CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102587_t1 (2733)

Formula C₁₁H₇N₂O₄

MW 231.19

InChIKey SDWOSDJGRLBAMJ-YOYJYPDPNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 25

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.48

logP 1.5035

PSA 99.26

MR 61.4227

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.30319

PM7_Total_Energy_ev -3000.49138

PM7_Electronic_Energy_ev -16909.7138

PM7_Dipole_Debye 17.67809

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.01

PM7_LUMO_Energy_ev 1.91

PM7_COSMO_Area_square_ang 235.24

PM7_COSMO_Volue_cubic_ang 247.45

PM7_Electron_Affinity_ev -1.91

PM7_Ionization_Energy_ev 5.01

PM7_Energy_Gap_ev 6.92

PM7_Global_Hardness_ev 3.46

PM7_Global_Softness_ev 0.28901734104046245

PM7_Chemical_Potential_ev -1.55

PM7_Electronigativity_ev 1.55

PM7_Back_Donation_Energy_ev -0.865

PM7_Electrophilicity_ev 0.3471820809248555

OPENEYE_Name 8-formamido-4-oxo-1~{H}-quinoline-3-carboxylate

SMILES c1cc2c(c(c1)NC=O)[nH]cc(c2=O)C(=O)[O-]

Canonical_SMILES O=CNc1cccc2c1[nH]cc(c2=O)C(=O)O

InChI 1/C11H8N2O4/c14-5-13-8-3-1-2-6-9(8)12-4-7(10(6)15)11(16)17/h1-5H,(H,12,15)(H,13,14)(H,16,17)/p-1/fC11H7N2O4/h12-13H/q-1

InChI_3D 1S/C11H8N2O4/c14-5-13-8-3-1-2-6-9(8)12-4-7(10(6)15)11(16)17/h1-5H,(H,12,15)(H,13,14)(H,16,17)

AuxInfo 1/1/N:1,2,3,4,10,5,6,8,7,9,11,12,13,14,16,15,17/E:(16,17)/F:m/E:m/rA:24nCCCCCCCCCCCNNOOOO-HHHHHHH/rB:d1;s1;;s2;d4;d5;d3s7;s5s6;;s6;s4s7;s8s10;d10;d11;d9;s11;s1;s2;s3;s4;s10;s12;s13;/rC:;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;1.7371,0,0;3.4805,-.0073,0;1.7414,1.0089,0;.8707,1.5185,0;2.6039,-.5053,0;.0047,3.0185,0;4.3437,-.5122,0;2.6125,1.5125,0;.8707,2.5185,0;-.8614,2.5185,0;4.3381,-1.5121,0;2.5983,-1.5053,0;5.2125,-.017,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;3.9191,1.2491,0;.0047,3.5185,0;2.614,2.0125,0;1.3037,2.7685,0;

Duplicates CHEMBL102587_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102587_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102587_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102587_t1.sdf

Formula	C₁₁H₇N₂O₄
MW	231.19
InChIKey	SDWOSDJGRLBAMJ-YOYJYPDPNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	25
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.48
logP	1.5035
PSA	99.26
MR	61.4227
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.30319
PM7_Total_Energy_ev	-3000.49138
PM7_Electronic_Energy_ev	-16909.7138
PM7_Dipole_Debye	17.67809
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.01
PM7_LUMO_Energy_ev	1.91
PM7_COSMO_Area_square_ang	235.24
PM7_COSMO_Volue_cubic_ang	247.45
PM7_Electron_Affinity_ev	-1.91
PM7_Ionization_Energy_ev	5.01
PM7_Energy_Gap_ev	6.92
PM7_Global_Hardness_ev	3.46
PM7_Global_Softness_ev	0.28901734104046245
PM7_Chemical_Potential_ev	-1.55
PM7_Electronigativity_ev	1.55
PM7_Back_Donation_Energy_ev	-0.865
PM7_Electrophilicity_ev	0.3471820809248555
OPENEYE_Name	8-formamido-4-oxo-1~{H}-quinoline-3-carboxylate
SMILES	c1cc2c(c(c1)NC=O)[nH]cc(c2=O)C(=O)[O-]
Canonical_SMILES	O=CNc1cccc2c1[nH]cc(c2=O)C(=O)O
InChI	1/C11H8N2O4/c14-5-13-8-3-1-2-6-9(8)12-4-7(10(6)15)11(16)17/h1-5H,(H,12,15)(H,13,14)(H,16,17)/p-1/fC11H7N2O4/h12-13H/q-1
InChI_3D	1S/C11H8N2O4/c14-5-13-8-3-1-2-6-9(8)12-4-7(10(6)15)11(16)17/h1-5H,(H,12,15)(H,13,14)(H,16,17)
AuxInfo	1/1/N:1,2,3,4,10,5,6,8,7,9,11,12,13,14,16,15,17/E:(16,17)/F:m/E:m/rA:24nCCCCCCCCCCCNNOOOO-HHHHHHH/rB:d1;s1;;s2;d4;d5;d3s7;s5s6;;s6;s4s7;s8s10;d10;d11;d9;s11;s1;s2;s3;s4;s10;s12;s13;/rC:;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;1.7371,0,0;3.4805,-.0073,0;1.7414,1.0089,0;.8707,1.5185,0;2.6039,-.5053,0;.0047,3.0185,0;4.3437,-.5122,0;2.6125,1.5125,0;.8707,2.5185,0;-.8614,2.5185,0;4.3381,-1.5121,0;2.5983,-1.5053,0;5.2125,-.017,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;3.9191,1.2491,0;.0047,3.5185,0;2.614,2.0125,0;1.3037,2.7685,0;
Duplicates	CHEMBL102587_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102587_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102587_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102587_t1.sdf