CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31178_t0 (9174)

Formula C₂₁H₁₆O₈

MW 396.35

InChIKey OSKHFTHBEFJNCM-LNNLXFCONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 8

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.59

logP 2.0522

PSA 146.04

MR 100.155

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -289.43476

PM7_Total_Energy_ev -5158.20642

PM7_Electronic_Energy_ev -40396.69891

PM7_Dipole_Debye 3.17552

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.932

PM7_LUMO_Energy_ev -2.345

PM7_COSMO_Area_square_ang 359.16

PM7_COSMO_Volue_cubic_ang 422.8

PM7_Electron_Affinity_ev 2.345

PM7_Ionization_Energy_ev 9.932

PM7_Energy_Gap_ev 7.587

PM7_Global_Hardness_ev 3.7935

PM7_Global_Softness_ev 0.26360880453407143

PM7_Chemical_Potential_ev -6.1385

PM7_Electronigativity_ev 6.1385

PM7_Back_Donation_Energy_ev -0.948375

PM7_Electrophilicity_ev 4.966545703176486

OPENEYE_Name 2-[4,5-dihydroxy-9,10-dioxo-3-(3-oxopentanoyl)-2-anthryl]acetic acid

SMILES c1cc2c(c(c1)O)C(=O)c3c(cc(c(c3O)C(=O)CC(=O)CC)CC(=O)O)C2=O

Canonical_SMILES CCC(=O)CC(=O)c1c(CC(=O)O)cc2c(c1O)C(=O)c1c(C2=O)cccc1O

InChI 1/C21H16O8/c1-2-10(22)8-14(24)16-9(7-15(25)26)6-12-18(20(16)28)21(29)17-11(19(12)27)4-3-5-13(17)23/h3-6,23,28H,2,7-8H2,1H3,(H,25,26)/f/h25H

InChI_3D 1S/C21H16O8/c1-2-10(22)8-14(24)16-9(7-15(25)26)6-12-18(20(16)28)21(29)17-11(19(12)27)4-3-5-13(17)23/h3-6,23,28H,2,7-8H2,1H3,(H,25,26)

AuxInfo 1/1/N:18,21,1,2,3,4,19,20,10,16,5,6,11,15,17,9,7,8,13,12,14,25,27,24,26,29,22,28,23/E:(25,26)/F:18,21,1,2,3,4,19,20,10,16,5,6,11,15,17,9,7,8,13,12,14,25,27,24,29,26,22,28,23/rA:45nCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;d5;s6;;s4d9;d3s7;d8s9;s5s6;s7s8;s9;;;;s10s17;s15s16;s16s18;d13;d14;d15;d16;d17;s11;s12;s17;s1;s2;s3;s4;s18;s18;s18;s19;s19;s20;s20;s21;s21;s27;s28;s29;/rC:0,1.0056,0;.8679,1.5134,0;;4.3415,1.5149,0;1.7358,1.0056,0;3.4735,1.0078,0;1.7371,0,0;3.4738,-.0003,0;5.2158,.0003,0;5.2154,1.0084,0;.8679,-.4978,0;4.3422,-.5013,0;2.6012,1.5123,0;2.6038,-.4989,0;6.0813,-.5006,0;6.0793,-2.5006,0;6.9481,2.0073,0;4.3463,-3.4988,0;6.0817,1.5078,0;6.0803,-1.5006,0;5.2128,-2.9997,0;2.5985,2.5123,0;2.6028,-1.4989,0;6.9479,-.0014,0;6.9449,-3.0014,0;7.8138,1.5067,0;.8676,-1.4978,0;4.3412,-1.5013,0;6.9487,3.0073,0;-.4337,1.2543,0;.8679,2.0134,0;-.4327,-.2506,0;4.3406,2.0149,0;4.0967,-3.0656,0;4.5959,-3.9321,0;3.913,-3.7484,0;5.832,1.941,0;6.3315,1.0747,0;5.5803,-1.5001,0;6.5803,-1.5011,0;5.4624,-3.433,0;4.9633,-2.5664,0;1.3005,-1.7479,0;3.9079,-1.7509,0;7.3819,3.257,0;

Duplicates ChEBI31178_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31178_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31178_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31178_t0.sdf

Formula	C₂₁H₁₆O₈
MW	396.35
InChIKey	OSKHFTHBEFJNCM-LNNLXFCONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	8
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.59
logP	2.0522
PSA	146.04
MR	100.155
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-289.43476
PM7_Total_Energy_ev	-5158.20642
PM7_Electronic_Energy_ev	-40396.69891
PM7_Dipole_Debye	3.17552
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.932
PM7_LUMO_Energy_ev	-2.345
PM7_COSMO_Area_square_ang	359.16
PM7_COSMO_Volue_cubic_ang	422.8
PM7_Electron_Affinity_ev	2.345
PM7_Ionization_Energy_ev	9.932
PM7_Energy_Gap_ev	7.587
PM7_Global_Hardness_ev	3.7935
PM7_Global_Softness_ev	0.26360880453407143
PM7_Chemical_Potential_ev	-6.1385
PM7_Electronigativity_ev	6.1385
PM7_Back_Donation_Energy_ev	-0.948375
PM7_Electrophilicity_ev	4.966545703176486
OPENEYE_Name	2-[4,5-dihydroxy-9,10-dioxo-3-(3-oxopentanoyl)-2-anthryl]acetic acid
SMILES	c1cc2c(c(c1)O)C(=O)c3c(cc(c(c3O)C(=O)CC(=O)CC)CC(=O)O)C2=O
Canonical_SMILES	CCC(=O)CC(=O)c1c(CC(=O)O)cc2c(c1O)C(=O)c1c(C2=O)cccc1O
InChI	1/C21H16O8/c1-2-10(22)8-14(24)16-9(7-15(25)26)6-12-18(20(16)28)21(29)17-11(19(12)27)4-3-5-13(17)23/h3-6,23,28H,2,7-8H2,1H3,(H,25,26)/f/h25H
InChI_3D	1S/C21H16O8/c1-2-10(22)8-14(24)16-9(7-15(25)26)6-12-18(20(16)28)21(29)17-11(19(12)27)4-3-5-13(17)23/h3-6,23,28H,2,7-8H2,1H3,(H,25,26)
AuxInfo	1/1/N:18,21,1,2,3,4,19,20,10,16,5,6,11,15,17,9,7,8,13,12,14,25,27,24,26,29,22,28,23/E:(25,26)/F:18,21,1,2,3,4,19,20,10,16,5,6,11,15,17,9,7,8,13,12,14,25,27,24,29,26,22,28,23/rA:45nCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;d5;s6;;s4d9;d3s7;d8s9;s5s6;s7s8;s9;;;;s10s17;s15s16;s16s18;d13;d14;d15;d16;d17;s11;s12;s17;s1;s2;s3;s4;s18;s18;s18;s19;s19;s20;s20;s21;s21;s27;s28;s29;/rC:0,1.0056,0;.8679,1.5134,0;;4.3415,1.5149,0;1.7358,1.0056,0;3.4735,1.0078,0;1.7371,0,0;3.4738,-.0003,0;5.2158,.0003,0;5.2154,1.0084,0;.8679,-.4978,0;4.3422,-.5013,0;2.6012,1.5123,0;2.6038,-.4989,0;6.0813,-.5006,0;6.0793,-2.5006,0;6.9481,2.0073,0;4.3463,-3.4988,0;6.0817,1.5078,0;6.0803,-1.5006,0;5.2128,-2.9997,0;2.5985,2.5123,0;2.6028,-1.4989,0;6.9479,-.0014,0;6.9449,-3.0014,0;7.8138,1.5067,0;.8676,-1.4978,0;4.3412,-1.5013,0;6.9487,3.0073,0;-.4337,1.2543,0;.8679,2.0134,0;-.4327,-.2506,0;4.3406,2.0149,0;4.0967,-3.0656,0;4.5959,-3.9321,0;3.913,-3.7484,0;5.832,1.941,0;6.3315,1.0747,0;5.5803,-1.5001,0;6.5803,-1.5011,0;5.4624,-3.433,0;4.9633,-2.5664,0;1.3005,-1.7479,0;3.9079,-1.7509,0;7.3819,3.257,0;
Duplicates	ChEBI31178_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31178_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31178_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31178_t0.sdf