CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31486_s0 (9470)

Formula C₂₁H₁₈O₈

MW 398.37

InChIKey PUVXBJLNMVCYJW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.82

logP 1.5423

PSA 138.2

MR 100.63

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -293.38594

PM7_Total_Energy_ev -5185.02579

PM7_Electronic_Energy_ev -40795.99192

PM7_Dipole_Debye 4.64733

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.9

PM7_LUMO_Energy_ev -2.321

PM7_COSMO_Area_square_ang 379.19

PM7_COSMO_Volue_cubic_ang 430.99

PM7_Electron_Affinity_ev 2.321

PM7_Ionization_Energy_ev 9.9

PM7_Energy_Gap_ev 7.579

PM7_Global_Hardness_ev 3.7895

PM7_Global_Softness_ev 0.2638870563398865

PM7_Chemical_Potential_ev -6.1105

PM7_Electronigativity_ev 6.1105

PM7_Back_Donation_Energy_ev -0.947375

PM7_Electrophilicity_ev 4.92653519593614

OPENEYE_Name methyl 2-[4,5-dihydroxy-3-[(3~{S})-3-hydroxybutanoyl]-9,10-dioxo-2-anthryl]acetate

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

Canonical_SMILES COC(=O)Cc1cc2C(=O)c3cccc(c3C(=O)c2c(c1C(=O)C[C@@H](O)C)O)O

InChI 1/C21H18O8/c1-9(22)6-14(24)16-10(8-15(25)29-2)7-12-18(20(16)27)21(28)17-11(19(12)26)4-3-5-13(17)23/h3-5,7,9,22-23,27H,6,8H2,1-2H3

InChI_3D 1S/C21H18O8/c1-9(22)6-14(24)16-10(8-15(25)29-2)7-12-18(20(16)27)21(28)17-11(19(12)26)4-3-5-13(17)23/h3-5,7,9,22-23,27H,6,8H2,1-2H3/t9-/m0/s1

AuxInfo 1/0/N:17,18,1,2,3,20,4,19,21,10,5,6,11,15,16,9,7,8,13,12,14,28,26,24,25,22,27,23,29/rA:47cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;d5;s6;;s4d9;d3s7;d8s9;s5s6;s7s8;s9;;;;s10s16;s15;s17s20;d13;d14;d15;d16;s11;s12;s21;s16s18;s1;s2;s3;s4;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;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;6.9481,2.0073,0;6.0783,-3.5006,0;8.6801,2.0062,0;6.0817,1.5078,0;6.0803,-1.5006,0;6.0793,-2.5006,0;2.5985,2.5123,0;2.6028,-1.4989,0;6.9479,-.0014,0;6.9487,3.0073,0;.8676,-1.4978,0;4.3412,-1.5013,0;7.0793,-2.5016,0;7.8138,1.5067,0;-.4337,1.2543,0;.8679,2.0134,0;-.4327,-.2506,0;4.3406,2.0149,0;5.5783,-3.5001,0;6.5783,-3.5011,0;6.0779,-4.0006,0;8.9299,1.573,0;8.4304,2.4394,0;9.1133,2.2559,0;5.832,1.941,0;6.3315,1.0747,0;6.5803,-1.5011,0;5.5803,-1.5001,0;5.5793,-2.5001,0;1.3005,-1.7479,0;3.9079,-1.7509,0;7.3289,-2.9348,0;

Duplicates ChEBI31486_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31486_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31486_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31486_s0.sdf

Formula	C₂₁H₁₈O₈
MW	398.37
InChIKey	PUVXBJLNMVCYJW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.82
logP	1.5423
PSA	138.2
MR	100.63
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-293.38594
PM7_Total_Energy_ev	-5185.02579
PM7_Electronic_Energy_ev	-40795.99192
PM7_Dipole_Debye	4.64733
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.9
PM7_LUMO_Energy_ev	-2.321
PM7_COSMO_Area_square_ang	379.19
PM7_COSMO_Volue_cubic_ang	430.99
PM7_Electron_Affinity_ev	2.321
PM7_Ionization_Energy_ev	9.9
PM7_Energy_Gap_ev	7.579
PM7_Global_Hardness_ev	3.7895
PM7_Global_Softness_ev	0.2638870563398865
PM7_Chemical_Potential_ev	-6.1105
PM7_Electronigativity_ev	6.1105
PM7_Back_Donation_Energy_ev	-0.947375
PM7_Electrophilicity_ev	4.92653519593614
OPENEYE_Name	methyl 2-[4,5-dihydroxy-3-[(3~{S})-3-hydroxybutanoyl]-9,10-dioxo-2-anthryl]acetate
SMILES	c1cc2c(c(c1)O)C(=O)c3c(cc(c(c3O)C(=O)CC(C)O)CC(=O)OC)C2=O
Canonical_SMILES	COC(=O)Cc1cc2C(=O)c3cccc(c3C(=O)c2c(c1C(=O)C[C@@H](O)C)O)O
InChI	1/C21H18O8/c1-9(22)6-14(24)16-10(8-15(25)29-2)7-12-18(20(16)27)21(28)17-11(19(12)26)4-3-5-13(17)23/h3-5,7,9,22-23,27H,6,8H2,1-2H3
InChI_3D	1S/C21H18O8/c1-9(22)6-14(24)16-10(8-15(25)29-2)7-12-18(20(16)27)21(28)17-11(19(12)26)4-3-5-13(17)23/h3-5,7,9,22-23,27H,6,8H2,1-2H3/t9-/m0/s1
AuxInfo	1/0/N:17,18,1,2,3,20,4,19,21,10,5,6,11,15,16,9,7,8,13,12,14,28,26,24,25,22,27,23,29/rA:47cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;d5;s6;;s4d9;d3s7;d8s9;s5s6;s7s8;s9;;;;s10s16;s15;s17s20;d13;d14;d15;d16;s11;s12;s21;s16s18;s1;s2;s3;s4;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;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;6.9481,2.0073,0;6.0783,-3.5006,0;8.6801,2.0062,0;6.0817,1.5078,0;6.0803,-1.5006,0;6.0793,-2.5006,0;2.5985,2.5123,0;2.6028,-1.4989,0;6.9479,-.0014,0;6.9487,3.0073,0;.8676,-1.4978,0;4.3412,-1.5013,0;7.0793,-2.5016,0;7.8138,1.5067,0;-.4337,1.2543,0;.8679,2.0134,0;-.4327,-.2506,0;4.3406,2.0149,0;5.5783,-3.5001,0;6.5783,-3.5011,0;6.0779,-4.0006,0;8.9299,1.573,0;8.4304,2.4394,0;9.1133,2.2559,0;5.832,1.941,0;6.3315,1.0747,0;6.5803,-1.5011,0;5.5803,-1.5001,0;5.5793,-2.5001,0;1.3005,-1.7479,0;3.9079,-1.7509,0;7.3289,-2.9348,0;
Duplicates	ChEBI31486_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31486_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31486_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31486_s0.sdf