CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104963 (5151)

Formula C₁₈H₁₂N₂O₂S

MW 320.37

InChIKey GMJGEMJMGSTYLM-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.95

logP 3.9379

PSA 90.2

MR 94.2409

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.67043

PM7_Total_Energy_ev -3510.96271

PM7_Electronic_Energy_ev -24546.0294

PM7_Dipole_Debye 4.53124

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.711

PM7_LUMO_Energy_ev -1.228

PM7_COSMO_Area_square_ang 325.79

PM7_COSMO_Volue_cubic_ang 357.64

PM7_Electron_Affinity_ev 1.228

PM7_Ionization_Energy_ev 8.711

PM7_Energy_Gap_ev 7.483

PM7_Global_Hardness_ev 3.7415

PM7_Global_Softness_ev 0.26727248429774153

PM7_Chemical_Potential_ev -4.9695

PM7_Electronigativity_ev 4.9695

PM7_Back_Donation_Energy_ev -0.935375

PM7_Electrophilicity_ev 3.300271314980623

OPENEYE_Name (3~{Z})-3-(1~{H}-pyrrol-2-ylmethylene)-5-(thiophene-2-carbonyl)indolin-2-one

SMILES c1cc([nH]c1)C=C2c3cc(ccc3NC2=O)C(=O)c4cccs4

Canonical_SMILES O=C(c1ccc2c(c1)/C(=C/c1[nH]ccc1)/C(=O)N2)c1cccs1

InChI 1/C18H12N2O2S/c21-17(16-4-2-8-23-16)11-5-6-15-13(9-11)14(18(22)20-15)10-12-3-1-7-19-12/h1-10,19H,(H,20,22)/f/h20H

InChI_3D 1S/C18H12N2O2S/c21-17(16-4-2-8-23-16)11-5-6-15-13(9-11)14(18(22)20-15)10-12-3-1-7-19-12/h1-10,19H,(H,20,22)/b14-10-

AuxInfo 1/1/N:1,2,5,6,3,4,8,9,7,17,11,13,10,15,12,14,18,16,19,20,22,21,23/F:m/rA:35nCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHH/rB:;;d3;s1;s2;;d1;d2;s7;s3d7;s4d10;d5;d6;s10;s15;s13w15;s11s14;s8s13;s12s16;d16;d18;s9s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s19;s20;/rC:6.1189,-2.4388,0;-2.8188,1.2015,0;0,1.0058,0;.868,1.5138,0;5.1228,-2.5421,0;-1.8392,.9933,0;.868,-.4978,0;6.3257,-1.4605,0;-3.3165,.3342,0;1.736,-.0012,0;;1.736,1.0058,0;4.7145,-1.6275,0;-1.732,-.0025,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;-.8653,-.5013,0;5.4618,-.9561,0;2.6938,1.3169,0;4.2858,.5024,0;-.8639,-1.5013,0;-2.6496,-.4115,0;6.4534,-2.8105,0;-3.0228,1.658,0;-.4337,1.2545,0;.868,2.0138,0;4.8727,-2.975,0;-1.468,1.3283,0;.8677,-.9978,0;6.7828,-1.258,0;-3.8137,.2821,0;2.6682,-1.6351,0;5.411,-.4587,0;2.8483,1.7924,0;

Duplicates CHEMBL104963

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104963.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104963.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104963.sdf

Formula	C₁₈H₁₂N₂O₂S
MW	320.37
InChIKey	GMJGEMJMGSTYLM-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.95
logP	3.9379
PSA	90.2
MR	94.2409
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.67043
PM7_Total_Energy_ev	-3510.96271
PM7_Electronic_Energy_ev	-24546.0294
PM7_Dipole_Debye	4.53124
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.711
PM7_LUMO_Energy_ev	-1.228
PM7_COSMO_Area_square_ang	325.79
PM7_COSMO_Volue_cubic_ang	357.64
PM7_Electron_Affinity_ev	1.228
PM7_Ionization_Energy_ev	8.711
PM7_Energy_Gap_ev	7.483
PM7_Global_Hardness_ev	3.7415
PM7_Global_Softness_ev	0.26727248429774153
PM7_Chemical_Potential_ev	-4.9695
PM7_Electronigativity_ev	4.9695
PM7_Back_Donation_Energy_ev	-0.935375
PM7_Electrophilicity_ev	3.300271314980623
OPENEYE_Name	(3~{Z})-3-(1~{H}-pyrrol-2-ylmethylene)-5-(thiophene-2-carbonyl)indolin-2-one
SMILES	c1cc([nH]c1)C=C2c3cc(ccc3NC2=O)C(=O)c4cccs4
Canonical_SMILES	O=C(c1ccc2c(c1)/C(=C/c1[nH]ccc1)/C(=O)N2)c1cccs1
InChI	1/C18H12N2O2S/c21-17(16-4-2-8-23-16)11-5-6-15-13(9-11)14(18(22)20-15)10-12-3-1-7-19-12/h1-10,19H,(H,20,22)/f/h20H
InChI_3D	1S/C18H12N2O2S/c21-17(16-4-2-8-23-16)11-5-6-15-13(9-11)14(18(22)20-15)10-12-3-1-7-19-12/h1-10,19H,(H,20,22)/b14-10-
AuxInfo	1/1/N:1,2,5,6,3,4,8,9,7,17,11,13,10,15,12,14,18,16,19,20,22,21,23/F:m/rA:35nCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHH/rB:;;d3;s1;s2;;d1;d2;s7;s3d7;s4d10;d5;d6;s10;s15;s13w15;s11s14;s8s13;s12s16;d16;d18;s9s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s19;s20;/rC:6.1189,-2.4388,0;-2.8188,1.2015,0;0,1.0058,0;.868,1.5138,0;5.1228,-2.5421,0;-1.8392,.9933,0;.868,-.4978,0;6.3257,-1.4605,0;-3.3165,.3342,0;1.736,-.0012,0;;1.736,1.0058,0;4.7145,-1.6275,0;-1.732,-.0025,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;-.8653,-.5013,0;5.4618,-.9561,0;2.6938,1.3169,0;4.2858,.5024,0;-.8639,-1.5013,0;-2.6496,-.4115,0;6.4534,-2.8105,0;-3.0228,1.658,0;-.4337,1.2545,0;.868,2.0138,0;4.8727,-2.975,0;-1.468,1.3283,0;.8677,-.9978,0;6.7828,-1.258,0;-3.8137,.2821,0;2.6682,-1.6351,0;5.411,-.4587,0;2.8483,1.7924,0;
Duplicates	CHEMBL104963
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104963.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104963.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104963.sdf