CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1587_t0 (368)

Formula C₁₀H₉NO₂

MW 175.19

InChIKey GODHBZSNKYNBID-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 2

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 0.95

logP 1.9544

PSA 53.35

MR 50.755

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.11716

PM7_Total_Energy_ev -2126.11642

PM7_Electronic_Energy_ev -11491.89185

PM7_Dipole_Debye 2.66665

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.737

PM7_LUMO_Energy_ev -1.038

PM7_COSMO_Area_square_ang 198.08

PM7_COSMO_Volue_cubic_ang 201.68

PM7_Electron_Affinity_ev 1.038

PM7_Ionization_Energy_ev 8.737

PM7_Energy_Gap_ev 7.699

PM7_Global_Hardness_ev 3.8495

PM7_Global_Softness_ev 0.25977399662293804

PM7_Chemical_Potential_ev -4.8875

PM7_Electronigativity_ev 4.8875

PM7_Back_Donation_Energy_ev -0.962375

PM7_Electrophilicity_ev 3.1026959670087026

OPENEYE_Name 3-methylquinoline-2,8-diol

SMILES c1cc2cc(c(nc2c(c1)O)O)C

Canonical_SMILES Oc1nc2c(cc1C)cccc2O

InChI 1/C10H9NO2/c1-6-5-7-3-2-4-8(12)9(7)11-10(6)13/h2-5,12H,1H3,(H,11,13)/f/h13H

InChI_3D 1S/C10H9NO2/c1-6-5-7-3-2-4-8(12)9(7)11-10(6)13/h2-5,12H,1H3,(H,11,13)

AuxInfo 1/1/N:10,1,2,3,4,6,5,8,7,9,11,12,13/F:m/rA:22nCCCCCCCCCCNOOHHHHHHHHH/rB:d1;s1;;s2d4;s4;s5;d3s7;d6;s6;d7s9;s8;s9;s1;s2;s3;s4;s10;s10;s10;s12;s13;/rC:;.8707,-.4993,0;0,1.0089,0;2.6039,-.5053,0;1.7371,0,0;3.4805,-.0073,0;1.7414,1.0089,0;.8707,1.5185,0;3.4848,1.0014,0;4.3437,-.5122,0;2.6125,1.5125,0;.8707,2.5185,0;4.3535,1.4968,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;2.6011,-1.0053,0;4.5961,-.0806,0;4.0913,-.9438,0;4.7753,-.7646,0;.4377,2.7685,0;4.3561,1.9968,0;

Duplicates ChEBI1587_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1587_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1587_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1587_t0.sdf

Formula	C₁₀H₉NO₂
MW	175.19
InChIKey	GODHBZSNKYNBID-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	2
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	0.95
logP	1.9544
PSA	53.35
MR	50.755
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.11716
PM7_Total_Energy_ev	-2126.11642
PM7_Electronic_Energy_ev	-11491.89185
PM7_Dipole_Debye	2.66665
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.737
PM7_LUMO_Energy_ev	-1.038
PM7_COSMO_Area_square_ang	198.08
PM7_COSMO_Volue_cubic_ang	201.68
PM7_Electron_Affinity_ev	1.038
PM7_Ionization_Energy_ev	8.737
PM7_Energy_Gap_ev	7.699
PM7_Global_Hardness_ev	3.8495
PM7_Global_Softness_ev	0.25977399662293804
PM7_Chemical_Potential_ev	-4.8875
PM7_Electronigativity_ev	4.8875
PM7_Back_Donation_Energy_ev	-0.962375
PM7_Electrophilicity_ev	3.1026959670087026
OPENEYE_Name	3-methylquinoline-2,8-diol
SMILES	c1cc2cc(c(nc2c(c1)O)O)C
Canonical_SMILES	Oc1nc2c(cc1C)cccc2O
InChI	1/C10H9NO2/c1-6-5-7-3-2-4-8(12)9(7)11-10(6)13/h2-5,12H,1H3,(H,11,13)/f/h13H
InChI_3D	1S/C10H9NO2/c1-6-5-7-3-2-4-8(12)9(7)11-10(6)13/h2-5,12H,1H3,(H,11,13)
AuxInfo	1/1/N:10,1,2,3,4,6,5,8,7,9,11,12,13/F:m/rA:22nCCCCCCCCCCNOOHHHHHHHHH/rB:d1;s1;;s2d4;s4;s5;d3s7;d6;s6;d7s9;s8;s9;s1;s2;s3;s4;s10;s10;s10;s12;s13;/rC:;.8707,-.4993,0;0,1.0089,0;2.6039,-.5053,0;1.7371,0,0;3.4805,-.0073,0;1.7414,1.0089,0;.8707,1.5185,0;3.4848,1.0014,0;4.3437,-.5122,0;2.6125,1.5125,0;.8707,2.5185,0;4.3535,1.4968,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;2.6011,-1.0053,0;4.5961,-.0806,0;4.0913,-.9438,0;4.7753,-.7646,0;.4377,2.7685,0;4.3561,1.9968,0;
Duplicates	ChEBI1587_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1587_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1587_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1587_t0.sdf