CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13545_s0_t0 (11301)

Formula C₁₅H₉BrO₂

MW 301.14

InChIKey QFLZIWVSQDZLNW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

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 3.46

logP 3.6119

PSA 34.14

MR 72.097

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.9815

PM7_Total_Energy_ev -2775.83679

PM7_Electronic_Energy_ev -17306.43219

PM7_Dipole_Debye 1.05727

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.762

PM7_LUMO_Energy_ev -1.628

PM7_COSMO_Area_square_ang 266.88

PM7_COSMO_Volue_cubic_ang 291.6

PM7_Electron_Affinity_ev 1.628

PM7_Ionization_Energy_ev 9.762

PM7_Energy_Gap_ev 8.134

PM7_Global_Hardness_ev 4.067

PM7_Global_Softness_ev 0.24588148512417016

PM7_Chemical_Potential_ev -5.695

PM7_Electronigativity_ev 5.695

PM7_Back_Donation_Energy_ev -1.01675

PM7_Electrophilicity_ev 3.9873401770346693

OPENEYE_Name (2~{S})-5-bromo-2-phenyl-indane-1,3-dione

SMILES c1ccc(cc1)C2C(=O)c3ccc(cc3C2=O)Br

Canonical_SMILES Brc1ccc2c(c1)C(=O)[C@H](C2=O)c1ccccc1

InChI 1/C15H9BrO2/c16-10-6-7-11-12(8-10)15(18)13(14(11)17)9-4-2-1-3-5-9/h1-8,13H

InChI_3D 1S/C15H9BrO2/c16-10-6-7-11-12(8-10)15(18)13(14(11)17)9-4-2-1-3-5-9/h1-8,13H/t13-/m0/s1

AuxInfo 1/0/N:1,2,3,5,6,7,4,8,11,12,9,10,15,13,14,18,16,17/E:(2,3)(4,5)/rA:27cCCCCCCCCCCCCCCCOOBrHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;s8d9;d5s6;s7d8;s9;s10;s11s13s14;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;/rC:6.0801,2.0128,0;6.291,1.0353,0;5.1299,2.3245,0;.868,.5079,0;5.544,.3626,0;4.383,1.6519,0;;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;4.5862,.6675,0;0,-1.0058,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;-.8653,-1.507,0;6.4517,2.3474,0;6.7667,.8815,0;5.0266,2.8137,0;.868,1.0079,0;5.6494,-.1262,0;3.9079,1.8077,0;-.4337,.2487,0;.8677,-2.0037,0;3.6574,-.8382,0;

Duplicates DB13545_s0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13545_s0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13545_s0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13545_s0_t0.sdf

Formula	C₁₅H₉BrO₂
MW	301.14
InChIKey	QFLZIWVSQDZLNW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
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	3.46
logP	3.6119
PSA	34.14
MR	72.097
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.9815
PM7_Total_Energy_ev	-2775.83679
PM7_Electronic_Energy_ev	-17306.43219
PM7_Dipole_Debye	1.05727
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.762
PM7_LUMO_Energy_ev	-1.628
PM7_COSMO_Area_square_ang	266.88
PM7_COSMO_Volue_cubic_ang	291.6
PM7_Electron_Affinity_ev	1.628
PM7_Ionization_Energy_ev	9.762
PM7_Energy_Gap_ev	8.134
PM7_Global_Hardness_ev	4.067
PM7_Global_Softness_ev	0.24588148512417016
PM7_Chemical_Potential_ev	-5.695
PM7_Electronigativity_ev	5.695
PM7_Back_Donation_Energy_ev	-1.01675
PM7_Electrophilicity_ev	3.9873401770346693
OPENEYE_Name	(2~{S})-5-bromo-2-phenyl-indane-1,3-dione
SMILES	c1ccc(cc1)C2C(=O)c3ccc(cc3C2=O)Br
Canonical_SMILES	Brc1ccc2c(c1)C(=O)[C@H](C2=O)c1ccccc1
InChI	1/C15H9BrO2/c16-10-6-7-11-12(8-10)15(18)13(14(11)17)9-4-2-1-3-5-9/h1-8,13H
InChI_3D	1S/C15H9BrO2/c16-10-6-7-11-12(8-10)15(18)13(14(11)17)9-4-2-1-3-5-9/h1-8,13H/t13-/m0/s1
AuxInfo	1/0/N:1,2,3,5,6,7,4,8,11,12,9,10,15,13,14,18,16,17/E:(2,3)(4,5)/rA:27cCCCCCCCCCCCCCCCOOBrHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;s8d9;d5s6;s7d8;s9;s10;s11s13s14;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;/rC:6.0801,2.0128,0;6.291,1.0353,0;5.1299,2.3245,0;.868,.5079,0;5.544,.3626,0;4.383,1.6519,0;;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;4.5862,.6675,0;0,-1.0058,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;-.8653,-1.507,0;6.4517,2.3474,0;6.7667,.8815,0;5.0266,2.8137,0;.868,1.0079,0;5.6494,-.1262,0;3.9079,1.8077,0;-.4337,.2487,0;.8677,-2.0037,0;3.6574,-.8382,0;
Duplicates	DB13545_s0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13545_s0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13545_s0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13545_s0_t0.sdf