CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198773 (2541706)

Formula C₁₇H₁₁NO₃

MW 277.28

InChIKey DKBILTVZSVYCIJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 35

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.69

logP 3.4425

PSA 55.37

MR 81.34

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.61652

PM7_Total_Energy_ev -3306.99099

PM7_Electronic_Energy_ev -22356.94825

PM7_Dipole_Debye 4.13556

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.809

PM7_LUMO_Energy_ev -1.436

PM7_COSMO_Area_square_ang 280.65

PM7_COSMO_Volue_cubic_ang 313.68

PM7_Electron_Affinity_ev 1.436

PM7_Ionization_Energy_ev 8.809

PM7_Energy_Gap_ev 7.373

PM7_Global_Hardness_ev 3.6865

PM7_Global_Softness_ev 0.27126000271260003

PM7_Chemical_Potential_ev -5.1225

PM7_Electronigativity_ev 5.1225

PM7_Back_Donation_Energy_ev -0.921625

PM7_Electrophilicity_ev 3.558932083276821

OPENEYE_Name 4-(5-hydroxyindol-1-yl)chromen-2-one

SMILES c1ccc2c(c1)c(cc(=O)o2)n3ccc4c3ccc(c4)O

Canonical_SMILES Oc1ccc2c(c1)ccn2c1cc(=O)oc2c1cccc2

InChI 1/C17H11NO3/c19-12-5-6-14-11(9-12)7-8-18(14)15-10-17(20)21-16-4-2-1-3-13(15)16/h1-10,19H

InChI_3D 1S/C17H11NO3/c19-12-5-6-14-11(9-12)7-8-18(14)15-10-17(20)21-16-4-2-1-3-13(15)16/h1-10,19H

AuxInfo 1/0/N:1,2,3,5,6,4,7,9,8,15,10,14,11,12,16,13,17,18,21,19,20/rA:32nCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s7s8;d3;s4d10;d5s11;s6d8;;s11d15;s15;s9s12s16;d17;s13s17;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s21;/rC:5.6326,1.9351,0;5.946,2.8907,0;4.6527,1.7326,0;.868,1.5138,0;5.2796,3.644,0;0,1.0058,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;3.9827,2.4749,0;1.736,1.0058,0;4.2951,3.4321,0;;2.3285,3.0149,0;3.0028,2.268,0;2.6411,3.9721,0;2.6938,1.3169,0;1.9722,4.7156,0;3.628,4.1826,0;-.8653,-.5013,0;5.9656,1.5621,0;6.4357,2.9919,0;4.4972,1.2574,0;.868,2.0138,0;5.4355,4.119,0;-.4337,1.2545,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;1.8394,2.911,0;-.8646,-1.0013,0;

Duplicates CHEMBL5198773

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198773.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198773.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198773.sdf

Formula	C₁₇H₁₁NO₃
MW	277.28
InChIKey	DKBILTVZSVYCIJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	35
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.69
logP	3.4425
PSA	55.37
MR	81.34
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.61652
PM7_Total_Energy_ev	-3306.99099
PM7_Electronic_Energy_ev	-22356.94825
PM7_Dipole_Debye	4.13556
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.809
PM7_LUMO_Energy_ev	-1.436
PM7_COSMO_Area_square_ang	280.65
PM7_COSMO_Volue_cubic_ang	313.68
PM7_Electron_Affinity_ev	1.436
PM7_Ionization_Energy_ev	8.809
PM7_Energy_Gap_ev	7.373
PM7_Global_Hardness_ev	3.6865
PM7_Global_Softness_ev	0.27126000271260003
PM7_Chemical_Potential_ev	-5.1225
PM7_Electronigativity_ev	5.1225
PM7_Back_Donation_Energy_ev	-0.921625
PM7_Electrophilicity_ev	3.558932083276821
OPENEYE_Name	4-(5-hydroxyindol-1-yl)chromen-2-one
SMILES	c1ccc2c(c1)c(cc(=O)o2)n3ccc4c3ccc(c4)O
Canonical_SMILES	Oc1ccc2c(c1)ccn2c1cc(=O)oc2c1cccc2
InChI	1/C17H11NO3/c19-12-5-6-14-11(9-12)7-8-18(14)15-10-17(20)21-16-4-2-1-3-13(15)16/h1-10,19H
InChI_3D	1S/C17H11NO3/c19-12-5-6-14-11(9-12)7-8-18(14)15-10-17(20)21-16-4-2-1-3-13(15)16/h1-10,19H
AuxInfo	1/0/N:1,2,3,5,6,4,7,9,8,15,10,14,11,12,16,13,17,18,21,19,20/rA:32nCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s7s8;d3;s4d10;d5s11;s6d8;;s11d15;s15;s9s12s16;d17;s13s17;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s21;/rC:5.6326,1.9351,0;5.946,2.8907,0;4.6527,1.7326,0;.868,1.5138,0;5.2796,3.644,0;0,1.0058,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;3.9827,2.4749,0;1.736,1.0058,0;4.2951,3.4321,0;;2.3285,3.0149,0;3.0028,2.268,0;2.6411,3.9721,0;2.6938,1.3169,0;1.9722,4.7156,0;3.628,4.1826,0;-.8653,-.5013,0;5.9656,1.5621,0;6.4357,2.9919,0;4.4972,1.2574,0;.868,2.0138,0;5.4355,4.119,0;-.4337,1.2545,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;1.8394,2.911,0;-.8646,-1.0013,0;
Duplicates	CHEMBL5198773
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198773.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198773.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198773.sdf