CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191011 (104876)

Formula C₁₀H₈N₂O₂

MW 188.19

InChIKey SDLPADBAAMHWQB-QMLCPYSLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.14

logP 1.7396

PSA 76.21

MR 51.8609

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.67274

PM7_Total_Energy_ev -2298.91551

PM7_Electronic_Energy_ev -12511.11469

PM7_Dipole_Debye 5.08664

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.103

PM7_LUMO_Energy_ev -1.404

PM7_COSMO_Area_square_ang 206.39

PM7_COSMO_Volue_cubic_ang 212.27

PM7_Electron_Affinity_ev 1.404

PM7_Ionization_Energy_ev 9.103

PM7_Energy_Gap_ev 7.699

PM7_Global_Hardness_ev 3.8495

PM7_Global_Softness_ev 0.25977399662293804

PM7_Chemical_Potential_ev -5.2535

PM7_Electronigativity_ev 5.2535

PM7_Back_Donation_Energy_ev -0.962375

PM7_Electrophilicity_ev 3.5847853292635405

OPENEYE_Name 8-hydroxyquinoline-2-carboxamide

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

Canonical_SMILES NC(=O)c1ccc2c(n1)c(O)ccc2

InChI 1/C10H8N2O2/c11-10(14)7-5-4-6-2-1-3-8(13)9(6)12-7/h1-5,13H,(H2,11,14)/f/h11H2

InChI_3D 1S/C10H8N2O2/c11-10(14)7-5-4-6-2-1-3-8(13)9(6)12-7/h1-5,13H,(H2,11,14)

AuxInfo 1/1/N:1,2,4,3,5,6,9,8,7,10,12,11,14,13/F:m/rA:22nCCCCCCCCCCNNOOHHHHHHHH/rB:d1;;s1;d3;s2s3;d6;d4s7;s5;s9;s7d9;s10;d10;s8;s1;s2;s3;s4;s5;s12;s12;s14;/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;4.3588,2.4968,0;.8707,2.5185,0;-.4326,-.2506,0;.8712,-.9993,0;2.6011,-1.0053,0;-.4338,1.2576,0;3.9121,-.2597,0;5.2142,.4922,0;5.6512,1.2398,0;.4377,2.7685,0;

Duplicates ChEBI191011

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191011.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191011.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191011.sdf

Formula	C₁₀H₈N₂O₂
MW	188.19
InChIKey	SDLPADBAAMHWQB-QMLCPYSLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.14
logP	1.7396
PSA	76.21
MR	51.8609
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.67274
PM7_Total_Energy_ev	-2298.91551
PM7_Electronic_Energy_ev	-12511.11469
PM7_Dipole_Debye	5.08664
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.103
PM7_LUMO_Energy_ev	-1.404
PM7_COSMO_Area_square_ang	206.39
PM7_COSMO_Volue_cubic_ang	212.27
PM7_Electron_Affinity_ev	1.404
PM7_Ionization_Energy_ev	9.103
PM7_Energy_Gap_ev	7.699
PM7_Global_Hardness_ev	3.8495
PM7_Global_Softness_ev	0.25977399662293804
PM7_Chemical_Potential_ev	-5.2535
PM7_Electronigativity_ev	5.2535
PM7_Back_Donation_Energy_ev	-0.962375
PM7_Electrophilicity_ev	3.5847853292635405
OPENEYE_Name	8-hydroxyquinoline-2-carboxamide
SMILES	c1cc2ccc(nc2c(c1)O)C(=O)N
Canonical_SMILES	NC(=O)c1ccc2c(n1)c(O)ccc2
InChI	1/C10H8N2O2/c11-10(14)7-5-4-6-2-1-3-8(13)9(6)12-7/h1-5,13H,(H2,11,14)/f/h11H2
InChI_3D	1S/C10H8N2O2/c11-10(14)7-5-4-6-2-1-3-8(13)9(6)12-7/h1-5,13H,(H2,11,14)
AuxInfo	1/1/N:1,2,4,3,5,6,9,8,7,10,12,11,14,13/F:m/rA:22nCCCCCCCCCCNNOOHHHHHHHH/rB:d1;;s1;d3;s2s3;d6;d4s7;s5;s9;s7d9;s10;d10;s8;s1;s2;s3;s4;s5;s12;s12;s14;/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;4.3588,2.4968,0;.8707,2.5185,0;-.4326,-.2506,0;.8712,-.9993,0;2.6011,-1.0053,0;-.4338,1.2576,0;3.9121,-.2597,0;5.2142,.4922,0;5.6512,1.2398,0;.4377,2.7685,0;
Duplicates	ChEBI191011
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191011.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191011.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191011.sdf