CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103844_t1 (3957)

Formula C₁₁H₇N₂O₄

MW 231.19

InChIKey RFORNDCALMMEEA-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 -1.88

logP 1.5035

PSA 99.26

MR 61.4227

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.10658

PM7_Total_Energy_ev -3001.34338

PM7_Electronic_Energy_ev -16960.48793

PM7_Dipole_Debye 11.1346

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.646

PM7_LUMO_Energy_ev 1.998

PM7_COSMO_Area_square_ang 235.68

PM7_COSMO_Volue_cubic_ang 246.58

PM7_Electron_Affinity_ev -1.998

PM7_Ionization_Energy_ev 5.646

PM7_Energy_Gap_ev 7.644

PM7_Global_Hardness_ev 3.822

PM7_Global_Softness_ev 0.2616431187859759

PM7_Chemical_Potential_ev -1.824

PM7_Electronigativity_ev 1.824

PM7_Back_Donation_Energy_ev -0.9555

PM7_Electrophilicity_ev 0.4352401883830455

OPENEYE_Name 8-formamido-4-oxo-1~{H}-quinoline-2-carboxylate

SMILES c1cc2c(c(c1)NC=O)[nH]c(cc2=O)C(=O)[O-]

Canonical_SMILES O=CNc1cccc2c1[nH]c(cc2=O)C(=O)O

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

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

AuxInfo 1/1/N:1,2,3,4,10,5,7,9,8,6,11,13,12,14,16,15,17/E:(16,17)/F:m/E:m/rA:24nCCCCCCCCCCCNNOOOO-HHHHHHH/rB:d1;s1;;s2;d5;d3s6;s4s5;d4;;s9;s6s9;s7s10;d10;d11;d8;s11;s1;s2;s3;s4;s10;s12;s13;/rC:;.8707,-.4993,0;0,1.0089,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;2.6039,-.5053,0;3.4848,1.0014,0;.0047,3.0185,0;4.3535,1.4968,0;2.6125,1.5125,0;.8707,2.5185,0;-.8614,2.5185,0;5.2168,.9922,0;2.5983,-1.5053,0;4.3588,2.4968,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;3.9121,-.2597,0;.0047,3.5185,0;2.614,2.0125,0;1.3037,2.7685,0;

Duplicates CHEMBL103844_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103844_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103844_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103844_t1.sdf

Formula	C₁₁H₇N₂O₄
MW	231.19
InChIKey	RFORNDCALMMEEA-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	-1.88
logP	1.5035
PSA	99.26
MR	61.4227
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.10658
PM7_Total_Energy_ev	-3001.34338
PM7_Electronic_Energy_ev	-16960.48793
PM7_Dipole_Debye	11.1346
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.646
PM7_LUMO_Energy_ev	1.998
PM7_COSMO_Area_square_ang	235.68
PM7_COSMO_Volue_cubic_ang	246.58
PM7_Electron_Affinity_ev	-1.998
PM7_Ionization_Energy_ev	5.646
PM7_Energy_Gap_ev	7.644
PM7_Global_Hardness_ev	3.822
PM7_Global_Softness_ev	0.2616431187859759
PM7_Chemical_Potential_ev	-1.824
PM7_Electronigativity_ev	1.824
PM7_Back_Donation_Energy_ev	-0.9555
PM7_Electrophilicity_ev	0.4352401883830455
OPENEYE_Name	8-formamido-4-oxo-1~{H}-quinoline-2-carboxylate
SMILES	c1cc2c(c(c1)NC=O)[nH]c(cc2=O)C(=O)[O-]
Canonical_SMILES	O=CNc1cccc2c1[nH]c(cc2=O)C(=O)O
InChI	1/C11H8N2O4/c14-5-12-7-3-1-2-6-9(15)4-8(11(16)17)13-10(6)7/h1-5H,(H,12,14)(H,13,15)(H,16,17)/p-1/fC11H7N2O4/h12-13H/q-1
InChI_3D	1S/C11H8N2O4/c14-5-12-7-3-1-2-6-9(15)4-8(11(16)17)13-10(6)7/h1-5H,(H,12,14)(H,13,15)(H,16,17)
AuxInfo	1/1/N:1,2,3,4,10,5,7,9,8,6,11,13,12,14,16,15,17/E:(16,17)/F:m/E:m/rA:24nCCCCCCCCCCCNNOOOO-HHHHHHH/rB:d1;s1;;s2;d5;d3s6;s4s5;d4;;s9;s6s9;s7s10;d10;d11;d8;s11;s1;s2;s3;s4;s10;s12;s13;/rC:;.8707,-.4993,0;0,1.0089,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;2.6039,-.5053,0;3.4848,1.0014,0;.0047,3.0185,0;4.3535,1.4968,0;2.6125,1.5125,0;.8707,2.5185,0;-.8614,2.5185,0;5.2168,.9922,0;2.5983,-1.5053,0;4.3588,2.4968,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;3.9121,-.2597,0;.0047,3.5185,0;2.614,2.0125,0;1.3037,2.7685,0;
Duplicates	CHEMBL103844_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103844_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103844_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103844_t1.sdf