CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1215_t1 (295)

Formula C₁₀H₈NO₂

MW 174.18

InChIKey FSCXZVPPDJYLDD-SGDROPCTNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

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 1.07

logP 1.5421

PSA 53.09

MR 51.5577

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.68249

PM7_Total_Energy_ev -2114.12461

PM7_Electronic_Energy_ev -11242.21599

PM7_Dipole_Debye 9.20104

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -3.026

PM7_LUMO_Energy_ev 3.305

PM7_COSMO_Area_square_ang 195.73

PM7_COSMO_Volue_cubic_ang 200.39

PM7_Electron_Affinity_ev -3.305

PM7_Ionization_Energy_ev 3.026

PM7_Energy_Gap_ev 6.331

PM7_Global_Hardness_ev 3.1655

PM7_Global_Softness_ev 0.31590586005370397

PM7_Chemical_Potential_ev 0.1395

PM7_Electronigativity_ev -0.1395

PM7_Back_Donation_Energy_ev -0.791375

PM7_Electrophilicity_ev 0.0030738035065550466

OPENEYE_Name 2-methyl-4-oxo-1~{H}-quinolin-3-olate

SMILES c1ccc2c(c1)c(=O)c(c([nH]2)C)[O-]

Canonical_SMILES Cc1[nH]c2ccccc2c(=O)c1O

InChI 1/C10H9NO2/c1-6-9(12)10(13)7-4-2-3-5-8(7)11-6/h2-5,12H,1H3,(H,11,13)/p-1/fC10H8NO2/h12h,11H/q-1

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

AuxInfo 1/1/N:10,1,2,3,4,9,5,6,8,7,11,13,12/F:m/rA:21nCCCCCCCCCCNOO-HHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;d8;s9;s6s9;d7;s8;s1;s2;s3;s4;s10;s10;s10;s11;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;4.3535,1.4968,0;2.6125,1.5125,0;2.5983,-1.5053,0;4.3437,-.5122,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;4.6012,1.0624,0;4.1058,1.9311,0;4.7878,1.7445,0;2.614,2.0125,0;

Duplicates ChEBI1215_t1;ChEBI58616

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1215_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1215_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1215_t1.sdf

Formula	C₁₀H₈NO₂
MW	174.18
InChIKey	FSCXZVPPDJYLDD-SGDROPCTNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
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	1.07
logP	1.5421
PSA	53.09
MR	51.5577
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.68249
PM7_Total_Energy_ev	-2114.12461
PM7_Electronic_Energy_ev	-11242.21599
PM7_Dipole_Debye	9.20104
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-3.026
PM7_LUMO_Energy_ev	3.305
PM7_COSMO_Area_square_ang	195.73
PM7_COSMO_Volue_cubic_ang	200.39
PM7_Electron_Affinity_ev	-3.305
PM7_Ionization_Energy_ev	3.026
PM7_Energy_Gap_ev	6.331
PM7_Global_Hardness_ev	3.1655
PM7_Global_Softness_ev	0.31590586005370397
PM7_Chemical_Potential_ev	0.1395
PM7_Electronigativity_ev	-0.1395
PM7_Back_Donation_Energy_ev	-0.791375
PM7_Electrophilicity_ev	0.0030738035065550466
OPENEYE_Name	2-methyl-4-oxo-1~{H}-quinolin-3-olate
SMILES	c1ccc2c(c1)c(=O)c(c([nH]2)C)[O-]
Canonical_SMILES	Cc1[nH]c2ccccc2c(=O)c1O
InChI	1/C10H9NO2/c1-6-9(12)10(13)7-4-2-3-5-8(7)11-6/h2-5,12H,1H3,(H,11,13)/p-1/fC10H8NO2/h12h,11H/q-1
InChI_3D	1S/C10H9NO2/c1-6-9(12)10(13)7-4-2-3-5-8(7)11-6/h2-5,12H,1H3,(H,11,13)
AuxInfo	1/1/N:10,1,2,3,4,9,5,6,8,7,11,13,12/F:m/rA:21nCCCCCCCCCCNOO-HHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;d8;s9;s6s9;d7;s8;s1;s2;s3;s4;s10;s10;s10;s11;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;4.3535,1.4968,0;2.6125,1.5125,0;2.5983,-1.5053,0;4.3437,-.5122,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;4.6012,1.0624,0;4.1058,1.9311,0;4.7878,1.7445,0;2.614,2.0125,0;
Duplicates	ChEBI1215_t1;ChEBI58616
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1215_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1215_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1215_t1.sdf