CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38950_t0 (12562)

Formula C₁₂H₁₅N₃O₃S

MW 281.33

InChIKey VXTGHWHFYNYFFV-YENFCIRVNA-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 -63.32954

PM7_Total_Energy_ev -3296.93613

PM7_Electronic_Energy_ev -20902.81339

PM7_Dipole_Debye 6.57936

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.525

PM7_LUMO_Energy_ev -0.597

PM7_COSMO_Area_square_ang 300.84

PM7_COSMO_Volue_cubic_ang 314.87

PM7_Electron_Affinity_ev 0.597

PM7_Ionization_Energy_ev 8.525

PM7_Energy_Gap_ev 7.928

PM7_Global_Hardness_ev 3.964

PM7_Global_Softness_ev 0.2522704339051463

PM7_Chemical_Potential_ev -4.561

PM7_Electronigativity_ev 4.561

PM7_Back_Donation_Energy_ev -0.991

PM7_Electrophilicity_ev 2.6239557265388496

OPENEYE_Name methyl ~{N}-[5-[(~{S})-propylsulfinyl]-1~{H}-benzimidazol-2-yl]carbamate

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

Canonical_SMILES CCC[S@](=O)c1ccc2c(c1)nc([nH]2)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/h13,15H

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;s4d7;s5s7;s7s8;d8;;s8s10;s6s12d17;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;-1.732,-1.0082,0;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 ChEBI38950_t0;ChEBI40763_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38950_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38950_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38950_t0.sdf

Formula	C₁₂H₁₅N₃O₃S
MW	281.33
InChIKey	VXTGHWHFYNYFFV-YENFCIRVNA-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	-63.32954
PM7_Total_Energy_ev	-3296.93613
PM7_Electronic_Energy_ev	-20902.81339
PM7_Dipole_Debye	6.57936
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.525
PM7_LUMO_Energy_ev	-0.597
PM7_COSMO_Area_square_ang	300.84
PM7_COSMO_Volue_cubic_ang	314.87
PM7_Electron_Affinity_ev	0.597
PM7_Ionization_Energy_ev	8.525
PM7_Energy_Gap_ev	7.928
PM7_Global_Hardness_ev	3.964
PM7_Global_Softness_ev	0.2522704339051463
PM7_Chemical_Potential_ev	-4.561
PM7_Electronigativity_ev	4.561
PM7_Back_Donation_Energy_ev	-0.991
PM7_Electrophilicity_ev	2.6239557265388496
OPENEYE_Name	methyl ~{N}-[5-[(~{S})-propylsulfinyl]-1~{H}-benzimidazol-2-yl]carbamate
SMILES	c1cc(cc2c1[nH]c(n2)NC(=O)OC)S(=O)CCC
Canonical_SMILES	CCC[S@](=O)c1ccc2c(c1)nc([nH]2)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/h13,15H
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;s4d7;s5s7;s7s8;d8;;s8s10;s6s12d17;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;-1.732,-1.0082,0;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	ChEBI38950_t0;ChEBI40763_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38950_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38950_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38950_t0.sdf