CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18356_t1 (6983)

Formula C₁₄H₅N₂O₈

MW 329.2

InChIKey QKZCLDGSTDNTDJ-CEPTVOFINA-K

Entry_Date 2023-11-01

Net_Charge -3

Number_Atoms 32

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -4.1

logP 1.2219

PSA 181.04

MR 78.5236

ABS 0.11

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.35368

PM7_Total_Energy_ev -4519.07113

PM7_Electronic_Energy_ev -28803.68525

PM7_Dipole_Debye 18.63372

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -0.126

PM7_LUMO_Energy_ev 7.063

PM7_COSMO_Area_square_ang 299.08

PM7_COSMO_Volue_cubic_ang 327.72

PM7_Electron_Affinity_ev -7.063

PM7_Ionization_Energy_ev 0.126

PM7_Energy_Gap_ev 7.189

PM7_Global_Hardness_ev 3.5945

PM7_Global_Softness_ev 0.2782028098483795

PM7_Chemical_Potential_ev 3.4685

PM7_Electronigativity_ev -3.4685

PM7_Back_Donation_Energy_ev -0.898625

PM7_Electrophilicity_ev 1.6734583739045765

OPENEYE_Name 4,5-dihydroxy-6~{H}-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate

SMILES c1c2c(c3c(cc([nH]c3c(c2O)O)C(=O)[O-])C(=O)[O-])nc1C(=O)[O-]

Canonical_SMILES OC(=O)c1cc(C(=O)O)c2c([nH]1)c(O)c(c1c2nc(c1)C(=O)O)O

InChI 1/C14H8N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,16-18H,(H,19,20)(H,21,22)(H,23,24)/p-3/fC14H5N2O8/q-3

InChI_3D 1S/C14H8N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,16-18H,(H,19,20)(H,21,22)(H,23,24)

AuxInfo 1/1/N:2,1,5,3,10,11,4,7,6,8,9,12,13,14,16,15,20,21,17,22,18,23,19,24/E:(19,20)(21,22)(23,24)/F:m/E:m/rA:29nCCCCCCCCCCCCCCNNOOOOOO-O-O-HHHHH/rB:;s1;;s2d4;s4;s3s4;d3;d6s8;d2;d1;s5;s10;s11;s6s10;d7s11;d12;d13;d14;s8;s9;s12;s13;s14;s1;s2;s15;s20;s21;/rC:4.224,1.6775,0;0,1.0056,0;3.4726,1.0054,0;1.7358,1.0056,0;.8679,1.5134,0;1.7371,0,0;2.6012,1.5124,0;3.4748,.0022,0;2.6038,-.4989,0;;3.817,2.5999,0;.8679,2.5134,0;-.8653,-.5012,0;4.3198,3.4643,0;.8679,-.4978,0;2.814,2.4976,0;1.7339,3.0134,0;-1.732,-.0025,0;5.3198,3.4611,0;4.341,-.4975,0;2.6037,-1.4989,0;.0019,3.0134,0;-.8639,-1.5012,0;3.8226,4.3319,0;4.7127,1.5719,0;-.4337,1.2543,0;.8677,-.9978,0;4.7739,-.2474,0;3.0367,-1.749,0;

Duplicates ChEBI18356_t1;ChEBI58459_t1;ChEBI77660_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18356_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18356_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18356_t1.sdf

Formula	C₁₄H₅N₂O₈
MW	329.2
InChIKey	QKZCLDGSTDNTDJ-CEPTVOFINA-K
Entry_Date	2023-11-01
Net_Charge	-3
Number_Atoms	32
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-4.1
logP	1.2219
PSA	181.04
MR	78.5236
ABS	0.11
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.35368
PM7_Total_Energy_ev	-4519.07113
PM7_Electronic_Energy_ev	-28803.68525
PM7_Dipole_Debye	18.63372
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-0.126
PM7_LUMO_Energy_ev	7.063
PM7_COSMO_Area_square_ang	299.08
PM7_COSMO_Volue_cubic_ang	327.72
PM7_Electron_Affinity_ev	-7.063
PM7_Ionization_Energy_ev	0.126
PM7_Energy_Gap_ev	7.189
PM7_Global_Hardness_ev	3.5945
PM7_Global_Softness_ev	0.2782028098483795
PM7_Chemical_Potential_ev	3.4685
PM7_Electronigativity_ev	-3.4685
PM7_Back_Donation_Energy_ev	-0.898625
PM7_Electrophilicity_ev	1.6734583739045765
OPENEYE_Name	4,5-dihydroxy-6~{H}-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate
SMILES	c1c2c(c3c(cc([nH]c3c(c2O)O)C(=O)[O-])C(=O)[O-])nc1C(=O)[O-]
Canonical_SMILES	OC(=O)c1cc(C(=O)O)c2c([nH]1)c(O)c(c1c2nc(c1)C(=O)O)O
InChI	1/C14H8N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,16-18H,(H,19,20)(H,21,22)(H,23,24)/p-3/fC14H5N2O8/q-3
InChI_3D	1S/C14H8N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,16-18H,(H,19,20)(H,21,22)(H,23,24)
AuxInfo	1/1/N:2,1,5,3,10,11,4,7,6,8,9,12,13,14,16,15,20,21,17,22,18,23,19,24/E:(19,20)(21,22)(23,24)/F:m/E:m/rA:29nCCCCCCCCCCCCCCNNOOOOOO-O-O-HHHHH/rB:;s1;;s2d4;s4;s3s4;d3;d6s8;d2;d1;s5;s10;s11;s6s10;d7s11;d12;d13;d14;s8;s9;s12;s13;s14;s1;s2;s15;s20;s21;/rC:4.224,1.6775,0;0,1.0056,0;3.4726,1.0054,0;1.7358,1.0056,0;.8679,1.5134,0;1.7371,0,0;2.6012,1.5124,0;3.4748,.0022,0;2.6038,-.4989,0;;3.817,2.5999,0;.8679,2.5134,0;-.8653,-.5012,0;4.3198,3.4643,0;.8679,-.4978,0;2.814,2.4976,0;1.7339,3.0134,0;-1.732,-.0025,0;5.3198,3.4611,0;4.341,-.4975,0;2.6037,-1.4989,0;.0019,3.0134,0;-.8639,-1.5012,0;3.8226,4.3319,0;4.7127,1.5719,0;-.4337,1.2543,0;.8677,-.9978,0;4.7739,-.2474,0;3.0367,-1.749,0;
Duplicates	ChEBI18356_t1;ChEBI58459_t1;ChEBI77660_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18356_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18356_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18356_t1.sdf