CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190203 (2532379)

Formula C₁₇H₁₂N₂O₂

MW 276.29

InChIKey YHAPWFVOPYTPBK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 4.0909

PSA 58.03

MR 83.8844

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.35142

PM7_Total_Energy_ev -3211.65253

PM7_Electronic_Energy_ev -21638.09098

PM7_Dipole_Debye 7.5421

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.348

PM7_LUMO_Energy_ev -0.988

PM7_COSMO_Area_square_ang 292.3

PM7_COSMO_Volue_cubic_ang 314.07

PM7_Electron_Affinity_ev 0.988

PM7_Ionization_Energy_ev 8.348

PM7_Energy_Gap_ev 7.36

PM7_Global_Hardness_ev 3.68

PM7_Global_Softness_ev 0.2717391304347826

PM7_Chemical_Potential_ev -4.668

PM7_Electronigativity_ev 4.668

PM7_Back_Donation_Energy_ev -0.92

PM7_Electrophilicity_ev 2.9606282608695653

OPENEYE_Name 4-(1~{H}-indol-5-ylamino)chromen-2-one

SMILES c1ccc2c(c1)c(cc(=O)o2)Nc3ccc4c(c3)cc[nH]4

Canonical_SMILES O=c1cc(Nc2ccc3c(c2)cc[nH]3)c2c(o1)cccc2

InChI 1/C17H12N2O2/c20-17-10-15(13-3-1-2-4-16(13)21-17)19-12-5-6-14-11(9-12)7-8-18-14/h1-10,18-19H

InChI_3D 1S/C17H12N2O2/c20-17-10-15(13-3-1-2-4-16(13)21-17)19-12-5-6-14-11(9-12)7-8-18-14/h1-10,18-19H

AuxInfo 1/0/N:1,2,3,6,5,4,7,9,8,15,10,13,11,12,16,14,17,18,19,20,21/rA:33nCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;;d7;s7s8;d3;s4d10;s5d8;d6s11;;s11d15;s15;s9s12;s13s16;d17;s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s18;s19;/rC:-4.1161,-2.377,0;-4.1174,-3.3827,0;-3.2474,-1.8803,0;.868,1.5138,0;0,1.0058,0;-3.2501,-3.8919,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;-2.3801,-2.3781,0;1.736,1.0058,0;;-2.38,-3.385,0;-.64,-2.3779,0;-1.5128,-1.8772,0;-.64,-3.3849,0;2.6938,1.3169,0;-1.5143,-.8772,0;.2265,-3.884,0;-1.5129,-3.8913,0;-4.5484,-2.1258,0;-4.5515,-3.6308,0;-3.247,-1.3803,0;.868,2.0138,0;-.4337,1.2545,0;-3.2509,-4.3919,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;-.2073,-2.1273,0;2.8483,1.7924,0;-1.9477,-.6278,0;

Duplicates CHEMBL5190203

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190203.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190203.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190203.sdf

Formula	C₁₇H₁₂N₂O₂
MW	276.29
InChIKey	YHAPWFVOPYTPBK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	4.0909
PSA	58.03
MR	83.8844
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.35142
PM7_Total_Energy_ev	-3211.65253
PM7_Electronic_Energy_ev	-21638.09098
PM7_Dipole_Debye	7.5421
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.348
PM7_LUMO_Energy_ev	-0.988
PM7_COSMO_Area_square_ang	292.3
PM7_COSMO_Volue_cubic_ang	314.07
PM7_Electron_Affinity_ev	0.988
PM7_Ionization_Energy_ev	8.348
PM7_Energy_Gap_ev	7.36
PM7_Global_Hardness_ev	3.68
PM7_Global_Softness_ev	0.2717391304347826
PM7_Chemical_Potential_ev	-4.668
PM7_Electronigativity_ev	4.668
PM7_Back_Donation_Energy_ev	-0.92
PM7_Electrophilicity_ev	2.9606282608695653
OPENEYE_Name	4-(1~{H}-indol-5-ylamino)chromen-2-one
SMILES	c1ccc2c(c1)c(cc(=O)o2)Nc3ccc4c(c3)cc[nH]4
Canonical_SMILES	O=c1cc(Nc2ccc3c(c2)cc[nH]3)c2c(o1)cccc2
InChI	1/C17H12N2O2/c20-17-10-15(13-3-1-2-4-16(13)21-17)19-12-5-6-14-11(9-12)7-8-18-14/h1-10,18-19H
InChI_3D	1S/C17H12N2O2/c20-17-10-15(13-3-1-2-4-16(13)21-17)19-12-5-6-14-11(9-12)7-8-18-14/h1-10,18-19H
AuxInfo	1/0/N:1,2,3,6,5,4,7,9,8,15,10,13,11,12,16,14,17,18,19,20,21/rA:33nCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;;d7;s7s8;d3;s4d10;s5d8;d6s11;;s11d15;s15;s9s12;s13s16;d17;s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s18;s19;/rC:-4.1161,-2.377,0;-4.1174,-3.3827,0;-3.2474,-1.8803,0;.868,1.5138,0;0,1.0058,0;-3.2501,-3.8919,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;-2.3801,-2.3781,0;1.736,1.0058,0;;-2.38,-3.385,0;-.64,-2.3779,0;-1.5128,-1.8772,0;-.64,-3.3849,0;2.6938,1.3169,0;-1.5143,-.8772,0;.2265,-3.884,0;-1.5129,-3.8913,0;-4.5484,-2.1258,0;-4.5515,-3.6308,0;-3.247,-1.3803,0;.868,2.0138,0;-.4337,1.2545,0;-3.2509,-4.3919,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;-.2073,-2.1273,0;2.8483,1.7924,0;-1.9477,-.6278,0;
Duplicates	CHEMBL5190203
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190203.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190203.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190203.sdf