CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183895 (98642)

Formula C₁₀H₇NO₂

MW 173.17

InChIKey SLBPIHCMXPQAIQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.77

logP 1.7529

PSA 50.19

MR 49.1535

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.43541

PM7_Total_Energy_ev -2098.14487

PM7_Electronic_Energy_ev -10865.66414

PM7_Dipole_Debye 5.28863

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.023

PM7_LUMO_Energy_ev -1.327

PM7_COSMO_Area_square_ang 195.16

PM7_COSMO_Volue_cubic_ang 197.35

PM7_Electron_Affinity_ev 1.327

PM7_Ionization_Energy_ev 9.023

PM7_Energy_Gap_ev 7.696

PM7_Global_Hardness_ev 3.848

PM7_Global_Softness_ev 0.2598752598752599

PM7_Chemical_Potential_ev -5.175

PM7_Electronigativity_ev 5.175

PM7_Back_Donation_Energy_ev -0.962

PM7_Electrophilicity_ev 3.4798109407484406

OPENEYE_Name 8-hydroxyquinoline-2-carbaldehyde

SMILES c1cc2ccc(nc2c(c1)O)C=O

Canonical_SMILES O=Cc1ccc2c(n1)c(O)ccc2

InChI 1/C10H7NO2/c12-6-8-5-4-7-2-1-3-9(13)10(7)11-8/h1-6,13H

InChI_3D 1S/C10H7NO2/c12-6-8-5-4-7-2-1-3-9(13)10(7)11-8/h1-6,13H

AuxInfo 1/0/N:1,2,4,3,5,10,6,9,8,7,11,12,13/rA:20nCCCCCCCCCCNOOHHHHHHH/rB:d1;;s1;d3;s2s3;d6;d4s7;s5;s9;s7d9;d10;s8;s1;s2;s3;s4;s5;s10;s13;/rC:;.8707,-.4993,0;2.6039,-.5053,0;0,1.0089,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;3.4848,1.0014,0;4.3535,1.4968,0;2.6125,1.5125,0;5.2168,.9922,0;.8707,2.5185,0;-.4326,-.2506,0;.8712,-.9993,0;2.6011,-1.0053,0;-.4338,1.2576,0;3.9121,-.2597,0;4.3561,1.9968,0;.4377,2.7685,0;

Duplicates ChEBI183895

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183895.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183895.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183895.sdf

Formula	C₁₀H₇NO₂
MW	173.17
InChIKey	SLBPIHCMXPQAIQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.77
logP	1.7529
PSA	50.19
MR	49.1535
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.43541
PM7_Total_Energy_ev	-2098.14487
PM7_Electronic_Energy_ev	-10865.66414
PM7_Dipole_Debye	5.28863
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.023
PM7_LUMO_Energy_ev	-1.327
PM7_COSMO_Area_square_ang	195.16
PM7_COSMO_Volue_cubic_ang	197.35
PM7_Electron_Affinity_ev	1.327
PM7_Ionization_Energy_ev	9.023
PM7_Energy_Gap_ev	7.696
PM7_Global_Hardness_ev	3.848
PM7_Global_Softness_ev	0.2598752598752599
PM7_Chemical_Potential_ev	-5.175
PM7_Electronigativity_ev	5.175
PM7_Back_Donation_Energy_ev	-0.962
PM7_Electrophilicity_ev	3.4798109407484406
OPENEYE_Name	8-hydroxyquinoline-2-carbaldehyde
SMILES	c1cc2ccc(nc2c(c1)O)C=O
Canonical_SMILES	O=Cc1ccc2c(n1)c(O)ccc2
InChI	1/C10H7NO2/c12-6-8-5-4-7-2-1-3-9(13)10(7)11-8/h1-6,13H
InChI_3D	1S/C10H7NO2/c12-6-8-5-4-7-2-1-3-9(13)10(7)11-8/h1-6,13H
AuxInfo	1/0/N:1,2,4,3,5,10,6,9,8,7,11,12,13/rA:20nCCCCCCCCCCNOOHHHHHHH/rB:d1;;s1;d3;s2s3;d6;d4s7;s5;s9;s7d9;d10;s8;s1;s2;s3;s4;s5;s10;s13;/rC:;.8707,-.4993,0;2.6039,-.5053,0;0,1.0089,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;3.4848,1.0014,0;4.3535,1.4968,0;2.6125,1.5125,0;5.2168,.9922,0;.8707,2.5185,0;-.4326,-.2506,0;.8712,-.9993,0;2.6011,-1.0053,0;-.4338,1.2576,0;3.9121,-.2597,0;4.3561,1.9968,0;.4377,2.7685,0;
Duplicates	ChEBI183895
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183895.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183895.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183895.sdf