CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16664_t1 (5800)

Formula C₁₂H₁₅N₃O₂S

MW 265.33

InChIKey HXHWSAZORRCQMX-VPQZEOPVNA-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 -24.74962

PM7_Total_Energy_ev -3001.80329

PM7_Electronic_Energy_ev -18720.77335

PM7_Dipole_Debye 6.83431

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.24

PM7_LUMO_Energy_ev -0.512

PM7_COSMO_Area_square_ang 295.66

PM7_COSMO_Volue_cubic_ang 304.92

PM7_Electron_Affinity_ev 0.512

PM7_Ionization_Energy_ev 8.24

PM7_Energy_Gap_ev 7.728

PM7_Global_Hardness_ev 3.864

PM7_Global_Softness_ev 0.2587991718426501

PM7_Chemical_Potential_ev -4.376

PM7_Electronigativity_ev 4.376

PM7_Back_Donation_Energy_ev -0.966

PM7_Electrophilicity_ev 2.47792132505176

OPENEYE_Name methyl ~{N}-(6-propylsulfanyl-1~{H}-benzimidazol-2-yl)carbamate

SMILES c1cc(cc2c1nc([nH]2)NC(=O)OC)SCCC

Canonical_SMILES CCCSc1ccc2c(c1)[nH]c(n2)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/h14-15H

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;s4s7;s5d7;s7s8;d8;s8s10;s6s12;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s15;/rC:.868,-.4979,0;;.868,1.5137,0;1.736,1.0058,0;1.736,-.0013,0;0,1.0058,0;3.2858,.5022,0;4.7857,1.3683,0;-.8762,4.5033,0;6.2858,.5024,0;-.8733,3.5033,0;-.8704,2.5033,0;2.6938,1.3168,0;2.6938,-.3126,0;4.2858,.5023,0;4.2857,2.2343,0;5.7857,1.3684,0;-.8675,1.5033,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;-.3762,4.5047,0;-1.3762,4.5018,0;-.8777,5.0033,0;6.7188,.7524,0;5.8528,.2524,0;6.5358,.0694,0;-1.3733,3.5018,0;-.3733,3.5047,0;-1.3704,2.5018,0;-.3704,2.5047,0;2.8483,1.7923,0;4.5358,.0693,0;

Duplicates ChEBI16664_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16664_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16664_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16664_t1.sdf

Formula	C₁₂H₁₅N₃O₂S
MW	265.33
InChIKey	HXHWSAZORRCQMX-VPQZEOPVNA-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	-24.74962
PM7_Total_Energy_ev	-3001.80329
PM7_Electronic_Energy_ev	-18720.77335
PM7_Dipole_Debye	6.83431
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.24
PM7_LUMO_Energy_ev	-0.512
PM7_COSMO_Area_square_ang	295.66
PM7_COSMO_Volue_cubic_ang	304.92
PM7_Electron_Affinity_ev	0.512
PM7_Ionization_Energy_ev	8.24
PM7_Energy_Gap_ev	7.728
PM7_Global_Hardness_ev	3.864
PM7_Global_Softness_ev	0.2587991718426501
PM7_Chemical_Potential_ev	-4.376
PM7_Electronigativity_ev	4.376
PM7_Back_Donation_Energy_ev	-0.966
PM7_Electrophilicity_ev	2.47792132505176
OPENEYE_Name	methyl ~{N}-(6-propylsulfanyl-1~{H}-benzimidazol-2-yl)carbamate
SMILES	c1cc(cc2c1nc([nH]2)NC(=O)OC)SCCC
Canonical_SMILES	CCCSc1ccc2c(c1)[nH]c(n2)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/h14-15H
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;s4s7;s5d7;s7s8;d8;s8s10;s6s12;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s15;/rC:.868,-.4979,0;;.868,1.5137,0;1.736,1.0058,0;1.736,-.0013,0;0,1.0058,0;3.2858,.5022,0;4.7857,1.3683,0;-.8762,4.5033,0;6.2858,.5024,0;-.8733,3.5033,0;-.8704,2.5033,0;2.6938,1.3168,0;2.6938,-.3126,0;4.2858,.5023,0;4.2857,2.2343,0;5.7857,1.3684,0;-.8675,1.5033,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;-.3762,4.5047,0;-1.3762,4.5018,0;-.8777,5.0033,0;6.7188,.7524,0;5.8528,.2524,0;6.5358,.0694,0;-1.3733,3.5018,0;-.3733,3.5047,0;-1.3704,2.5018,0;-.3704,2.5047,0;2.8483,1.7923,0;4.5358,.0693,0;
Duplicates	ChEBI16664_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16664_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16664_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16664_t1.sdf