CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106961 (7395)

Formula C₁₉H₁₂N₂O₃S

MW 348.38

InChIKey VLBACQYHRPIVAY-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.51

logP 3.6636

PSA 107.27

MR 98.6774

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.79981

PM7_Total_Energy_ev -3928.95244

PM7_Electronic_Energy_ev -28238.24696

PM7_Dipole_Debye 3.5879

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.297

PM7_LUMO_Energy_ev -1.328

PM7_COSMO_Area_square_ang 346.47

PM7_COSMO_Volue_cubic_ang 388.99

PM7_Electron_Affinity_ev 1.328

PM7_Ionization_Energy_ev 9.297

PM7_Energy_Gap_ev 7.969

PM7_Global_Hardness_ev 3.9845

PM7_Global_Softness_ev 0.25097251850922325

PM7_Chemical_Potential_ev -5.3125

PM7_Electronigativity_ev 5.3125

PM7_Back_Donation_Energy_ev -0.996125

PM7_Electrophilicity_ev 3.541555559041285

OPENEYE_Name (3~{Z})-3-[2-oxo-2-(1~{H}-pyrrol-2-yl)ethylidene]-5-(thiophene-2-carbonyl)indolin-2-one

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

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

InChI 1/C19H12N2O3S/c22-16(15-3-1-7-20-15)10-13-12-9-11(5-6-14(12)21-19(13)24)18(23)17-4-2-8-25-17/h1-10,20H,(H,21,24)/f/h21H

InChI_3D 1S/C19H12N2O3S/c22-16(15-3-1-7-20-15)10-13-12-9-11(5-6-14(12)21-19(13)24)18(23)17-4-2-8-25-17/h1-10,20H,(H,21,24)/b13-10-

AuxInfo 1/1/N:1,2,5,6,3,4,8,9,7,17,11,10,15,12,13,19,14,18,16,20,21,24,23,22,25/F:m/rA:37nCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHH/rB:;;d3;s1;s2;;d1;d2;s7;s3d7;s4d10;d5;d6;s10;s15;w15;s11s14;s13s17;s8s13;s12s16;d16;d18;d19;s9s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s20;s21;/rC:5.2435,-3.7346,0;-.3601,-3.043,0;0,1.0058,0;.868,1.5138,0;5.2421,-2.7331,0;-.0533,-2.0896,0;.868,-.4978,0;4.2921,-4.0424,0;-1.36,-3.0432,0;1.736,-.0012,0;;1.736,1.0058,0;4.2899,-2.4226,0;-.8639,-1.5013,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;-.8653,-.5013,0;3.9809,-1.4715,0;3.7002,-3.2359,0;2.6938,1.3169,0;4.2858,.5024,0;-1.732,-.0025,0;4.6501,-.7284,0;-1.6751,-2.0937,0;5.648,-4.0285,0;-.0656,-3.447,0;-.4337,1.2545,0;.868,2.0138,0;5.6466,-2.4392,0;.422,-1.9343,0;.8677,-.9978,0;4.1384,-4.5182,0;-1.6526,-3.4487,0;2.6682,-1.6351,0;3.2002,-3.2373,0;2.8483,1.7924,0;

Duplicates CHEMBL106961

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106961.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106961.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106961.sdf

Formula	C₁₉H₁₂N₂O₃S
MW	348.38
InChIKey	VLBACQYHRPIVAY-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.51
logP	3.6636
PSA	107.27
MR	98.6774
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.79981
PM7_Total_Energy_ev	-3928.95244
PM7_Electronic_Energy_ev	-28238.24696
PM7_Dipole_Debye	3.5879
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.297
PM7_LUMO_Energy_ev	-1.328
PM7_COSMO_Area_square_ang	346.47
PM7_COSMO_Volue_cubic_ang	388.99
PM7_Electron_Affinity_ev	1.328
PM7_Ionization_Energy_ev	9.297
PM7_Energy_Gap_ev	7.969
PM7_Global_Hardness_ev	3.9845
PM7_Global_Softness_ev	0.25097251850922325
PM7_Chemical_Potential_ev	-5.3125
PM7_Electronigativity_ev	5.3125
PM7_Back_Donation_Energy_ev	-0.996125
PM7_Electrophilicity_ev	3.541555559041285
OPENEYE_Name	(3~{Z})-3-[2-oxo-2-(1~{H}-pyrrol-2-yl)ethylidene]-5-(thiophene-2-carbonyl)indolin-2-one
SMILES	c1cc([nH]c1)C(=O)C=C2c3cc(ccc3NC2=O)C(=O)c4cccs4
Canonical_SMILES	O=C(c1ccc2c(c1)/C(=C/C(=O)c1[nH]ccc1)/C(=O)N2)c1cccs1
InChI	1/C19H12N2O3S/c22-16(15-3-1-7-20-15)10-13-12-9-11(5-6-14(12)21-19(13)24)18(23)17-4-2-8-25-17/h1-10,20H,(H,21,24)/f/h21H
InChI_3D	1S/C19H12N2O3S/c22-16(15-3-1-7-20-15)10-13-12-9-11(5-6-14(12)21-19(13)24)18(23)17-4-2-8-25-17/h1-10,20H,(H,21,24)/b13-10-
AuxInfo	1/1/N:1,2,5,6,3,4,8,9,7,17,11,10,15,12,13,19,14,18,16,20,21,24,23,22,25/F:m/rA:37nCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHH/rB:;;d3;s1;s2;;d1;d2;s7;s3d7;s4d10;d5;d6;s10;s15;w15;s11s14;s13s17;s8s13;s12s16;d16;d18;d19;s9s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s20;s21;/rC:5.2435,-3.7346,0;-.3601,-3.043,0;0,1.0058,0;.868,1.5138,0;5.2421,-2.7331,0;-.0533,-2.0896,0;.868,-.4978,0;4.2921,-4.0424,0;-1.36,-3.0432,0;1.736,-.0012,0;;1.736,1.0058,0;4.2899,-2.4226,0;-.8639,-1.5013,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;-.8653,-.5013,0;3.9809,-1.4715,0;3.7002,-3.2359,0;2.6938,1.3169,0;4.2858,.5024,0;-1.732,-.0025,0;4.6501,-.7284,0;-1.6751,-2.0937,0;5.648,-4.0285,0;-.0656,-3.447,0;-.4337,1.2545,0;.868,2.0138,0;5.6466,-2.4392,0;.422,-1.9343,0;.8677,-.9978,0;4.1384,-4.5182,0;-1.6526,-3.4487,0;2.6682,-1.6351,0;3.2002,-3.2373,0;2.8483,1.7924,0;
Duplicates	CHEMBL106961
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106961.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106961.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106961.sdf