CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16664_t0 (5799)

Formula C₁₂H₁₅N₃O₂S

MW 265.33

InChIKey HXHWSAZORRCQMX-YENFCIRVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.13

logP 3.3163

PSA 92.31

MR 73.2154

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.73156

PM7_Total_Energy_ev -3002.2493

PM7_Electronic_Energy_ev -18797.54029

PM7_Dipole_Debye 3.46018

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.204

PM7_LUMO_Energy_ev -0.524

PM7_COSMO_Area_square_ang 293.66

PM7_COSMO_Volue_cubic_ang 302.8

PM7_Electron_Affinity_ev 0.524

PM7_Ionization_Energy_ev 8.204

PM7_Energy_Gap_ev 7.68

PM7_Global_Hardness_ev 3.84

PM7_Global_Softness_ev 0.2604166666666667

PM7_Chemical_Potential_ev -4.364

PM7_Electronigativity_ev 4.364

PM7_Back_Donation_Energy_ev -0.96

PM7_Electrophilicity_ev 2.4797520833333335

OPENEYE_Name methyl ~{N}-(5-propylsulfanyl-1~{H}-benzimidazol-2-yl)carbamate

SMILES c1cc(cc2c1[nH]c(n2)NC(=O)OC)SCCC

Canonical_SMILES CCCSc1ccc2c(c1)nc([nH]2)NC(=O)OC

InChI 1/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)/f/h13,15H

InChI_3D 1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)

AuxInfo 1/1/N:9,10,11,2,1,12,3,6,5,4,7,8,14,13,15,16,17,18/F:m/rA:33nCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;;s9;s11;s4d7;s5s7;s7s8;d8;s8s10;s6s12;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s14;s15;/rC:.868,.5079,0;;.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;3.2858,-.5036,0;4.7859,-1.3695,0;-2.8639,-2.5098,0;4.786,-3.1016,0;-1.8639,-2.5084,0;-.8639,-2.507,0;2.6938,-1.3184,0;2.6938,.311,0;4.2858,-.5035,0;5.7859,-1.3695,0;4.2859,-2.2356,0;-.8653,-1.507,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;-2.8632,-3.0098,0;-2.8646,-2.0098,0;-3.3639,-2.5105,0;5.2189,-2.8516,0;4.353,-3.3516,0;5.036,-3.5346,0;-1.8646,-2.0084,0;-1.8632,-3.0084,0;-.8632,-3.007,0;-.3639,-2.5063,0;2.8483,.7865,0;4.5358,-.0705,0;

Duplicates ChEBI16664_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16664_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16664_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16664_t0.sdf

Formula	C₁₂H₁₅N₃O₂S
MW	265.33
InChIKey	HXHWSAZORRCQMX-YENFCIRVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.13
logP	3.3163
PSA	92.31
MR	73.2154
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.73156
PM7_Total_Energy_ev	-3002.2493
PM7_Electronic_Energy_ev	-18797.54029
PM7_Dipole_Debye	3.46018
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.204
PM7_LUMO_Energy_ev	-0.524
PM7_COSMO_Area_square_ang	293.66
PM7_COSMO_Volue_cubic_ang	302.8
PM7_Electron_Affinity_ev	0.524
PM7_Ionization_Energy_ev	8.204
PM7_Energy_Gap_ev	7.68
PM7_Global_Hardness_ev	3.84
PM7_Global_Softness_ev	0.2604166666666667
PM7_Chemical_Potential_ev	-4.364
PM7_Electronigativity_ev	4.364
PM7_Back_Donation_Energy_ev	-0.96
PM7_Electrophilicity_ev	2.4797520833333335
OPENEYE_Name	methyl ~{N}-(5-propylsulfanyl-1~{H}-benzimidazol-2-yl)carbamate
SMILES	c1cc(cc2c1[nH]c(n2)NC(=O)OC)SCCC
Canonical_SMILES	CCCSc1ccc2c(c1)nc([nH]2)NC(=O)OC
InChI	1/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)/f/h13,15H
InChI_3D	1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)
AuxInfo	1/1/N:9,10,11,2,1,12,3,6,5,4,7,8,14,13,15,16,17,18/F:m/rA:33nCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;;s9;s11;s4d7;s5s7;s7s8;d8;s8s10;s6s12;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s14;s15;/rC:.868,.5079,0;;.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;3.2858,-.5036,0;4.7859,-1.3695,0;-2.8639,-2.5098,0;4.786,-3.1016,0;-1.8639,-2.5084,0;-.8639,-2.507,0;2.6938,-1.3184,0;2.6938,.311,0;4.2858,-.5035,0;5.7859,-1.3695,0;4.2859,-2.2356,0;-.8653,-1.507,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;-2.8632,-3.0098,0;-2.8646,-2.0098,0;-3.3639,-2.5105,0;5.2189,-2.8516,0;4.353,-3.3516,0;5.036,-3.5346,0;-1.8646,-2.0084,0;-1.8632,-3.0084,0;-.8632,-3.007,0;-.3639,-2.5063,0;2.8483,.7865,0;4.5358,-.0705,0;
Duplicates	ChEBI16664_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16664_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16664_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16664_t0.sdf