CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07230 (6627)

Formula C₁₅H₉BrO₃

MW 317.14

InChIKey DHPCBFMFERFZLR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 3.5573

PSA 57.53

MR 77.0015

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.11432

PM7_Total_Energy_ev -3070.8039

PM7_Electronic_Energy_ev -18938.08517

PM7_Dipole_Debye 3.34792

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.952

PM7_LUMO_Energy_ev -1.698

PM7_COSMO_Area_square_ang 274.96

PM7_COSMO_Volue_cubic_ang 301.22

PM7_Electron_Affinity_ev 1.698

PM7_Ionization_Energy_ev 8.952

PM7_Energy_Gap_ev 7.254

PM7_Global_Hardness_ev 3.627

PM7_Global_Softness_ev 0.27570995312930796

PM7_Chemical_Potential_ev -5.325

PM7_Electronigativity_ev 5.325

PM7_Back_Donation_Energy_ev -0.90675

PM7_Electrophilicity_ev 3.9089640198511164

OPENEYE_Name 3-bromo-6-hydroxy-2-(4-hydroxyphenyl)inden-1-one

SMILES c1cc(ccc1C2=C(c3ccc(cc3C2=O)O)Br)O

Canonical_SMILES Oc1ccc(cc1)C1=C(Br)c2c(C1=O)cc(cc2)O

InChI 1/C15H9BrO3/c16-14-11-6-5-10(18)7-12(11)15(19)13(14)8-1-3-9(17)4-2-8/h1-7,17-18H

InChI_3D 1S/C15H9BrO3/c16-14-11-6-5-10(18)7-12(11)15(19)13(14)8-1-3-9(17)4-2-8/h1-7,17-18H

AuxInfo 1/0/N:1,2,4,5,6,3,7,8,11,12,9,10,13,14,15,19,17,18,16/E:(1,2)(3,4)/rA:28nCCCCCCCCCCCCCCCOOOBrHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;s8;s9d13;s10s13;d15;s11;s12;s14;s1;s2;s3;s4;s5;s6;s7;s17;s18;/rC:4.7832,.364,0;4.7834,-1.371,0;.868,.5079,0;5.7884,.364,0;5.7886,-1.371,0;;.868,-1.5037,0;4.2858,-.5035,0;1.736,0,0;1.736,-1.0071,0;6.2962,-.5034,0;0,-1.0058,0;3.2858,-.5036,0;2.6938,.311,0;2.6938,-1.3184,0;3.0028,-2.2695,0;7.2962,-.5034,0;-.8653,-1.507,0;3.0029,1.262,0;4.5326,.7966,0;4.5327,-1.8037,0;.868,1.0079,0;6.0371,.7978,0;6.0373,-1.8047,0;-.4337,.2487,0;.8677,-2.0037,0;7.5462,-.0703,0;-.8646,-2.007,0;

Duplicates DB07230

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07230.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07230.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07230.sdf

Formula	C₁₅H₉BrO₃
MW	317.14
InChIKey	DHPCBFMFERFZLR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	3.5573
PSA	57.53
MR	77.0015
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.11432
PM7_Total_Energy_ev	-3070.8039
PM7_Electronic_Energy_ev	-18938.08517
PM7_Dipole_Debye	3.34792
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.952
PM7_LUMO_Energy_ev	-1.698
PM7_COSMO_Area_square_ang	274.96
PM7_COSMO_Volue_cubic_ang	301.22
PM7_Electron_Affinity_ev	1.698
PM7_Ionization_Energy_ev	8.952
PM7_Energy_Gap_ev	7.254
PM7_Global_Hardness_ev	3.627
PM7_Global_Softness_ev	0.27570995312930796
PM7_Chemical_Potential_ev	-5.325
PM7_Electronigativity_ev	5.325
PM7_Back_Donation_Energy_ev	-0.90675
PM7_Electrophilicity_ev	3.9089640198511164
OPENEYE_Name	3-bromo-6-hydroxy-2-(4-hydroxyphenyl)inden-1-one
SMILES	c1cc(ccc1C2=C(c3ccc(cc3C2=O)O)Br)O
Canonical_SMILES	Oc1ccc(cc1)C1=C(Br)c2c(C1=O)cc(cc2)O
InChI	1/C15H9BrO3/c16-14-11-6-5-10(18)7-12(11)15(19)13(14)8-1-3-9(17)4-2-8/h1-7,17-18H
InChI_3D	1S/C15H9BrO3/c16-14-11-6-5-10(18)7-12(11)15(19)13(14)8-1-3-9(17)4-2-8/h1-7,17-18H
AuxInfo	1/0/N:1,2,4,5,6,3,7,8,11,12,9,10,13,14,15,19,17,18,16/E:(1,2)(3,4)/rA:28nCCCCCCCCCCCCCCCOOOBrHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;s8;s9d13;s10s13;d15;s11;s12;s14;s1;s2;s3;s4;s5;s6;s7;s17;s18;/rC:4.7832,.364,0;4.7834,-1.371,0;.868,.5079,0;5.7884,.364,0;5.7886,-1.371,0;;.868,-1.5037,0;4.2858,-.5035,0;1.736,0,0;1.736,-1.0071,0;6.2962,-.5034,0;0,-1.0058,0;3.2858,-.5036,0;2.6938,.311,0;2.6938,-1.3184,0;3.0028,-2.2695,0;7.2962,-.5034,0;-.8653,-1.507,0;3.0029,1.262,0;4.5326,.7966,0;4.5327,-1.8037,0;.868,1.0079,0;6.0371,.7978,0;6.0373,-1.8047,0;-.4337,.2487,0;.8677,-2.0037,0;7.5462,-.0703,0;-.8646,-2.007,0;
Duplicates	DB07230
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07230.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07230.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07230.sdf