CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100193_s0_t0 (214)

Formula C₁₂H₁₆N₂S₂

MW 252.39

InChIKey IMKRJJCKINOENQ-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3

logP 3.1521

PSA 89.35

MR 75.019

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.58138

PM7_Total_Energy_ev -2415.56613

PM7_Electronic_Energy_ev -16587.38628

PM7_Dipole_Debye 1.54528

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.346

PM7_LUMO_Energy_ev -0.72

PM7_COSMO_Area_square_ang 263.04

PM7_COSMO_Volue_cubic_ang 303.15

PM7_Electron_Affinity_ev 0.72

PM7_Ionization_Energy_ev 8.346

PM7_Energy_Gap_ev 7.626

PM7_Global_Hardness_ev 3.813

PM7_Global_Softness_ev 0.26226068712300027

PM7_Chemical_Potential_ev -4.533

PM7_Electronigativity_ev 4.533

PM7_Back_Donation_Energy_ev -0.95325

PM7_Electrophilicity_ev 2.6944779701022816

OPENEYE_Name (2~{Z},2~{R})-~{N}-ethyl-2-(2-pyridyl)tetrahydrothiophene-2-carboximidothioic acid

SMILES c1ccnc(c1)C2(CCCS2)C(=NCC)S

Canonical_SMILES CC/N=C(/[C@@]1(CCCS1)c1ccccn1)S

InChI 1/C12H16N2S2/c1-2-13-11(15)12(7-5-9-16-12)10-6-3-4-8-14-10/h3-4,6,8H,2,5,7,9H2,1H3,(H,13,15)/f/h15H

InChI_3D 1S/C12H16N2S2/c1-2-13-11(15)12(7-5-9-16-12)10-6-3-4-8-14-10/h3-4,6,8H,2,5,7,9H2,1H3,(H,13,15)/t12-/m1/s1

AuxInfo 1/1/N:11,12,1,2,7,3,8,4,9,5,6,10,14,13,16,15/F:m/rA:32cCCCCCCCCCCCCNNSSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;s7;s7;s5s6s8;;s11;d4s5;w6s12;s9s10;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.7115,3.4196,0;3.3486,2.1647,0;2.4822,2.6671,0;3.1363,1.1876,0;1.735,2.0001,0;-.0481,5.954,0;.5367,5.1428,0;0,2.0104,0;1.1216,4.3317,0;2.1415,1.0815,0;-.2834,3.3187,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.5532,2.6209,0;3.8235,2.0085,0;2.1118,3.003,0;2.7772,3.0708,0;3.6334,1.1341,0;3.136,.6876,0;-.4537,5.6616,0;.3574,6.2464,0;-.3406,6.3596,0;.9423,5.4353,0;.1311,4.8504,0;-.5758,3.7243,0;

Duplicates CHEMBL100193_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100193_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100193_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100193_s0_t0.sdf

Formula	C₁₂H₁₆N₂S₂
MW	252.39
InChIKey	IMKRJJCKINOENQ-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3
logP	3.1521
PSA	89.35
MR	75.019
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.58138
PM7_Total_Energy_ev	-2415.56613
PM7_Electronic_Energy_ev	-16587.38628
PM7_Dipole_Debye	1.54528
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.346
PM7_LUMO_Energy_ev	-0.72
PM7_COSMO_Area_square_ang	263.04
PM7_COSMO_Volue_cubic_ang	303.15
PM7_Electron_Affinity_ev	0.72
PM7_Ionization_Energy_ev	8.346
PM7_Energy_Gap_ev	7.626
PM7_Global_Hardness_ev	3.813
PM7_Global_Softness_ev	0.26226068712300027
PM7_Chemical_Potential_ev	-4.533
PM7_Electronigativity_ev	4.533
PM7_Back_Donation_Energy_ev	-0.95325
PM7_Electrophilicity_ev	2.6944779701022816
OPENEYE_Name	(2~{Z},2~{R})-~{N}-ethyl-2-(2-pyridyl)tetrahydrothiophene-2-carboximidothioic acid
SMILES	c1ccnc(c1)C2(CCCS2)C(=NCC)S
Canonical_SMILES	CC/N=C(/[C@@]1(CCCS1)c1ccccn1)S
InChI	1/C12H16N2S2/c1-2-13-11(15)12(7-5-9-16-12)10-6-3-4-8-14-10/h3-4,6,8H,2,5,7,9H2,1H3,(H,13,15)/f/h15H
InChI_3D	1S/C12H16N2S2/c1-2-13-11(15)12(7-5-9-16-12)10-6-3-4-8-14-10/h3-4,6,8H,2,5,7,9H2,1H3,(H,13,15)/t12-/m1/s1
AuxInfo	1/1/N:11,12,1,2,7,3,8,4,9,5,6,10,14,13,16,15/F:m/rA:32cCCCCCCCCCCCCNNSSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;s7;s7;s5s6s8;;s11;d4s5;w6s12;s9s10;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.7115,3.4196,0;3.3486,2.1647,0;2.4822,2.6671,0;3.1363,1.1876,0;1.735,2.0001,0;-.0481,5.954,0;.5367,5.1428,0;0,2.0104,0;1.1216,4.3317,0;2.1415,1.0815,0;-.2834,3.3187,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.5532,2.6209,0;3.8235,2.0085,0;2.1118,3.003,0;2.7772,3.0708,0;3.6334,1.1341,0;3.136,.6876,0;-.4537,5.6616,0;.3574,6.2464,0;-.3406,6.3596,0;.9423,5.4353,0;.1311,4.8504,0;-.5758,3.7243,0;
Duplicates	CHEMBL100193_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100193_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100193_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100193_s0_t0.sdf