CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107225 (7688)

Formula C₁₄H₁₀N₂O₃

MW 254.24

InChIKey AAUBJZPZEKVWOC-CUNFQGHENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.89

logP 2.3436

PSA 82.19

MR 73.4487

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.63897

PM7_Total_Energy_ev -3112.22012

PM7_Electronic_Energy_ev -19200.96422

PM7_Dipole_Debye 2.35905

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.835

PM7_LUMO_Energy_ev -1.313

PM7_COSMO_Area_square_ang 265.72

PM7_COSMO_Volue_cubic_ang 280.93

PM7_Electron_Affinity_ev 1.313

PM7_Ionization_Energy_ev 8.835

PM7_Energy_Gap_ev 7.522

PM7_Global_Hardness_ev 3.761

PM7_Global_Softness_ev 0.2658867322520606

PM7_Chemical_Potential_ev -5.074

PM7_Electronigativity_ev 5.074

PM7_Back_Donation_Energy_ev -0.94025

PM7_Electrophilicity_ev 3.4226902419569263

OPENEYE_Name (3~{Z})-2-oxo-3-(1~{H}-pyrrol-2-ylmethylene)indoline-5-carboxylic acid

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

Canonical_SMILES O=C1Nc2c(/C/1=C/c1ccc[nH]1)cc(cc2)C(=O)O

InChI 1/C14H10N2O3/c17-13-11(7-9-2-1-5-15-9)10-6-8(14(18)19)3-4-12(10)16-13/h1-7,15H,(H,16,17)(H,18,19)/f/h16,18H

InChI_3D 1S/C14H10N2O3/c17-13-11(7-9-2-1-5-15-9)10-6-8(14(18)19)3-4-12(10)16-13/h1-7,15H,(H,16,17)(H,18,19)/b11-7-

AuxInfo 1/1/N:1,4,2,3,6,5,13,8,10,7,11,9,12,14,15,16,17,18,19/E:(18,19)/F:1,4,2,3,6,5,13,8,10,7,11,9,12,14,15,16,17,19,18/rA:29nCCCCCCCCCCCCCCNNOOOHHHHHHHHHH/rB:;d2;s1;;d1;s5;s2d5;s3d7;d4;s7;s11;s10w11;s8;s6s10;s9s12;d12;d14;s14;s1;s2;s3;s4;s5;s6;s13;s15;s16;s19;/rC:6.1189,-2.4388,0;0,1.0058,0;.868,1.5138,0;5.1228,-2.5421,0;.868,-.4978,0;6.3257,-1.4605,0;1.736,-.0012,0;;1.736,1.0058,0;4.7145,-1.6275,0;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;-1.732,-.0025,0;-.8639,-1.5013,0;6.4534,-2.8105,0;-.4337,1.2545,0;.868,2.0138,0;4.8727,-2.975,0;.8677,-.9978,0;6.7828,-1.258,0;2.6682,-1.6351,0;5.411,-.4587,0;2.8483,1.7924,0;-1.2965,-1.7519,0;

Duplicates CHEMBL107225

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107225.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107225.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107225.sdf

Formula	C₁₄H₁₀N₂O₃
MW	254.24
InChIKey	AAUBJZPZEKVWOC-CUNFQGHENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.89
logP	2.3436
PSA	82.19
MR	73.4487
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.63897
PM7_Total_Energy_ev	-3112.22012
PM7_Electronic_Energy_ev	-19200.96422
PM7_Dipole_Debye	2.35905
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.835
PM7_LUMO_Energy_ev	-1.313
PM7_COSMO_Area_square_ang	265.72
PM7_COSMO_Volue_cubic_ang	280.93
PM7_Electron_Affinity_ev	1.313
PM7_Ionization_Energy_ev	8.835
PM7_Energy_Gap_ev	7.522
PM7_Global_Hardness_ev	3.761
PM7_Global_Softness_ev	0.2658867322520606
PM7_Chemical_Potential_ev	-5.074
PM7_Electronigativity_ev	5.074
PM7_Back_Donation_Energy_ev	-0.94025
PM7_Electrophilicity_ev	3.4226902419569263
OPENEYE_Name	(3~{Z})-2-oxo-3-(1~{H}-pyrrol-2-ylmethylene)indoline-5-carboxylic acid
SMILES	c1cc([nH]c1)C=C2c3cc(ccc3NC2=O)C(=O)O
Canonical_SMILES	O=C1Nc2c(/C/1=C/c1ccc[nH]1)cc(cc2)C(=O)O
InChI	1/C14H10N2O3/c17-13-11(7-9-2-1-5-15-9)10-6-8(14(18)19)3-4-12(10)16-13/h1-7,15H,(H,16,17)(H,18,19)/f/h16,18H
InChI_3D	1S/C14H10N2O3/c17-13-11(7-9-2-1-5-15-9)10-6-8(14(18)19)3-4-12(10)16-13/h1-7,15H,(H,16,17)(H,18,19)/b11-7-
AuxInfo	1/1/N:1,4,2,3,6,5,13,8,10,7,11,9,12,14,15,16,17,18,19/E:(18,19)/F:1,4,2,3,6,5,13,8,10,7,11,9,12,14,15,16,17,19,18/rA:29nCCCCCCCCCCCCCCNNOOOHHHHHHHHHH/rB:;d2;s1;;d1;s5;s2d5;s3d7;d4;s7;s11;s10w11;s8;s6s10;s9s12;d12;d14;s14;s1;s2;s3;s4;s5;s6;s13;s15;s16;s19;/rC:6.1189,-2.4388,0;0,1.0058,0;.868,1.5138,0;5.1228,-2.5421,0;.868,-.4978,0;6.3257,-1.4605,0;1.736,-.0012,0;;1.736,1.0058,0;4.7145,-1.6275,0;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;-1.732,-.0025,0;-.8639,-1.5013,0;6.4534,-2.8105,0;-.4337,1.2545,0;.868,2.0138,0;4.8727,-2.975,0;.8677,-.9978,0;6.7828,-1.258,0;2.6682,-1.6351,0;5.411,-.4587,0;2.8483,1.7924,0;-1.2965,-1.7519,0;
Duplicates	CHEMBL107225
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107225.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107225.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107225.sdf