CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18356_t0 (6982)

Formula C₁₄H₈N₂O₈

MW 332.23

InChIKey QZMUBZJJJKIXKV-GYZVNBTLNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -6.23

logP 1.2219

PSA 181.04

MR 78.5236

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -256.22268

PM7_Total_Energy_ev -4561.91391

PM7_Electronic_Energy_ev -30352.96998

PM7_Dipole_Debye 4.1165

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.66

PM7_LUMO_Energy_ev -2.265

PM7_COSMO_Area_square_ang 297.32

PM7_COSMO_Volue_cubic_ang 326.08

PM7_Electron_Affinity_ev 2.265

PM7_Ionization_Energy_ev 8.66

PM7_Energy_Gap_ev 6.395

PM7_Global_Hardness_ev 3.1975

PM7_Global_Softness_ev 0.3127443315089914

PM7_Chemical_Potential_ev -5.4625

PM7_Electronigativity_ev 5.4625

PM7_Back_Donation_Energy_ev -0.799375

PM7_Electrophilicity_ev 4.665974394057858

OPENEYE_Name 4,5-dihydroxy-1~{H}-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid

SMILES c1c2c(c3c(cc(nc3c(c2O)O)C(=O)O)C(=O)O)[nH]c1C(=O)O

Canonical_SMILES OC(=O)c1cc(C(=O)O)c2c(n1)c(O)c(c1c2[nH]c(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/h1-2,15,17-18H,(H,19,20)(H,21,22)(H,23,24)/f/h19,21,23H

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/h1-2,15,17-18H,(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:2,1,5,3,10,11,4,7,6,8,9,12,13,14,16,15,20,21,22,17,23,18,24,19/rA:32nCCCCCCCCCCCCCCNNOOOOOOOOHHHHHHHH/rB:;s1;;d2s4;d4;d3s4;s3;s6d8;s2;d1;s5;s10;s11;s6d10;s7s11;d12;d13;d14;s8;s9;s12;s13;s14;s1;s2;s16;s20;s21;s22;s23;s24;/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;.8679,3.2634,0;-.8653,-.5012,0;4.3198,3.4643,0;.8679,-.4978,0;2.814,2.4976,0;1.7339,3.7634,0;-1.732,-.0025,0;5.3198,3.4611,0;4.341,-.4975,0;2.6037,-1.4989,0;.0019,3.7634,0;-.8639,-1.5012,0;3.8226,4.3319,0;4.7127,1.5719,0;-.4337,1.2543,0;2.4806,2.8702,0;4.7739,-.2474,0;3.0367,-1.749,0;.0019,4.2634,0;-1.2966,-1.7518,0;4.0739,4.7642,0;

Duplicates ChEBI18356_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18356_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18356_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18356_t0.sdf

Formula	C₁₄H₈N₂O₈
MW	332.23
InChIKey	QZMUBZJJJKIXKV-GYZVNBTLNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-6.23
logP	1.2219
PSA	181.04
MR	78.5236
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-256.22268
PM7_Total_Energy_ev	-4561.91391
PM7_Electronic_Energy_ev	-30352.96998
PM7_Dipole_Debye	4.1165
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.66
PM7_LUMO_Energy_ev	-2.265
PM7_COSMO_Area_square_ang	297.32
PM7_COSMO_Volue_cubic_ang	326.08
PM7_Electron_Affinity_ev	2.265
PM7_Ionization_Energy_ev	8.66
PM7_Energy_Gap_ev	6.395
PM7_Global_Hardness_ev	3.1975
PM7_Global_Softness_ev	0.3127443315089914
PM7_Chemical_Potential_ev	-5.4625
PM7_Electronigativity_ev	5.4625
PM7_Back_Donation_Energy_ev	-0.799375
PM7_Electrophilicity_ev	4.665974394057858
OPENEYE_Name	4,5-dihydroxy-1~{H}-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid
SMILES	c1c2c(c3c(cc(nc3c(c2O)O)C(=O)O)C(=O)O)[nH]c1C(=O)O
Canonical_SMILES	OC(=O)c1cc(C(=O)O)c2c(n1)c(O)c(c1c2[nH]c(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/h1-2,15,17-18H,(H,19,20)(H,21,22)(H,23,24)/f/h19,21,23H
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/h1-2,15,17-18H,(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:2,1,5,3,10,11,4,7,6,8,9,12,13,14,16,15,20,21,22,17,23,18,24,19/rA:32nCCCCCCCCCCCCCCNNOOOOOOOOHHHHHHHH/rB:;s1;;d2s4;d4;d3s4;s3;s6d8;s2;d1;s5;s10;s11;s6d10;s7s11;d12;d13;d14;s8;s9;s12;s13;s14;s1;s2;s16;s20;s21;s22;s23;s24;/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;.8679,3.2634,0;-.8653,-.5012,0;4.3198,3.4643,0;.8679,-.4978,0;2.814,2.4976,0;1.7339,3.7634,0;-1.732,-.0025,0;5.3198,3.4611,0;4.341,-.4975,0;2.6037,-1.4989,0;.0019,3.7634,0;-.8639,-1.5012,0;3.8226,4.3319,0;4.7127,1.5719,0;-.4337,1.2543,0;2.4806,2.8702,0;4.7739,-.2474,0;3.0367,-1.749,0;.0019,4.2634,0;-1.2966,-1.7518,0;4.0739,4.7642,0;
Duplicates	ChEBI18356_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18356_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18356_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18356_t0.sdf