CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31915_t0 (9897)

Formula C₂₀H₁₄O₈

MW 382.33

InChIKey WTOVDVFGOSWBFR-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 8

Unbranched_Chain 1

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 0.23

logP 1.6621

PSA 146.04

MR 95.3483

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -283.68464

PM7_Total_Energy_ev -5008.28599

PM7_Electronic_Energy_ev -37705.61737

PM7_Dipole_Debye 2.25817

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.934

PM7_LUMO_Energy_ev -2.36

PM7_COSMO_Area_square_ang 354.93

PM7_COSMO_Volue_cubic_ang 408.97

PM7_Electron_Affinity_ev 2.36

PM7_Ionization_Energy_ev 9.934

PM7_Energy_Gap_ev 7.574

PM7_Global_Hardness_ev 3.787

PM7_Global_Softness_ev 0.2640612622128334

PM7_Chemical_Potential_ev -6.147

PM7_Electronigativity_ev 6.147

PM7_Back_Donation_Energy_ev -0.94675

PM7_Electrophilicity_ev 4.988857803010299

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

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

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

InChI 1/C20H14O8/c1-8(21)5-13(23)15-9(7-14(24)25)6-11-17(19(15)27)20(28)16-10(18(11)26)3-2-4-12(16)22/h2-4,6,22,27H,5,7H2,1H3,(H,24,25)/f/h24H

InChI_3D 1S/C20H14O8/c1-8(21)5-13(23)15-9(7-14(24)25)6-11-17(19(15)27)20(28)16-10(18(11)26)3-2-4-12(16)22/h2-4,6,22,27H,5,7H2,1H3,(H,24,25)

AuxInfo 1/1/N:18,1,2,3,20,4,19,16,10,5,6,11,15,17,9,7,8,13,12,14,24,26,23,25,28,21,27,22/E:(24,25)/F:18,1,2,3,20,4,19,16,10,5,6,11,15,17,9,7,8,13,12,14,24,26,23,28,25,21,27,22/rA:42nCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;d5;s6;;s4d9;d3s7;d8s9;s5s6;s7s8;s9;;;s16;s10s17;s15s16;d13;d14;d15;d16;d17;s11;s12;s17;s1;s2;s3;s4;s18;s18;s18;s19;s19;s20;s20;s26;s27;s28;/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;6.9449,-3.0014,0;6.0817,1.5078,0;6.0803,-1.5006,0;2.5985,2.5123,0;2.6028,-1.4989,0;6.9479,-.0014,0;5.2128,-2.9997,0;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;7.1953,-2.5687,0;6.6944,-3.4342,0;7.3776,-3.2518,0;5.832,1.941,0;6.3315,1.0747,0;5.5803,-1.5001,0;6.5803,-1.5011,0;1.3005,-1.7479,0;3.9079,-1.7509,0;7.3819,3.257,0;

Duplicates ChEBI31915_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31915_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31915_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31915_t0.sdf

Formula	C₂₀H₁₄O₈
MW	382.33
InChIKey	WTOVDVFGOSWBFR-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	8
Unbranched_Chain	1
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	0.23
logP	1.6621
PSA	146.04
MR	95.3483
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-283.68464
PM7_Total_Energy_ev	-5008.28599
PM7_Electronic_Energy_ev	-37705.61737
PM7_Dipole_Debye	2.25817
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.934
PM7_LUMO_Energy_ev	-2.36
PM7_COSMO_Area_square_ang	354.93
PM7_COSMO_Volue_cubic_ang	408.97
PM7_Electron_Affinity_ev	2.36
PM7_Ionization_Energy_ev	9.934
PM7_Energy_Gap_ev	7.574
PM7_Global_Hardness_ev	3.787
PM7_Global_Softness_ev	0.2640612622128334
PM7_Chemical_Potential_ev	-6.147
PM7_Electronigativity_ev	6.147
PM7_Back_Donation_Energy_ev	-0.94675
PM7_Electrophilicity_ev	4.988857803010299
OPENEYE_Name	2-[4,5-dihydroxy-9,10-dioxo-3-(3-oxobutanoyl)-2-anthryl]acetic acid
SMILES	c1cc2c(c(c1)O)C(=O)c3c(cc(c(c3O)C(=O)CC(=O)C)CC(=O)O)C2=O
Canonical_SMILES	CC(=O)CC(=O)c1c(CC(=O)O)cc2c(c1O)C(=O)c1c(C2=O)cccc1O
InChI	1/C20H14O8/c1-8(21)5-13(23)15-9(7-14(24)25)6-11-17(19(15)27)20(28)16-10(18(11)26)3-2-4-12(16)22/h2-4,6,22,27H,5,7H2,1H3,(H,24,25)/f/h24H
InChI_3D	1S/C20H14O8/c1-8(21)5-13(23)15-9(7-14(24)25)6-11-17(19(15)27)20(28)16-10(18(11)26)3-2-4-12(16)22/h2-4,6,22,27H,5,7H2,1H3,(H,24,25)
AuxInfo	1/1/N:18,1,2,3,20,4,19,16,10,5,6,11,15,17,9,7,8,13,12,14,24,26,23,25,28,21,27,22/E:(24,25)/F:18,1,2,3,20,4,19,16,10,5,6,11,15,17,9,7,8,13,12,14,24,26,23,28,25,21,27,22/rA:42nCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;d5;s6;;s4d9;d3s7;d8s9;s5s6;s7s8;s9;;;s16;s10s17;s15s16;d13;d14;d15;d16;d17;s11;s12;s17;s1;s2;s3;s4;s18;s18;s18;s19;s19;s20;s20;s26;s27;s28;/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;6.9449,-3.0014,0;6.0817,1.5078,0;6.0803,-1.5006,0;2.5985,2.5123,0;2.6028,-1.4989,0;6.9479,-.0014,0;5.2128,-2.9997,0;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;7.1953,-2.5687,0;6.6944,-3.4342,0;7.3776,-3.2518,0;5.832,1.941,0;6.3315,1.0747,0;5.5803,-1.5001,0;6.5803,-1.5011,0;1.3005,-1.7479,0;3.9079,-1.7509,0;7.3819,3.257,0;
Duplicates	ChEBI31915_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31915_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31915_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31915_t0.sdf