CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109927_p0 (10705)

Formula C₉H₇N₃S

MW 189.23

InChIKey JHVPSQYNZLVQPU-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.58

logP 2.31828

PSA 80.71

MR 51.5817

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 92.10561

PM7_Total_Energy_ev -1933.8506

PM7_Electronic_Energy_ev -10347.13707

PM7_Dipole_Debye 6.91876

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.242

PM7_LUMO_Energy_ev -1.117

PM7_COSMO_Area_square_ang 211.76

PM7_COSMO_Volue_cubic_ang 217.25

PM7_Electron_Affinity_ev 1.117

PM7_Ionization_Energy_ev 9.242

PM7_Energy_Gap_ev 8.125

PM7_Global_Hardness_ev 4.0625

PM7_Global_Softness_ev 0.24615384615384617

PM7_Chemical_Potential_ev -5.1795

PM7_Electronigativity_ev 5.1795

PM7_Back_Donation_Energy_ev -1.015625

PM7_Electrophilicity_ev 3.301811723076923

OPENEYE_Name 2-(3-methyl-2-thienyl)-1~{H}-imidazole-4-carbonitrile

SMILES C(#N)c1c[nH]c(n1)c2c(ccs2)C

Canonical_SMILES N#Cc1c[nH]c(n1)c1sccc1C

InChI 1/C9H7N3S/c1-6-2-3-13-8(6)9-11-5-7(4-10)12-9/h2-3,5H,1H3,(H,11,12)/f/h11H

InChI_3D 1S/C9H7N3S/c1-6-2-3-13-8(6)9-11-5-7(4-10)12-9/h2-3,5H,1H3,(H,11,12)

AuxInfo 1/1/N:9,2,4,1,3,6,5,7,8,10,12,11,13/F:m/rA:20nCCCCCCCCCNNNSHHHHHHH/rB:;;d2;s1d3;s2;d6;s7;s6;t1;s5d8;s3s8;s4s7;s2;s3;s4;s9;s9;s9;s12;/rC:-.2824,-1.7601,0;3.8843,1.2597,0;;4.1909,.3079,0;.3065,-.9519,0;2.8828,1.2596,0;2.5711,.3078,0;1.6196,0,0;2.2959,2.0693,0;-.8712,-2.5684,0;1.3079,-.9519,0;.8072,.5907,0;3.3836,-.283,0;4.1787,1.6638,0;-.4756,.1543,0;4.6665,.1536,0;1.8911,1.7758,0;2.7008,2.3627,0;2.0025,2.4741,0;.8064,1.0907,0;

Duplicates CHEMBL109927_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109927_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109927_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109927_p0.sdf

Formula	C₉H₇N₃S
MW	189.23
InChIKey	JHVPSQYNZLVQPU-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.58
logP	2.31828
PSA	80.71
MR	51.5817
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	92.10561
PM7_Total_Energy_ev	-1933.8506
PM7_Electronic_Energy_ev	-10347.13707
PM7_Dipole_Debye	6.91876
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.242
PM7_LUMO_Energy_ev	-1.117
PM7_COSMO_Area_square_ang	211.76
PM7_COSMO_Volue_cubic_ang	217.25
PM7_Electron_Affinity_ev	1.117
PM7_Ionization_Energy_ev	9.242
PM7_Energy_Gap_ev	8.125
PM7_Global_Hardness_ev	4.0625
PM7_Global_Softness_ev	0.24615384615384617
PM7_Chemical_Potential_ev	-5.1795
PM7_Electronigativity_ev	5.1795
PM7_Back_Donation_Energy_ev	-1.015625
PM7_Electrophilicity_ev	3.301811723076923
OPENEYE_Name	2-(3-methyl-2-thienyl)-1~{H}-imidazole-4-carbonitrile
SMILES	C(#N)c1c[nH]c(n1)c2c(ccs2)C
Canonical_SMILES	N#Cc1c[nH]c(n1)c1sccc1C
InChI	1/C9H7N3S/c1-6-2-3-13-8(6)9-11-5-7(4-10)12-9/h2-3,5H,1H3,(H,11,12)/f/h11H
InChI_3D	1S/C9H7N3S/c1-6-2-3-13-8(6)9-11-5-7(4-10)12-9/h2-3,5H,1H3,(H,11,12)
AuxInfo	1/1/N:9,2,4,1,3,6,5,7,8,10,12,11,13/F:m/rA:20nCCCCCCCCCNNNSHHHHHHH/rB:;;d2;s1d3;s2;d6;s7;s6;t1;s5d8;s3s8;s4s7;s2;s3;s4;s9;s9;s9;s12;/rC:-.2824,-1.7601,0;3.8843,1.2597,0;;4.1909,.3079,0;.3065,-.9519,0;2.8828,1.2596,0;2.5711,.3078,0;1.6196,0,0;2.2959,2.0693,0;-.8712,-2.5684,0;1.3079,-.9519,0;.8072,.5907,0;3.3836,-.283,0;4.1787,1.6638,0;-.4756,.1543,0;4.6665,.1536,0;1.8911,1.7758,0;2.7008,2.3627,0;2.0025,2.4741,0;.8064,1.0907,0;
Duplicates	CHEMBL109927_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109927_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109927_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109927_p0.sdf