CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38950_t1 (12563)

Formula C₁₂H₁₅N₃O₃S

MW 281.33

InChIKey VXTGHWHFYNYFFV-VPQZEOPVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.14

logP 3.1975

PSA 103.29

MR 73.9019

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.99406

PM7_Total_Energy_ev -3296.51872

PM7_Electronic_Energy_ev -20817.7299

PM7_Dipole_Debye 2.819

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.568

PM7_LUMO_Energy_ev -0.629

PM7_COSMO_Area_square_ang 302.46

PM7_COSMO_Volue_cubic_ang 316.48

PM7_Electron_Affinity_ev 0.629

PM7_Ionization_Energy_ev 8.568

PM7_Energy_Gap_ev 7.939

PM7_Global_Hardness_ev 3.9695

PM7_Global_Softness_ev 0.25192089683839275

PM7_Chemical_Potential_ev -4.5985

PM7_Electronigativity_ev 4.5985

PM7_Back_Donation_Energy_ev -0.992375

PM7_Electrophilicity_ev 2.663585117773019

OPENEYE_Name methyl ~{N}-[6-[(~{S})-propylsulfinyl]-1~{H}-benzimidazol-2-yl]carbamate

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

Canonical_SMILES CCC[S@](=O)c1ccc2c(c1)[nH]c(n2)NC(=O)OC

InChI 1/C12H15N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)/f/h14-15H

InChI_3D 1S/C12H15N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)/t19-/m0/s1

AuxInfo 1/1/N:9,10,11,2,1,12,3,6,5,4,7,8,14,13,15,16,17,18,19/F:m/rA:34cCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;;s9;s11;s4s7;s5d7;s7s8;d8;;s8s10;s6s12d17;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;-1.732,1.0008,0;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 ChEBI38950_t1;ChEBI40763_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38950_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38950_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38950_t1.sdf

Formula	C₁₂H₁₅N₃O₃S
MW	281.33
InChIKey	VXTGHWHFYNYFFV-VPQZEOPVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.14
logP	3.1975
PSA	103.29
MR	73.9019
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.99406
PM7_Total_Energy_ev	-3296.51872
PM7_Electronic_Energy_ev	-20817.7299
PM7_Dipole_Debye	2.819
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.568
PM7_LUMO_Energy_ev	-0.629
PM7_COSMO_Area_square_ang	302.46
PM7_COSMO_Volue_cubic_ang	316.48
PM7_Electron_Affinity_ev	0.629
PM7_Ionization_Energy_ev	8.568
PM7_Energy_Gap_ev	7.939
PM7_Global_Hardness_ev	3.9695
PM7_Global_Softness_ev	0.25192089683839275
PM7_Chemical_Potential_ev	-4.5985
PM7_Electronigativity_ev	4.5985
PM7_Back_Donation_Energy_ev	-0.992375
PM7_Electrophilicity_ev	2.663585117773019
OPENEYE_Name	methyl ~{N}-[6-[(~{S})-propylsulfinyl]-1~{H}-benzimidazol-2-yl]carbamate
SMILES	c1cc(cc2c1nc([nH]2)NC(=O)OC)S(=O)CCC
Canonical_SMILES	CCC[S@](=O)c1ccc2c(c1)[nH]c(n2)NC(=O)OC
InChI	1/C12H15N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)/f/h14-15H
InChI_3D	1S/C12H15N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)/t19-/m0/s1
AuxInfo	1/1/N:9,10,11,2,1,12,3,6,5,4,7,8,14,13,15,16,17,18,19/F:m/rA:34cCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;;s9;s11;s4s7;s5d7;s7s8;d8;;s8s10;s6s12d17;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;-1.732,1.0008,0;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	ChEBI38950_t1;ChEBI40763_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38950_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38950_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38950_t1.sdf