.8465,-1.7598,0;-5.5064,-1.506,0;-11.4255,3.5235,0;-11.0193,2.6097,0;-11.6793,2.8635,0;1.1834,-1.1031,0;1.9931,-.5163,0;-6.4711,1.8954,0;-6.0649,.9816,0;-2.1087,.698,0;-1.7026,-.2158,0;-5.3035,2.9616,0;-6.2173,2.5554,0;-3.2727,-1.6074,0;-4.1865,-2.0136,0;-8.6841,4.742,0;-8.2779,3.8282,0;-5.405,.7278,0;-4.4912,1.134,0;-9.1917,3.422,0;-9.5979,4.3358,0;-7.1103,4.8943,0;-3.6788,-.6936,0;-4.9988,-.186,0;-7.4552,3.3731,0;-3.5755,.9205,0;.4999,2.0426,0;-4.8973,2.0478,0;
Duplicates	CHEMBL104460_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104460_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104460_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104460_s0_p7.sdf