CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1588_t0 (370)

Formula C₁₀H₉NO

MW 159.19

InChIKey POYSUXIHCXBJPN-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 12

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 1.84

logP 2.2488

PSA 33.12

MR 48.732

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.93914

PM7_Total_Energy_ev -1830.8899

PM7_Electronic_Energy_ev -9793.48897

PM7_Dipole_Debye 2.19428

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.14

PM7_LUMO_Energy_ev -1.064

PM7_COSMO_Area_square_ang 188.85

PM7_COSMO_Volue_cubic_ang 190.51

PM7_Electron_Affinity_ev 1.064

PM7_Ionization_Energy_ev 9.14

PM7_Energy_Gap_ev 8.076

PM7_Global_Hardness_ev 4.038

PM7_Global_Softness_ev 0.24764735017335315

PM7_Chemical_Potential_ev -5.102

PM7_Electronigativity_ev 5.102

PM7_Back_Donation_Energy_ev -1.0095

PM7_Electrophilicity_ev 3.2231802872709263

OPENEYE_Name 3-methylquinolin-2-ol

SMILES c1ccc2c(c1)cc(c(n2)O)C

Canonical_SMILES Cc1cc2ccccc2nc1O

InChI 1/C10H9NO/c1-7-6-8-4-2-3-5-9(8)11-10(7)12/h2-6H,1H3,(H,11,12)/f/h12H

InChI_3D 1S/C10H9NO/c1-7-6-8-4-2-3-5-9(8)11-10(7)12/h2-6H,1H3,(H,11,12)

AuxInfo 1/1/N:10,1,2,3,4,5,7,6,8,9,11,12/F:m/rA:21nCCCCCCCCCCNOHHHHHHHHH/rB:d1;s1;s2;;d3s5;d5;d4s6;s7;s7;s8d9;s9;s1;s2;s3;s4;s5;s10;s10;s10;s12;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;2.6039,-.5053,0;1.7371,0,0;3.4805,-.0073,0;1.7414,1.0089,0;3.4848,1.0014,0;4.3437,-.5122,0;2.6125,1.5125,0;4.3535,1.4968,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;2.6011,-1.0053,0;4.5961,-.0805,0;4.0913,-.9438,0;4.7753,-.7646,0;4.3561,1.9968,0;

Duplicates ChEBI1588_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1588_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1588_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1588_t0.sdf

Formula	C₁₀H₉NO
MW	159.19
InChIKey	POYSUXIHCXBJPN-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	12
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	1.84
logP	2.2488
PSA	33.12
MR	48.732
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.93914
PM7_Total_Energy_ev	-1830.8899
PM7_Electronic_Energy_ev	-9793.48897
PM7_Dipole_Debye	2.19428
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.14
PM7_LUMO_Energy_ev	-1.064
PM7_COSMO_Area_square_ang	188.85
PM7_COSMO_Volue_cubic_ang	190.51
PM7_Electron_Affinity_ev	1.064
PM7_Ionization_Energy_ev	9.14
PM7_Energy_Gap_ev	8.076
PM7_Global_Hardness_ev	4.038
PM7_Global_Softness_ev	0.24764735017335315
PM7_Chemical_Potential_ev	-5.102
PM7_Electronigativity_ev	5.102
PM7_Back_Donation_Energy_ev	-1.0095
PM7_Electrophilicity_ev	3.2231802872709263
OPENEYE_Name	3-methylquinolin-2-ol
SMILES	c1ccc2c(c1)cc(c(n2)O)C
Canonical_SMILES	Cc1cc2ccccc2nc1O
InChI	1/C10H9NO/c1-7-6-8-4-2-3-5-9(8)11-10(7)12/h2-6H,1H3,(H,11,12)/f/h12H
InChI_3D	1S/C10H9NO/c1-7-6-8-4-2-3-5-9(8)11-10(7)12/h2-6H,1H3,(H,11,12)
AuxInfo	1/1/N:10,1,2,3,4,5,7,6,8,9,11,12/F:m/rA:21nCCCCCCCCCCNOHHHHHHHHH/rB:d1;s1;s2;;d3s5;d5;d4s6;s7;s7;s8d9;s9;s1;s2;s3;s4;s5;s10;s10;s10;s12;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;2.6039,-.5053,0;1.7371,0,0;3.4805,-.0073,0;1.7414,1.0089,0;3.4848,1.0014,0;4.3437,-.5122,0;2.6125,1.5125,0;4.3535,1.4968,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;2.6011,-1.0053,0;4.5961,-.0805,0;4.0913,-.9438,0;4.7753,-.7646,0;4.3561,1.9968,0;
Duplicates	ChEBI1588_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1588_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1588_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1588_t0.sdf