CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31054_t0 (9094)

Formula C₂₁H₁₈O₇

MW 382.37

InChIKey GOOWFUBMXUJYPR-LNNLXFCONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.11

logP 2.412

PSA 128.97

MR 99.7338

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -269.7289

PM7_Total_Energy_ev -4890.49273

PM7_Electronic_Energy_ev -38452.34243

PM7_Dipole_Debye 3.66069

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.658

PM7_LUMO_Energy_ev -1.467

PM7_COSMO_Area_square_ang 356.74

PM7_COSMO_Volue_cubic_ang 421.12

PM7_Electron_Affinity_ev 1.467

PM7_Ionization_Energy_ev 9.658

PM7_Energy_Gap_ev 8.191

PM7_Global_Hardness_ev 4.0955

PM7_Global_Softness_ev 0.24417043096081065

PM7_Chemical_Potential_ev -5.5625

PM7_Electronigativity_ev 5.5625

PM7_Back_Donation_Energy_ev -1.023875

PM7_Electrophilicity_ev 3.77748824929801

OPENEYE_Name 2-[4,5-dihydroxy-10-oxo-3-(3-oxopentanoyl)-9~{H}-anthracen-2-yl]acetic acid

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

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

InChI 1/C21H18O7/c1-2-13(22)9-15(24)18-12(8-16(25)26)7-11-6-10-4-3-5-14(23)17(10)20(27)19(11)21(18)28/h3-5,7,23,28H,2,6,8-9H2,1H3,(H,25,26)/f/h25H

InChI_3D 1S/C21H18O7/c1-2-13(22)9-15(24)18-12(8-16(25)26)7-11-6-10-4-3-5-14(23)17(10)20(27)19(11)21(18)28/h3-5,7,23,28H,2,6,8-9H2,1H3,(H,25,26)

AuxInfo 1/1/N:18,21,1,2,3,17,4,19,20,8,9,10,15,11,14,16,5,7,6,13,12,24,26,23,25,28,22,27/E:(25,26)/F:18,21,1,2,3,17,4,19,20,8,9,10,15,11,14,16,5,7,6,13,12,24,26,23,28,25,22,27/rA:46nCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d5;d4s6;s4d7;d3s5;d6s7;s5s6;s7;;;s8s9;;s10s16;s14s15;s15s18;d13;d14;d15;d16;s11;s12;s16;s1;s2;s3;s4;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s26;s27;s28;/rC:0,1.0056,0;.8679,1.5134,0;;4.3415,1.5149,0;1.7371,0,0;3.4738,-.0003,0;5.2158,.0003,0;1.7358,1.0056,0;3.4735,1.0078,0;5.2154,1.0084,0;.8679,-.4978,0;4.3422,-.5013,0;2.6038,-.4989,0;6.0813,-.5006,0;6.0793,-2.5006,0;6.9481,2.0073,0;2.6012,1.5123,0;4.3463,-3.4988,0;6.0817,1.5078,0;6.0803,-1.5006,0;5.2128,-2.9997,0;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;2.2783,1.8941,0;2.922,1.8958,0;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 ChEBI31054_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31054_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31054_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31054_t0.sdf

Formula	C₂₁H₁₈O₇
MW	382.37
InChIKey	GOOWFUBMXUJYPR-LNNLXFCONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.11
logP	2.412
PSA	128.97
MR	99.7338
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-269.7289
PM7_Total_Energy_ev	-4890.49273
PM7_Electronic_Energy_ev	-38452.34243
PM7_Dipole_Debye	3.66069
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.658
PM7_LUMO_Energy_ev	-1.467
PM7_COSMO_Area_square_ang	356.74
PM7_COSMO_Volue_cubic_ang	421.12
PM7_Electron_Affinity_ev	1.467
PM7_Ionization_Energy_ev	9.658
PM7_Energy_Gap_ev	8.191
PM7_Global_Hardness_ev	4.0955
PM7_Global_Softness_ev	0.24417043096081065
PM7_Chemical_Potential_ev	-5.5625
PM7_Electronigativity_ev	5.5625
PM7_Back_Donation_Energy_ev	-1.023875
PM7_Electrophilicity_ev	3.77748824929801
OPENEYE_Name	2-[4,5-dihydroxy-10-oxo-3-(3-oxopentanoyl)-9~{H}-anthracen-2-yl]acetic acid
SMILES	c1cc2c(c(c1)O)C(=O)c3c(cc(c(c3O)C(=O)CC(=O)CC)CC(=O)O)C2
Canonical_SMILES	CCC(=O)CC(=O)c1c(CC(=O)O)cc2c(c1O)C(=O)c1c(C2)cccc1O
InChI	1/C21H18O7/c1-2-13(22)9-15(24)18-12(8-16(25)26)7-11-6-10-4-3-5-14(23)17(10)20(27)19(11)21(18)28/h3-5,7,23,28H,2,6,8-9H2,1H3,(H,25,26)/f/h25H
InChI_3D	1S/C21H18O7/c1-2-13(22)9-15(24)18-12(8-16(25)26)7-11-6-10-4-3-5-14(23)17(10)20(27)19(11)21(18)28/h3-5,7,23,28H,2,6,8-9H2,1H3,(H,25,26)
AuxInfo	1/1/N:18,21,1,2,3,17,4,19,20,8,9,10,15,11,14,16,5,7,6,13,12,24,26,23,25,28,22,27/E:(25,26)/F:18,21,1,2,3,17,4,19,20,8,9,10,15,11,14,16,5,7,6,13,12,24,26,23,28,25,22,27/rA:46nCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d5;d4s6;s4d7;d3s5;d6s7;s5s6;s7;;;s8s9;;s10s16;s14s15;s15s18;d13;d14;d15;d16;s11;s12;s16;s1;s2;s3;s4;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s26;s27;s28;/rC:0,1.0056,0;.8679,1.5134,0;;4.3415,1.5149,0;1.7371,0,0;3.4738,-.0003,0;5.2158,.0003,0;1.7358,1.0056,0;3.4735,1.0078,0;5.2154,1.0084,0;.8679,-.4978,0;4.3422,-.5013,0;2.6038,-.4989,0;6.0813,-.5006,0;6.0793,-2.5006,0;6.9481,2.0073,0;2.6012,1.5123,0;4.3463,-3.4988,0;6.0817,1.5078,0;6.0803,-1.5006,0;5.2128,-2.9997,0;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;2.2783,1.8941,0;2.922,1.8958,0;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	ChEBI31054_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31054_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31054_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31054_t0.sdf