CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03205 (3478)

Formula C₁₄H₆N₂O₈

MW 330.21

InChIKey MMXZSJMASHPLLR-GYZVNBTLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 9

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -6.59

logP 0.5503

PSA 174.72

MR 73.5626

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -231.86164

PM7_Total_Energy_ev -4534.28651

PM7_Electronic_Energy_ev -29476.46776

PM7_Dipole_Debye 6.9011

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.21

PM7_LUMO_Energy_ev -2.565

PM7_COSMO_Area_square_ang 294.16

PM7_COSMO_Volue_cubic_ang 322.37

PM7_Electron_Affinity_ev 2.565

PM7_Ionization_Energy_ev 10.21

PM7_Energy_Gap_ev 7.645

PM7_Global_Hardness_ev 3.8225

PM7_Global_Softness_ev 0.2616088947024199

PM7_Chemical_Potential_ev -6.3875

PM7_Electronigativity_ev 6.3875

PM7_Back_Donation_Energy_ev -0.955625

PM7_Electrophilicity_ev 5.336841890124264

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

SMILES c1c2c([nH]c1C(=O)O)-c3c(cc(nc3C(=O)C2=O)C(=O)O)C(=O)O

Canonical_SMILES OC(=O)c1cc(nc2c1c1[nH]c(cc1C(=O)C2=O)C(=O)O)C(=O)O

InChI 1/C14H6N2O8/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/h1-2,15H,(H,19,20)(H,21,22)(H,23,24)/f/h19,21,23H

InChI_3D 1S/C14H6N2O8/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/h1-2,15H,(H,19,20)(H,21,22)(H,23,24)

AuxInfo 1/1/N:2,1,5,4,8,9,3,6,7,10,11,12,13,14,16,15,17,18,19,22,20,23,21,24/E:(19,20)(21,22)(23,24)/F:2,1,5,4,8,9,3,6,7,10,11,12,13,14,16,15,17,18,22,19,23,20,24,21/rA:30nCCCCCCCCCCCCCCNNOOOOOOOOHHHHHH/rB:;;s1;d2s3;s3d4;d3;s2;d1;s4;s7s10;s5;s8;s9;s7d8;s6s9;d10;d11;d12;d13;d14;s12;s13;s14;s1;s2;s16;s22;s23;s24;/rC:4.224,1.6775,0;0,1.0056,0;1.7358,1.0056,0;3.4726,1.0054,0;.8679,1.5134,0;2.6012,1.5124,0;1.7371,0,0;;3.817,2.5999,0;3.4748,.0022,0;2.6038,-.4989,0;.8679,3.2634,0;-.8653,-.5012,0;4.3198,3.4643,0;.8679,-.4978,0;2.814,2.4976,0;4.341,-.4975,0;2.6037,-1.4989,0;1.7339,3.7634,0;-1.732,-.0025,0;5.3198,3.4611,0;.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;.0019,4.2634,0;-1.2966,-1.7518,0;4.0739,4.7642,0;

Duplicates DB03205

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03205.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03205.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03205.sdf

Formula	C₁₄H₆N₂O₈
MW	330.21
InChIKey	MMXZSJMASHPLLR-GYZVNBTLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	9
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-6.59
logP	0.5503
PSA	174.72
MR	73.5626
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-231.86164
PM7_Total_Energy_ev	-4534.28651
PM7_Electronic_Energy_ev	-29476.46776
PM7_Dipole_Debye	6.9011
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.21
PM7_LUMO_Energy_ev	-2.565
PM7_COSMO_Area_square_ang	294.16
PM7_COSMO_Volue_cubic_ang	322.37
PM7_Electron_Affinity_ev	2.565
PM7_Ionization_Energy_ev	10.21
PM7_Energy_Gap_ev	7.645
PM7_Global_Hardness_ev	3.8225
PM7_Global_Softness_ev	0.2616088947024199
PM7_Chemical_Potential_ev	-6.3875
PM7_Electronigativity_ev	6.3875
PM7_Back_Donation_Energy_ev	-0.955625
PM7_Electrophilicity_ev	5.336841890124264
OPENEYE_Name	4,5-dioxo-1~{H}-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid
SMILES	c1c2c([nH]c1C(=O)O)-c3c(cc(nc3C(=O)C2=O)C(=O)O)C(=O)O
Canonical_SMILES	OC(=O)c1cc(nc2c1c1[nH]c(cc1C(=O)C2=O)C(=O)O)C(=O)O
InChI	1/C14H6N2O8/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/h1-2,15H,(H,19,20)(H,21,22)(H,23,24)/f/h19,21,23H
InChI_3D	1S/C14H6N2O8/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/h1-2,15H,(H,19,20)(H,21,22)(H,23,24)
AuxInfo	1/1/N:2,1,5,4,8,9,3,6,7,10,11,12,13,14,16,15,17,18,19,22,20,23,21,24/E:(19,20)(21,22)(23,24)/F:2,1,5,4,8,9,3,6,7,10,11,12,13,14,16,15,17,18,22,19,23,20,24,21/rA:30nCCCCCCCCCCCCCCNNOOOOOOOOHHHHHH/rB:;;s1;d2s3;s3d4;d3;s2;d1;s4;s7s10;s5;s8;s9;s7d8;s6s9;d10;d11;d12;d13;d14;s12;s13;s14;s1;s2;s16;s22;s23;s24;/rC:4.224,1.6775,0;0,1.0056,0;1.7358,1.0056,0;3.4726,1.0054,0;.8679,1.5134,0;2.6012,1.5124,0;1.7371,0,0;;3.817,2.5999,0;3.4748,.0022,0;2.6038,-.4989,0;.8679,3.2634,0;-.8653,-.5012,0;4.3198,3.4643,0;.8679,-.4978,0;2.814,2.4976,0;4.341,-.4975,0;2.6037,-1.4989,0;1.7339,3.7634,0;-1.732,-.0025,0;5.3198,3.4611,0;.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;.0019,4.2634,0;-1.2966,-1.7518,0;4.0739,4.7642,0;
Duplicates	DB03205
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03205.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03205.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03205.sdf