CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183872 (98627)

Formula C₁₁H₉NO₂

MW 187.2

InChIKey ULNTVPBXVATJMS-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.86

logP 1.649

PSA 49.93

MR 54.9222

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.06491

PM7_Total_Energy_ev -2249.07874

PM7_Electronic_Energy_ev -12296.37071

PM7_Dipole_Debye 7.79102

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.17

PM7_LUMO_Energy_ev -1.393

PM7_COSMO_Area_square_ang 212.73

PM7_COSMO_Volue_cubic_ang 218.26

PM7_Electron_Affinity_ev 1.393

PM7_Ionization_Energy_ev 9.17

PM7_Energy_Gap_ev 7.777

PM7_Global_Hardness_ev 3.8885

PM7_Global_Softness_ev 0.25716857400025717

PM7_Chemical_Potential_ev -5.2815

PM7_Electronigativity_ev 5.2815

PM7_Back_Donation_Energy_ev -0.972125

PM7_Electrophilicity_ev 3.5867612511251123

OPENEYE_Name 6-methyl-2-oxo-1~{H}-quinoline-3-carbaldehyde

SMILES c1cc2c(cc1C)cc(c(=O)[nH]2)C=O

Canonical_SMILES O=Cc1cc2cc(C)ccc2[nH]c1=O

InChI 1/C11H9NO2/c1-7-2-3-10-8(4-7)5-9(6-13)11(14)12-10/h2-6H,1H3,(H,12,14)/f/h12H

InChI_3D 1S/C11H9NO2/c1-7-2-3-10-8(4-7)5-9(6-13)11(14)12-10/h2-6H,1H3,(H,12,14)

AuxInfo 1/1/N:11,1,2,3,7,10,5,4,8,6,9,12,14,13/F:m/rA:23nCCCCCCCCCCCNOOHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;d7;s8;s8;s5;s6s9;d9;d10;s1;s2;s3;s7;s10;s11;s11;s11;s12;/rC:0,1.0089,0;.8707,1.5185,0;.8707,-.4993,0;1.7371,0,0;;1.7414,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;4.3437,-.5122,0;-.8653,-.5013,0;2.6125,1.5125,0;4.3535,1.4968,0;4.3381,-1.5121,0;-.4338,1.2576,0;.8707,2.0185,0;.8712,-.9993,0;2.6011,-1.0053,0;4.7781,-.2646,0;-.6147,-.9339,0;-1.2979,-.7519,0;-1.1159,-.0686,0;2.614,2.0125,0;

Duplicates ChEBI183872

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183872.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183872.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183872.sdf

Formula	C₁₁H₉NO₂
MW	187.2
InChIKey	ULNTVPBXVATJMS-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.86
logP	1.649
PSA	49.93
MR	54.9222
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.06491
PM7_Total_Energy_ev	-2249.07874
PM7_Electronic_Energy_ev	-12296.37071
PM7_Dipole_Debye	7.79102
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.17
PM7_LUMO_Energy_ev	-1.393
PM7_COSMO_Area_square_ang	212.73
PM7_COSMO_Volue_cubic_ang	218.26
PM7_Electron_Affinity_ev	1.393
PM7_Ionization_Energy_ev	9.17
PM7_Energy_Gap_ev	7.777
PM7_Global_Hardness_ev	3.8885
PM7_Global_Softness_ev	0.25716857400025717
PM7_Chemical_Potential_ev	-5.2815
PM7_Electronigativity_ev	5.2815
PM7_Back_Donation_Energy_ev	-0.972125
PM7_Electrophilicity_ev	3.5867612511251123
OPENEYE_Name	6-methyl-2-oxo-1~{H}-quinoline-3-carbaldehyde
SMILES	c1cc2c(cc1C)cc(c(=O)[nH]2)C=O
Canonical_SMILES	O=Cc1cc2cc(C)ccc2[nH]c1=O
InChI	1/C11H9NO2/c1-7-2-3-10-8(4-7)5-9(6-13)11(14)12-10/h2-6H,1H3,(H,12,14)/f/h12H
InChI_3D	1S/C11H9NO2/c1-7-2-3-10-8(4-7)5-9(6-13)11(14)12-10/h2-6H,1H3,(H,12,14)
AuxInfo	1/1/N:11,1,2,3,7,10,5,4,8,6,9,12,14,13/F:m/rA:23nCCCCCCCCCCCNOOHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;d7;s8;s8;s5;s6s9;d9;d10;s1;s2;s3;s7;s10;s11;s11;s11;s12;/rC:0,1.0089,0;.8707,1.5185,0;.8707,-.4993,0;1.7371,0,0;;1.7414,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;4.3437,-.5122,0;-.8653,-.5013,0;2.6125,1.5125,0;4.3535,1.4968,0;4.3381,-1.5121,0;-.4338,1.2576,0;.8707,2.0185,0;.8712,-.9993,0;2.6011,-1.0053,0;4.7781,-.2646,0;-.6147,-.9339,0;-1.2979,-.7519,0;-1.1159,-.0686,0;2.614,2.0125,0;
Duplicates	ChEBI183872
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183872.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183872.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183872.sdf