CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32207_t0 (10127)

Formula C₂₀H₁₆O₈

MW 384.34

InChIKey OVIPDYYHLHEFDF-LNNLXFCONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.45

logP 2.5148

PSA 152.36

MR 98.6396

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -305.36357

PM7_Total_Energy_ev -5035.83559

PM7_Electronic_Energy_ev -38228.4101

PM7_Dipole_Debye 5.09297

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.705

PM7_LUMO_Energy_ev -1.315

PM7_COSMO_Area_square_ang 358.18

PM7_COSMO_Volue_cubic_ang 417.46

PM7_Electron_Affinity_ev 1.315

PM7_Ionization_Energy_ev 9.705

PM7_Energy_Gap_ev 8.39

PM7_Global_Hardness_ev 4.195

PM7_Global_Softness_ev 0.23837902264600716

PM7_Chemical_Potential_ev -5.51

PM7_Electronigativity_ev 5.51

PM7_Back_Donation_Energy_ev -1.04875

PM7_Electrophilicity_ev 3.6186054827175207

OPENEYE_Name (~{E})-4-(3-acetyl-4,5,7-trihydroxy-10-oxo-9~{H}-anthracen-2-yl)-3-hydroxy-but-3-enoic acid

SMILES c1c(c(c(c2c1Cc3cc(cc(c3C2=O)O)O)O)C(=O)C)C=C(CC(=O)O)O

Canonical_SMILES OC(=O)C/C(=Cc1cc2Cc3cc(O)cc(c3C(=O)c2c(c1C(=O)C)O)O)/O

InChI 1/C20H16O8/c1-8(21)16-10(4-13(23)7-15(25)26)2-9-3-11-5-12(22)6-14(24)17(11)20(28)18(9)19(16)27/h2,4-6,22-24,27H,3,7H2,1H3,(H,25,26)/f/h25H

InChI_3D 1S/C20H16O8/c1-8(21)16-10(4-13(23)7-15(25)26)2-9-3-11-5-12(22)6-14(24)17(11)20(28)18(9)19(16)27/h2,4-6,22-24,27H,3,7H2,1H3,(H,25,26)/b13-4+

AuxInfo 1/1/N:19,1,18,14,2,3,20,15,8,6,9,10,16,11,17,7,5,4,12,13,22,24,27,25,23,28,26,21/E:(25,26)/F:19,1,18,14,2,3,20,15,8,6,9,10,16,11,17,7,5,4,12,13,22,24,27,25,28,23,26,21/rA:44nCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHH/rB:;;;;d1;s6;s1d4;d2s5;s2d3;s3d5;s4d7;s4s5;s6;s7;w14;;s8s9;s15;s16s17;d13;d15;d17;s10;s11;s12;s16;s17;s1;s2;s3;s14;s18;s18;s19;s19;s19;s20;s20;s24;s25;s26;s27;s28;/rC:.8679,1.5134,0;4.3415,1.5149,0;5.2158,.0003,0;1.7371,0,0;3.4738,-.0003,0;0,1.0056,0;;1.7358,1.0056,0;3.4735,1.0078,0;5.2154,1.0084,0;4.3422,-.5013,0;.8679,-.4978,0;2.6038,-.4989,0;-.8675,1.5031,0;-1.5143,-.8772,0;-.8704,2.5031,0;-2.6053,3.4981,0;2.6012,1.5123,0;-1.5129,-1.8772,0;-1.7378,3.0006,0;2.6028,-1.4989,0;-2.381,-.3784,0;-2.6082,4.4981,0;6.0817,1.5078,0;4.3412,-1.5013,0;.8676,-1.4978,0;-.0058,3.0056,0;-3.4699,2.9956,0;.8679,2.0134,0;4.3406,2.0149,0;5.6486,-.2501,0;-1.2998,1.2518,0;2.2783,1.8941,0;2.922,1.8958,0;-1.0129,-1.8764,0;-2.0129,-1.8779,0;-1.5122,-2.3772,0;-1.9866,2.5668,0;-1.4891,3.4343,0;6.0821,2.0078,0;4.7739,-1.7517,0;1.3005,-1.7479,0;-.0072,3.5056,0;-3.9036,3.2443,0;

Duplicates ChEBI32207_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32207_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32207_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32207_t0.sdf

Formula	C₂₀H₁₆O₈
MW	384.34
InChIKey	OVIPDYYHLHEFDF-LNNLXFCONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.45
logP	2.5148
PSA	152.36
MR	98.6396
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-305.36357
PM7_Total_Energy_ev	-5035.83559
PM7_Electronic_Energy_ev	-38228.4101
PM7_Dipole_Debye	5.09297
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.705
PM7_LUMO_Energy_ev	-1.315
PM7_COSMO_Area_square_ang	358.18
PM7_COSMO_Volue_cubic_ang	417.46
PM7_Electron_Affinity_ev	1.315
PM7_Ionization_Energy_ev	9.705
PM7_Energy_Gap_ev	8.39
PM7_Global_Hardness_ev	4.195
PM7_Global_Softness_ev	0.23837902264600716
PM7_Chemical_Potential_ev	-5.51
PM7_Electronigativity_ev	5.51
PM7_Back_Donation_Energy_ev	-1.04875
PM7_Electrophilicity_ev	3.6186054827175207
OPENEYE_Name	(~{E})-4-(3-acetyl-4,5,7-trihydroxy-10-oxo-9~{H}-anthracen-2-yl)-3-hydroxy-but-3-enoic acid
SMILES	c1c(c(c(c2c1Cc3cc(cc(c3C2=O)O)O)O)C(=O)C)C=C(CC(=O)O)O
Canonical_SMILES	OC(=O)C/C(=Cc1cc2Cc3cc(O)cc(c3C(=O)c2c(c1C(=O)C)O)O)/O
InChI	1/C20H16O8/c1-8(21)16-10(4-13(23)7-15(25)26)2-9-3-11-5-12(22)6-14(24)17(11)20(28)18(9)19(16)27/h2,4-6,22-24,27H,3,7H2,1H3,(H,25,26)/f/h25H
InChI_3D	1S/C20H16O8/c1-8(21)16-10(4-13(23)7-15(25)26)2-9-3-11-5-12(22)6-14(24)17(11)20(28)18(9)19(16)27/h2,4-6,22-24,27H,3,7H2,1H3,(H,25,26)/b13-4+
AuxInfo	1/1/N:19,1,18,14,2,3,20,15,8,6,9,10,16,11,17,7,5,4,12,13,22,24,27,25,23,28,26,21/E:(25,26)/F:19,1,18,14,2,3,20,15,8,6,9,10,16,11,17,7,5,4,12,13,22,24,27,25,28,23,26,21/rA:44nCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHH/rB:;;;;d1;s6;s1d4;d2s5;s2d3;s3d5;s4d7;s4s5;s6;s7;w14;;s8s9;s15;s16s17;d13;d15;d17;s10;s11;s12;s16;s17;s1;s2;s3;s14;s18;s18;s19;s19;s19;s20;s20;s24;s25;s26;s27;s28;/rC:.8679,1.5134,0;4.3415,1.5149,0;5.2158,.0003,0;1.7371,0,0;3.4738,-.0003,0;0,1.0056,0;;1.7358,1.0056,0;3.4735,1.0078,0;5.2154,1.0084,0;4.3422,-.5013,0;.8679,-.4978,0;2.6038,-.4989,0;-.8675,1.5031,0;-1.5143,-.8772,0;-.8704,2.5031,0;-2.6053,3.4981,0;2.6012,1.5123,0;-1.5129,-1.8772,0;-1.7378,3.0006,0;2.6028,-1.4989,0;-2.381,-.3784,0;-2.6082,4.4981,0;6.0817,1.5078,0;4.3412,-1.5013,0;.8676,-1.4978,0;-.0058,3.0056,0;-3.4699,2.9956,0;.8679,2.0134,0;4.3406,2.0149,0;5.6486,-.2501,0;-1.2998,1.2518,0;2.2783,1.8941,0;2.922,1.8958,0;-1.0129,-1.8764,0;-2.0129,-1.8779,0;-1.5122,-2.3772,0;-1.9866,2.5668,0;-1.4891,3.4343,0;6.0821,2.0078,0;4.7739,-1.7517,0;1.3005,-1.7479,0;-.0072,3.5056,0;-3.9036,3.2443,0;
Duplicates	ChEBI32207_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32207_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32207_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32207_t0.sdf