CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192514 (2534903)

Formula C₁₉H₁₂O₃

MW 288.3

InChIKey QINSQJSBJSZFAW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 37

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.5

logP 3.6458

PSA 47.28

MR 81.468

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.23333

PM7_Total_Energy_ev -3379.79548

PM7_Electronic_Energy_ev -22999.96358

PM7_Dipole_Debye 0.48962

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.699

PM7_LUMO_Energy_ev -1.722

PM7_COSMO_Area_square_ang 304.57

PM7_COSMO_Volue_cubic_ang 334.52

PM7_Electron_Affinity_ev 1.722

PM7_Ionization_Energy_ev 9.699

PM7_Energy_Gap_ev 7.977

PM7_Global_Hardness_ev 3.9885

PM7_Global_Softness_ev 0.2507208223642974

PM7_Chemical_Potential_ev -5.7105

PM7_Electronigativity_ev 5.7105

PM7_Back_Donation_Energy_ev -0.997125

PM7_Electrophilicity_ev 4.087979221511847

OPENEYE_Name 2-benzylbenzo[f]benzofuran-4,9-dione

SMILES c1ccc(cc1)Cc2cc3c(o2)C(=O)c4ccccc4C3=O

Canonical_SMILES O=C1c2oc(cc2C(=O)c2c1cccc2)Cc1ccccc1

InChI 1/C19H12O3/c20-17-14-8-4-5-9-15(14)18(21)19-16(17)11-13(22-19)10-12-6-2-1-3-7-12/h1-9,11H,10H2

InChI_3D 1S/C19H12O3/c20-17-14-8-4-5-9-15(14)18(21)19-16(17)11-13(22-19)10-12-6-2-1-3-7-12/h1-9,11H,10H2

AuxInfo 1/0/N:1,4,5,2,3,8,9,6,7,19,10,14,16,11,12,13,17,18,15,20,21,22/E:(2,3)(6,7)/rA:34nCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;d6;d7s11;s10;d8s9;d13;d10;s11s13;s12s15;s14s16;d17;d18;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;/rC:9.0386,.486,0;;.0051,1.0096,0;8.5405,-.3812,0;8.5417,1.3538,0;.8671,-.5065,0;.8772,1.5129,0;7.5353,-.3804,0;7.5365,1.3546,0;4.4389,-.3208,0;1.744,-.0048,0;1.7499,1.0008,0;3.4868,-.0107,0;7.0282,.4874,0;3.4876,.9907,0;5.0282,.4889,0;2.6071,-.5099,0;2.6189,1.5014,0;6.0282,.4882,0;2.6004,-1.5099,0;2.6233,2.5014,0;4.4402,1.2993,0;9.5386,.4856,0;-.4343,-.2478,0;-.4273,1.2607,0;8.7908,-.814,0;8.7927,1.7863,0;.8649,-1.0065,0;.879,2.0129,0;7.2862,-.814,0;7.2881,1.7885,0;4.593,-.7964,0;6.0278,-.0118,0;6.0286,.9882,0;

Duplicates CHEMBL5192514

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192514.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192514.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192514.sdf

Formula	C₁₉H₁₂O₃
MW	288.3
InChIKey	QINSQJSBJSZFAW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	37
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.5
logP	3.6458
PSA	47.28
MR	81.468
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.23333
PM7_Total_Energy_ev	-3379.79548
PM7_Electronic_Energy_ev	-22999.96358
PM7_Dipole_Debye	0.48962
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.699
PM7_LUMO_Energy_ev	-1.722
PM7_COSMO_Area_square_ang	304.57
PM7_COSMO_Volue_cubic_ang	334.52
PM7_Electron_Affinity_ev	1.722
PM7_Ionization_Energy_ev	9.699
PM7_Energy_Gap_ev	7.977
PM7_Global_Hardness_ev	3.9885
PM7_Global_Softness_ev	0.2507208223642974
PM7_Chemical_Potential_ev	-5.7105
PM7_Electronigativity_ev	5.7105
PM7_Back_Donation_Energy_ev	-0.997125
PM7_Electrophilicity_ev	4.087979221511847
OPENEYE_Name	2-benzylbenzo[f]benzofuran-4,9-dione
SMILES	c1ccc(cc1)Cc2cc3c(o2)C(=O)c4ccccc4C3=O
Canonical_SMILES	O=C1c2oc(cc2C(=O)c2c1cccc2)Cc1ccccc1
InChI	1/C19H12O3/c20-17-14-8-4-5-9-15(14)18(21)19-16(17)11-13(22-19)10-12-6-2-1-3-7-12/h1-9,11H,10H2
InChI_3D	1S/C19H12O3/c20-17-14-8-4-5-9-15(14)18(21)19-16(17)11-13(22-19)10-12-6-2-1-3-7-12/h1-9,11H,10H2
AuxInfo	1/0/N:1,4,5,2,3,8,9,6,7,19,10,14,16,11,12,13,17,18,15,20,21,22/E:(2,3)(6,7)/rA:34nCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;d6;d7s11;s10;d8s9;d13;d10;s11s13;s12s15;s14s16;d17;d18;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;/rC:9.0386,.486,0;;.0051,1.0096,0;8.5405,-.3812,0;8.5417,1.3538,0;.8671,-.5065,0;.8772,1.5129,0;7.5353,-.3804,0;7.5365,1.3546,0;4.4389,-.3208,0;1.744,-.0048,0;1.7499,1.0008,0;3.4868,-.0107,0;7.0282,.4874,0;3.4876,.9907,0;5.0282,.4889,0;2.6071,-.5099,0;2.6189,1.5014,0;6.0282,.4882,0;2.6004,-1.5099,0;2.6233,2.5014,0;4.4402,1.2993,0;9.5386,.4856,0;-.4343,-.2478,0;-.4273,1.2607,0;8.7908,-.814,0;8.7927,1.7863,0;.8649,-1.0065,0;.879,2.0129,0;7.2862,-.814,0;7.2881,1.7885,0;4.593,-.7964,0;6.0278,-.0118,0;6.0286,.9882,0;
Duplicates	CHEMBL5192514
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192514.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192514.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192514.sdf