CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28788_t0 (8402)

Formula C₉H₇NO₂

MW 161.16

InChIKey BHTNYVRPYQQOMJ-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 20

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 0.5

logP 1.646

PSA 53.35

MR 45.789

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.99128

PM7_Total_Energy_ev -1975.7347

PM7_Electronic_Energy_ev -10025.19897

PM7_Dipole_Debye 1.49754

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.922

PM7_LUMO_Energy_ev -1.2

PM7_COSMO_Area_square_ang 179.13

PM7_COSMO_Volue_cubic_ang 180.67

PM7_Electron_Affinity_ev 1.2

PM7_Ionization_Energy_ev 8.922

PM7_Energy_Gap_ev 7.722

PM7_Global_Hardness_ev 3.861

PM7_Global_Softness_ev 0.259000259000259

PM7_Chemical_Potential_ev -5.061

PM7_Electronigativity_ev 5.061

PM7_Back_Donation_Energy_ev -0.96525

PM7_Electrophilicity_ev 3.3169801864801864

OPENEYE_Name quinoline-3,4-diol

SMILES c1ccc2c(c1)c(c(cn2)O)O

Canonical_SMILES Oc1cnc2c(c1O)cccc2

InChI 1/C9H7NO2/c11-8-5-10-7-4-2-1-3-6(7)9(8)12/h1-5,11H,(H,10,12)/f/h12H

InChI_3D 1S/C9H7NO2/c11-8-5-10-7-4-2-1-3-6(7)9(8)12/h1-5,11H,(H,10,12)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12/F:m/rA:19nCCCCCCCCCNOOHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s5;s6d8;d5s7;s8;s9;s1;s2;s3;s4;s5;s11;s12;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;3.4805,-.0073,0;2.6039,-.5053,0;2.6125,1.5125,0;4.3437,-.5122,0;2.5983,-1.5053,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;4.7781,-.2646,0;3.0299,-1.7577,0;

Duplicates ChEBI28788_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28788_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28788_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28788_t0.sdf

Formula	C₉H₇NO₂
MW	161.16
InChIKey	BHTNYVRPYQQOMJ-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	20
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	0.5
logP	1.646
PSA	53.35
MR	45.789
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.99128
PM7_Total_Energy_ev	-1975.7347
PM7_Electronic_Energy_ev	-10025.19897
PM7_Dipole_Debye	1.49754
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.922
PM7_LUMO_Energy_ev	-1.2
PM7_COSMO_Area_square_ang	179.13
PM7_COSMO_Volue_cubic_ang	180.67
PM7_Electron_Affinity_ev	1.2
PM7_Ionization_Energy_ev	8.922
PM7_Energy_Gap_ev	7.722
PM7_Global_Hardness_ev	3.861
PM7_Global_Softness_ev	0.259000259000259
PM7_Chemical_Potential_ev	-5.061
PM7_Electronigativity_ev	5.061
PM7_Back_Donation_Energy_ev	-0.96525
PM7_Electrophilicity_ev	3.3169801864801864
OPENEYE_Name	quinoline-3,4-diol
SMILES	c1ccc2c(c1)c(c(cn2)O)O
Canonical_SMILES	Oc1cnc2c(c1O)cccc2
InChI	1/C9H7NO2/c11-8-5-10-7-4-2-1-3-6(7)9(8)12/h1-5,11H,(H,10,12)/f/h12H
InChI_3D	1S/C9H7NO2/c11-8-5-10-7-4-2-1-3-6(7)9(8)12/h1-5,11H,(H,10,12)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12/F:m/rA:19nCCCCCCCCCNOOHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s5;s6d8;d5s7;s8;s9;s1;s2;s3;s4;s5;s11;s12;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;3.4805,-.0073,0;2.6039,-.5053,0;2.6125,1.5125,0;4.3437,-.5122,0;2.5983,-1.5053,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;4.7781,-.2646,0;3.0299,-1.7577,0;
Duplicates	ChEBI28788_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28788_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28788_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28788_t0.sdf