CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13222 (10952)

Formula C₁₀H₈BrNO

MW 238.08

InChIKey JMOVFFLYGIQXMM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 22

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 2.26

logP 3.0113

PSA 33.12

MR 56.432

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.2919

PM7_Total_Energy_ev -2039.49009

PM7_Electronic_Energy_ev -11189.96863

PM7_Dipole_Debye 3.8809

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.769

PM7_LUMO_Energy_ev -1.181

PM7_COSMO_Area_square_ang 208.89

PM7_COSMO_Volue_cubic_ang 219.73

PM7_Electron_Affinity_ev 1.181

PM7_Ionization_Energy_ev 8.769

PM7_Energy_Gap_ev 7.588

PM7_Global_Hardness_ev 3.794

PM7_Global_Softness_ev 0.2635740643120717

PM7_Chemical_Potential_ev -4.975

PM7_Electronigativity_ev 4.975

PM7_Back_Donation_Energy_ev -0.9485

PM7_Electrophilicity_ev 3.261811412756985

OPENEYE_Name 7-bromo-5-methyl-quinolin-8-ol

SMILES c1cc2c(cc(c(c2nc1)O)Br)C

Canonical_SMILES Brc1cc(C)c2c(c1O)nccc2

InChI 1/C10H8BrNO/c1-6-5-8(11)10(13)9-7(6)3-2-4-12-9/h2-5,13H,1H3

InChI_3D 1S/C10H8BrNO/c1-6-5-8(11)10(13)9-7(6)3-2-4-12-9/h2-5,13H,1H3

AuxInfo 1/0/N:10,1,2,4,3,6,5,9,7,8,13,11,12/rA:21nCCCCCCCCCCNOBrHHHHHHHH/rB:d1;;s1;s2;d3s5;d5;s7;s3d8;s6;d4s7;s8;s9;s1;s2;s3;s4;s10;s10;s10;s12;/rC:3.4805,-.0073,0;2.6039,-.5053,0;;3.4848,1.0014,0;1.7371,0,0;.8707,-.4993,0;1.7414,1.0089,0;.8707,1.5185,0;0,1.0089,0;.8718,-1.4993,0;2.6125,1.5125,0;.8707,2.5185,0;-.8675,1.5063,0;3.9121,-.2597,0;2.6011,-1.0053,0;-.4326,-.2506,0;3.9191,1.2491,0;1.3718,-1.4988,0;.3718,-1.4998,0;.8723,-1.9993,0;.4377,2.7685,0;

Duplicates DB13222

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13222.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13222.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13222.sdf

Formula	C₁₀H₈BrNO
MW	238.08
InChIKey	JMOVFFLYGIQXMM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	22
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	2.26
logP	3.0113
PSA	33.12
MR	56.432
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.2919
PM7_Total_Energy_ev	-2039.49009
PM7_Electronic_Energy_ev	-11189.96863
PM7_Dipole_Debye	3.8809
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.769
PM7_LUMO_Energy_ev	-1.181
PM7_COSMO_Area_square_ang	208.89
PM7_COSMO_Volue_cubic_ang	219.73
PM7_Electron_Affinity_ev	1.181
PM7_Ionization_Energy_ev	8.769
PM7_Energy_Gap_ev	7.588
PM7_Global_Hardness_ev	3.794
PM7_Global_Softness_ev	0.2635740643120717
PM7_Chemical_Potential_ev	-4.975
PM7_Electronigativity_ev	4.975
PM7_Back_Donation_Energy_ev	-0.9485
PM7_Electrophilicity_ev	3.261811412756985
OPENEYE_Name	7-bromo-5-methyl-quinolin-8-ol
SMILES	c1cc2c(cc(c(c2nc1)O)Br)C
Canonical_SMILES	Brc1cc(C)c2c(c1O)nccc2
InChI	1/C10H8BrNO/c1-6-5-8(11)10(13)9-7(6)3-2-4-12-9/h2-5,13H,1H3
InChI_3D	1S/C10H8BrNO/c1-6-5-8(11)10(13)9-7(6)3-2-4-12-9/h2-5,13H,1H3
AuxInfo	1/0/N:10,1,2,4,3,6,5,9,7,8,13,11,12/rA:21nCCCCCCCCCCNOBrHHHHHHHH/rB:d1;;s1;s2;d3s5;d5;s7;s3d8;s6;d4s7;s8;s9;s1;s2;s3;s4;s10;s10;s10;s12;/rC:3.4805,-.0073,0;2.6039,-.5053,0;;3.4848,1.0014,0;1.7371,0,0;.8707,-.4993,0;1.7414,1.0089,0;.8707,1.5185,0;0,1.0089,0;.8718,-1.4993,0;2.6125,1.5125,0;.8707,2.5185,0;-.8675,1.5063,0;3.9121,-.2597,0;2.6011,-1.0053,0;-.4326,-.2506,0;3.9191,1.2491,0;1.3718,-1.4988,0;.3718,-1.4998,0;.8723,-1.9993,0;.4377,2.7685,0;
Duplicates	DB13222
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13222.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13222.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13222.sdf