CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187231 (2529127)

Formula C₁₈H₁₃NO₃

MW 291.31

InChIKey PUATXWHBJYHLIC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 38

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.43

logP 3.7455

PSA 44.37

MR 85.809

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.04007

PM7_Total_Energy_ev -3456.48242

PM7_Electronic_Energy_ev -24171.64275

PM7_Dipole_Debye 4.95174

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.638

PM7_LUMO_Energy_ev -1.364

PM7_COSMO_Area_square_ang 300.08

PM7_COSMO_Volue_cubic_ang 330.8

PM7_Electron_Affinity_ev 1.364

PM7_Ionization_Energy_ev 8.638

PM7_Energy_Gap_ev 7.274

PM7_Global_Hardness_ev 3.637

PM7_Global_Softness_ev 0.27495188342040144

PM7_Chemical_Potential_ev -5.001

PM7_Electronigativity_ev 5.001

PM7_Back_Donation_Energy_ev -0.90925

PM7_Electrophilicity_ev 3.4382734396480616

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

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

Canonical_SMILES COc1ccc2c(c1)ccn2c1cc(=O)oc2c1cccc2

InChI 1/C18H13NO3/c1-21-13-6-7-15-12(10-13)8-9-19(15)16-11-18(20)22-17-5-3-2-4-14(16)17/h2-11H,1H3

InChI_3D 1S/C18H13NO3/c1-21-13-6-7-15-12(10-13)8-9-19(15)16-11-18(20)22-17-5-3-2-4-14(16)17/h2-11H,1H3

AuxInfo 1/0/N:18,1,2,3,5,6,4,7,9,8,15,10,14,11,12,16,13,17,19,20,22,21/rA:35nCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s7s8;d3;s4d10;d5s11;s6d8;;s11d15;s15;;s9s12s16;d17;s13s17;s14s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s18;s18;s18;/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;-.8639,-1.5013,0;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;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;

Duplicates CHEMBL5187231

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187231.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187231.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187231.sdf

Formula	C₁₈H₁₃NO₃
MW	291.31
InChIKey	PUATXWHBJYHLIC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	38
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.43
logP	3.7455
PSA	44.37
MR	85.809
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.04007
PM7_Total_Energy_ev	-3456.48242
PM7_Electronic_Energy_ev	-24171.64275
PM7_Dipole_Debye	4.95174
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.638
PM7_LUMO_Energy_ev	-1.364
PM7_COSMO_Area_square_ang	300.08
PM7_COSMO_Volue_cubic_ang	330.8
PM7_Electron_Affinity_ev	1.364
PM7_Ionization_Energy_ev	8.638
PM7_Energy_Gap_ev	7.274
PM7_Global_Hardness_ev	3.637
PM7_Global_Softness_ev	0.27495188342040144
PM7_Chemical_Potential_ev	-5.001
PM7_Electronigativity_ev	5.001
PM7_Back_Donation_Energy_ev	-0.90925
PM7_Electrophilicity_ev	3.4382734396480616
OPENEYE_Name	4-(5-methoxyindol-1-yl)chromen-2-one
SMILES	c1ccc2c(c1)c(cc(=O)o2)n3ccc4c3ccc(c4)OC
Canonical_SMILES	COc1ccc2c(c1)ccn2c1cc(=O)oc2c1cccc2
InChI	1/C18H13NO3/c1-21-13-6-7-15-12(10-13)8-9-19(15)16-11-18(20)22-17-5-3-2-4-14(16)17/h2-11H,1H3
InChI_3D	1S/C18H13NO3/c1-21-13-6-7-15-12(10-13)8-9-19(15)16-11-18(20)22-17-5-3-2-4-14(16)17/h2-11H,1H3
AuxInfo	1/0/N:18,1,2,3,5,6,4,7,9,8,15,10,14,11,12,16,13,17,19,20,22,21/rA:35nCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s7s8;d3;s4d10;d5s11;s6d8;;s11d15;s15;;s9s12s16;d17;s13s17;s14s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s18;s18;s18;/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;-.8639,-1.5013,0;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;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;
Duplicates	CHEMBL5187231
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187231.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187231.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187231.sdf