CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13536 (11293)

Formula C₉H₅Br₂NO

MW 302.95

InChIKey ZDASUJMDVPTNTF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 19

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.76

logP 3.4654

PSA 33.12

MR 59.166

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.71242

PM7_Total_Energy_ev -2098.23273

PM7_Electronic_Energy_ev -11006.04856

PM7_Dipole_Debye 1.53113

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.03

PM7_LUMO_Energy_ev -1.509

PM7_COSMO_Area_square_ang 214.15

PM7_COSMO_Volue_cubic_ang 226.63

PM7_Electron_Affinity_ev 1.509

PM7_Ionization_Energy_ev 9.03

PM7_Energy_Gap_ev 7.521

PM7_Global_Hardness_ev 3.7605

PM7_Global_Softness_ev 0.26592208482914503

PM7_Chemical_Potential_ev -5.2695

PM7_Electronigativity_ev 5.2695

PM7_Back_Donation_Energy_ev -0.940125

PM7_Electrophilicity_ev 3.6920130634224173

OPENEYE_Name 5,7-dibromoquinolin-8-ol

SMILES c1cc2c(c(c(cc2Br)Br)O)nc1

Canonical_SMILES Brc1cc(Br)c2c(c1O)nccc2

InChI 1/C9H5Br2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H

InChI_3D 1S/C9H5Br2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H

AuxInfo 1/0/N:1,2,4,3,5,8,9,6,7,12,13,10,11/rA:18nCCCCCCCCCNOBrBrHHHHH/rB:d1;;s1;s2;d5;s6;d3s5;s3d7;d4s6;s7;s8;s9;s1;s2;s3;s4;s11;/rC:3.4805,-.0073,0;2.6039,-.5053,0;;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;.8707,-.4993,0;0,1.0089,0;2.6125,1.5125,0;.8707,2.5185,0;.8718,-1.4993,0;-.8675,1.5063,0;3.9121,-.2597,0;2.6011,-1.0053,0;-.4326,-.2506,0;3.9191,1.2491,0;.4377,2.7685,0;

Duplicates DB13536

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13536.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13536.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13536.sdf

Formula	C₉H₅Br₂NO
MW	302.95
InChIKey	ZDASUJMDVPTNTF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	19
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.76
logP	3.4654
PSA	33.12
MR	59.166
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.71242
PM7_Total_Energy_ev	-2098.23273
PM7_Electronic_Energy_ev	-11006.04856
PM7_Dipole_Debye	1.53113
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.03
PM7_LUMO_Energy_ev	-1.509
PM7_COSMO_Area_square_ang	214.15
PM7_COSMO_Volue_cubic_ang	226.63
PM7_Electron_Affinity_ev	1.509
PM7_Ionization_Energy_ev	9.03
PM7_Energy_Gap_ev	7.521
PM7_Global_Hardness_ev	3.7605
PM7_Global_Softness_ev	0.26592208482914503
PM7_Chemical_Potential_ev	-5.2695
PM7_Electronigativity_ev	5.2695
PM7_Back_Donation_Energy_ev	-0.940125
PM7_Electrophilicity_ev	3.6920130634224173
OPENEYE_Name	5,7-dibromoquinolin-8-ol
SMILES	c1cc2c(c(c(cc2Br)Br)O)nc1
Canonical_SMILES	Brc1cc(Br)c2c(c1O)nccc2
InChI	1/C9H5Br2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H
InChI_3D	1S/C9H5Br2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H
AuxInfo	1/0/N:1,2,4,3,5,8,9,6,7,12,13,10,11/rA:18nCCCCCCCCCNOBrBrHHHHH/rB:d1;;s1;s2;d5;s6;d3s5;s3d7;d4s6;s7;s8;s9;s1;s2;s3;s4;s11;/rC:3.4805,-.0073,0;2.6039,-.5053,0;;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;.8707,-.4993,0;0,1.0089,0;2.6125,1.5125,0;.8707,2.5185,0;.8718,-1.4993,0;-.8675,1.5063,0;3.9121,-.2597,0;2.6011,-1.0053,0;-.4326,-.2506,0;3.9191,1.2491,0;.4377,2.7685,0;
Duplicates	DB13536
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13536.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13536.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13536.sdf