CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00498_t0 (530)

Formula C₁₅H₁₀O₂

MW 222.24

InChIKey NFBAXHOPROOJAW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 2.8494

PSA 34.14

MR 64.397

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.86711

PM7_Total_Energy_ev -2566.94646

PM7_Electronic_Energy_ev -15848.65498

PM7_Dipole_Debye 2.45034

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.653

PM7_LUMO_Energy_ev -1.339

PM7_COSMO_Area_square_ang 241.94

PM7_COSMO_Volue_cubic_ang 262.49

PM7_Electron_Affinity_ev 1.339

PM7_Ionization_Energy_ev 9.653

PM7_Energy_Gap_ev 8.314

PM7_Global_Hardness_ev 4.157

PM7_Global_Softness_ev 0.24055809477988935

PM7_Chemical_Potential_ev -5.496

PM7_Electronigativity_ev 5.496

PM7_Back_Donation_Energy_ev -1.03925

PM7_Electrophilicity_ev 3.633150829925427

OPENEYE_Name 2-phenylindane-1,3-dione

SMILES c1ccc(cc1)C2C(=O)c3ccccc3C2=O

Canonical_SMILES O=C1C(c2ccccc2)C(=O)c2c1cccc2

InChI 1/C15H10O2/c16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h1-9,13H

InChI_3D 1S/C15H10O2/c16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h1-9,13H

AuxInfo 1/0/N:1,4,5,2,3,8,9,6,7,12,10,11,15,13,14,16,17/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15)(16,17)/rA:27nCCCCCCCCCCCCCCCOOHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;s10;s11;s12s13s14;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;/rC:6.0801,2.0128,0;;0,-1.0058,0;6.291,1.0353,0;5.1299,2.3245,0;.868,.5079,0;.868,-1.5037,0;5.544,.3626,0;4.383,1.6519,0;1.736,0,0;1.736,-1.0071,0;4.5862,.6675,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;6.4517,2.3474,0;-.4337,.2487,0;-.4327,-1.2564,0;6.7667,.8815,0;5.0266,2.8138,0;.868,1.0079,0;.8677,-2.0037,0;5.6494,-.1262,0;3.9079,1.8077,0;3.6574,-.8382,0;

Duplicates DB00498_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00498_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00498_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00498_t0.sdf

Formula	C₁₅H₁₀O₂
MW	222.24
InChIKey	NFBAXHOPROOJAW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	2.8494
PSA	34.14
MR	64.397
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.86711
PM7_Total_Energy_ev	-2566.94646
PM7_Electronic_Energy_ev	-15848.65498
PM7_Dipole_Debye	2.45034
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.653
PM7_LUMO_Energy_ev	-1.339
PM7_COSMO_Area_square_ang	241.94
PM7_COSMO_Volue_cubic_ang	262.49
PM7_Electron_Affinity_ev	1.339
PM7_Ionization_Energy_ev	9.653
PM7_Energy_Gap_ev	8.314
PM7_Global_Hardness_ev	4.157
PM7_Global_Softness_ev	0.24055809477988935
PM7_Chemical_Potential_ev	-5.496
PM7_Electronigativity_ev	5.496
PM7_Back_Donation_Energy_ev	-1.03925
PM7_Electrophilicity_ev	3.633150829925427
OPENEYE_Name	2-phenylindane-1,3-dione
SMILES	c1ccc(cc1)C2C(=O)c3ccccc3C2=O
Canonical_SMILES	O=C1C(c2ccccc2)C(=O)c2c1cccc2
InChI	1/C15H10O2/c16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h1-9,13H
InChI_3D	1S/C15H10O2/c16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h1-9,13H
AuxInfo	1/0/N:1,4,5,2,3,8,9,6,7,12,10,11,15,13,14,16,17/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15)(16,17)/rA:27nCCCCCCCCCCCCCCCOOHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;s10;s11;s12s13s14;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;/rC:6.0801,2.0128,0;;0,-1.0058,0;6.291,1.0353,0;5.1299,2.3245,0;.868,.5079,0;.868,-1.5037,0;5.544,.3626,0;4.383,1.6519,0;1.736,0,0;1.736,-1.0071,0;4.5862,.6675,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;6.4517,2.3474,0;-.4337,.2487,0;-.4327,-1.2564,0;6.7667,.8815,0;5.0266,2.8138,0;.868,1.0079,0;.8677,-2.0037,0;5.6494,-.1262,0;3.9079,1.8077,0;3.6574,-.8382,0;
Duplicates	DB00498_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00498_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00498_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00498_t0.sdf