CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05932_p0_t0 (5596)

Formula C₁₈H₁₉N₅O₃S

MW 385.44

InChIKey GAOHLWCIAJNSEE-XUWSGZCTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.76

logP 4.0244

PSA 147.43

MR 104.272

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.98448

PM7_Total_Energy_ev -4460.92228

PM7_Electronic_Energy_ev -33055.27342

PM7_Dipole_Debye 3.31097

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.358

PM7_LUMO_Energy_ev -0.579

PM7_COSMO_Area_square_ang 399.82

PM7_COSMO_Volue_cubic_ang 434.62

PM7_Electron_Affinity_ev 0.579

PM7_Ionization_Energy_ev 8.358

PM7_Energy_Gap_ev 7.779

PM7_Global_Hardness_ev 3.8895

PM7_Global_Softness_ev 0.2571024553284484

PM7_Chemical_Potential_ev -4.4685

PM7_Electronigativity_ev 4.4685

PM7_Back_Donation_Energy_ev -0.972375

PM7_Electrophilicity_ev 2.5668456421133823

OPENEYE_Name methyl ~{N}-[5-[4-[[(2~{S})-2-aminopropanoyl]amino]phenyl]sulfanyl-1~{H}-benzimidazol-2-yl]carbamate

SMILES c1cc(cc2c1[nH]c(n2)NC(=O)OC)Sc3ccc(cc3)NC(=O)C(C)N

Canonical_SMILES COC(=O)Nc1nc2c([nH]1)ccc(c2)Sc1ccc(cc1)NC(=O)[C@@H](N)C

InChI 1/C18H19N5O3S/c1-10(19)16(24)20-11-3-5-12(6-4-11)27-13-7-8-14-15(9-13)22-17(21-14)23-18(25)26-2/h3-10H,19H2,1-2H3,(H,20,24)(H2,21,22,23,25)/f/h20-21,23H

InChI_3D 1S/C18H19N5O3S/c1-10(19)16(24)20-11-3-5-12(6-4-11)27-13-7-8-14-15(9-13)22-17(21-14)23-18(25)26-2/h3-10H,19H2,1-2H3,(H,20,24)(H2,21,22,23,25)/t10-/m0/s1

AuxInfo 1/1/N:16,17,2,3,5,6,4,1,7,18,10,11,12,9,8,14,13,15,21,22,20,19,23,24,25,26,27/E:(3,4)(5,6)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s7;s1d8;s2d3;s5d6;s4d7;;;;;;s14s16;s8d13;s9s13;s18;s10s14;s13s15;d14;d15;s15s17;s11s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s20;s21;s21;s22;s23;/rC:.868,.5079,0;-2.3783,-4.397,0;-.6433,-4.3946,0;;-2.3797,-3.3918,0;-.6447,-3.3894,0;.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;-1.5101,-4.8933,0;-1.5129,-2.8829,0;0,-1.0058,0;3.2858,-.5036,0;-2.373,-7.1445,0;4.7859,-1.3695,0;-2.3702,-9.1445,0;4.786,-3.1016,0;-2.3716,-8.1445,0;2.6938,-1.3184,0;2.6938,.311,0;-3.3716,-8.1459,0;-1.5076,-6.6433,0;4.2858,-.5035,0;-3.2397,-6.6457,0;5.7859,-1.3695,0;4.2859,-2.2356,0;-1.5143,-1.8829,0;.868,1.0079,0;-2.8106,-4.6483,0;-.2103,-4.6446,0;-.4337,.2487,0;-2.8138,-3.1437,0;-.2113,-3.1401,0;.8677,-2.0037,0;-2.8702,-9.1452,0;-1.8702,-9.1438,0;-2.3695,-9.6445,0;5.2189,-2.8516,0;4.353,-3.3516,0;5.036,-3.5346,0;-1.8716,-8.1438,0;2.8483,.7865,0;-3.6222,-7.7133,0;-3.621,-8.5793,0;-1.0743,-6.8927,0;4.5358,-.0705,0;

Duplicates DB05932_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05932_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05932_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05932_p0_t0.sdf

Formula	C₁₈H₁₉N₅O₃S
MW	385.44
InChIKey	GAOHLWCIAJNSEE-XUWSGZCTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.76
logP	4.0244
PSA	147.43
MR	104.272
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.98448
PM7_Total_Energy_ev	-4460.92228
PM7_Electronic_Energy_ev	-33055.27342
PM7_Dipole_Debye	3.31097
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.358
PM7_LUMO_Energy_ev	-0.579
PM7_COSMO_Area_square_ang	399.82
PM7_COSMO_Volue_cubic_ang	434.62
PM7_Electron_Affinity_ev	0.579
PM7_Ionization_Energy_ev	8.358
PM7_Energy_Gap_ev	7.779
PM7_Global_Hardness_ev	3.8895
PM7_Global_Softness_ev	0.2571024553284484
PM7_Chemical_Potential_ev	-4.4685
PM7_Electronigativity_ev	4.4685
PM7_Back_Donation_Energy_ev	-0.972375
PM7_Electrophilicity_ev	2.5668456421133823
OPENEYE_Name	methyl ~{N}-[5-[4-[[(2~{S})-2-aminopropanoyl]amino]phenyl]sulfanyl-1~{H}-benzimidazol-2-yl]carbamate
SMILES	c1cc(cc2c1[nH]c(n2)NC(=O)OC)Sc3ccc(cc3)NC(=O)C(C)N
Canonical_SMILES	COC(=O)Nc1nc2c([nH]1)ccc(c2)Sc1ccc(cc1)NC(=O)[C@@H](N)C
InChI	1/C18H19N5O3S/c1-10(19)16(24)20-11-3-5-12(6-4-11)27-13-7-8-14-15(9-13)22-17(21-14)23-18(25)26-2/h3-10H,19H2,1-2H3,(H,20,24)(H2,21,22,23,25)/f/h20-21,23H
InChI_3D	1S/C18H19N5O3S/c1-10(19)16(24)20-11-3-5-12(6-4-11)27-13-7-8-14-15(9-13)22-17(21-14)23-18(25)26-2/h3-10H,19H2,1-2H3,(H,20,24)(H2,21,22,23,25)/t10-/m0/s1
AuxInfo	1/1/N:16,17,2,3,5,6,4,1,7,18,10,11,12,9,8,14,13,15,21,22,20,19,23,24,25,26,27/E:(3,4)(5,6)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s7;s1d8;s2d3;s5d6;s4d7;;;;;;s14s16;s8d13;s9s13;s18;s10s14;s13s15;d14;d15;s15s17;s11s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s20;s21;s21;s22;s23;/rC:.868,.5079,0;-2.3783,-4.397,0;-.6433,-4.3946,0;;-2.3797,-3.3918,0;-.6447,-3.3894,0;.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;-1.5101,-4.8933,0;-1.5129,-2.8829,0;0,-1.0058,0;3.2858,-.5036,0;-2.373,-7.1445,0;4.7859,-1.3695,0;-2.3702,-9.1445,0;4.786,-3.1016,0;-2.3716,-8.1445,0;2.6938,-1.3184,0;2.6938,.311,0;-3.3716,-8.1459,0;-1.5076,-6.6433,0;4.2858,-.5035,0;-3.2397,-6.6457,0;5.7859,-1.3695,0;4.2859,-2.2356,0;-1.5143,-1.8829,0;.868,1.0079,0;-2.8106,-4.6483,0;-.2103,-4.6446,0;-.4337,.2487,0;-2.8138,-3.1437,0;-.2113,-3.1401,0;.8677,-2.0037,0;-2.8702,-9.1452,0;-1.8702,-9.1438,0;-2.3695,-9.6445,0;5.2189,-2.8516,0;4.353,-3.3516,0;5.036,-3.5346,0;-1.8716,-8.1438,0;2.8483,.7865,0;-3.6222,-7.7133,0;-3.621,-8.5793,0;-1.0743,-6.8927,0;4.5358,-.0705,0;
Duplicates	DB05932_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05932_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05932_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05932_p0_t0.sdf