CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31636 (9626)

Formula C₁₉H₁₆O₇

MW 356.33

InChIKey MVEDBMGRQONWSQ-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.01

logP 1.6414

PSA 132.13

MR 90.9606

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -264.54179

PM7_Total_Energy_ev -4617.55828

PM7_Electronic_Energy_ev -34339.94592

PM7_Dipole_Debye 2.90346

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.624

PM7_LUMO_Energy_ev -2.087

PM7_COSMO_Area_square_ang 332.55

PM7_COSMO_Volue_cubic_ang 389.31

PM7_Electron_Affinity_ev 2.087

PM7_Ionization_Energy_ev 9.624

PM7_Energy_Gap_ev 7.537

PM7_Global_Hardness_ev 3.7685

PM7_Global_Softness_ev 0.265357569324665

PM7_Chemical_Potential_ev -5.8555

PM7_Electronigativity_ev 5.8555

PM7_Back_Donation_Energy_ev -0.942125

PM7_Electrophilicity_ev 4.549141601432931

OPENEYE_Name (3~{R})-4-(1,5-dihydroxy-9,10-dioxo-2-anthryl)-3-hydroxy-3-methyl-butanoic acid

SMILES c1cc2c(c(c1)O)C(=O)c3ccc(c(c3C2=O)O)CC(C)(CC(=O)O)O

Canonical_SMILES OC(=O)C[C@@](Cc1ccc2c(c1O)C(=O)c1c(C2=O)c(O)ccc1)(O)C

InChI 1/C19H16O7/c1-19(26,8-13(21)22)7-9-5-6-11-15(16(9)23)18(25)10-3-2-4-12(20)14(10)17(11)24/h2-6,20,23,26H,7-8H2,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C19H16O7/c1-19(26,8-13(21)22)7-9-5-6-11-15(16(9)23)18(25)10-3-2-4-12(20)14(10)17(11)24/h2-6,20,23,26H,7-8H2,1H3,(H,21,22)/t19-/m1/s1

AuxInfo 1/1/N:16,1,2,5,4,3,17,18,10,6,7,11,15,8,9,12,14,13,19,23,22,25,24,21,20,26/E:(21,22)/F:16,1,2,5,4,3,17,18,10,6,7,11,15,8,9,12,14,13,19,23,25,22,24,21,20,26/rA:42cCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;d6;d7;s4;d5s8;s9d10;s6s9;s7s8;;;s10;s15;s16s17s18;d13;d14;d15;s11;s12;s15;s19;s1;s2;s3;s4;s5;s16;s16;s16;s17;s17;s18;s18;s23;s24;s25;s26;/rC:0,1.0056,0;.8679,1.5134,0;4.3422,-.5013,0;5.2158,.0003,0;;1.7358,1.0056,0;3.4738,-.0003,0;1.7371,0,0;3.4735,1.0078,0;5.2154,1.0084,0;.8679,-.4978,0;4.3415,1.5149,0;2.6012,1.5123,0;2.6038,-.4989,0;7.947,.2746,0;7.8144,2.5067,0;6.0817,1.5078,0;7.4475,1.1409,0;6.9481,2.0073,0;2.5985,2.5123,0;2.6028,-1.4989,0;8.947,.274,0;.8676,-1.4978,0;4.3398,2.5149,0;7.4464,-.5911,0;6.4486,2.8736,0;-.4337,1.2543,0;.8679,2.0134,0;4.3417,-1.0013,0;5.6486,-.2501,0;-.4327,-.2506,0;8.0642,2.0736,0;7.5647,2.9399,0;8.2476,2.7565,0;5.832,1.941,0;6.3315,1.0747,0;7.8807,1.3907,0;7.0144,.8912,0;1.3005,-1.7479,0;3.9063,2.7641,0;7.6962,-1.0243,0;6.6989,3.3065,0;

Duplicates ChEBI31636

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31636.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31636.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31636.sdf

Formula	C₁₉H₁₆O₇
MW	356.33
InChIKey	MVEDBMGRQONWSQ-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.01
logP	1.6414
PSA	132.13
MR	90.9606
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-264.54179
PM7_Total_Energy_ev	-4617.55828
PM7_Electronic_Energy_ev	-34339.94592
PM7_Dipole_Debye	2.90346
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.624
PM7_LUMO_Energy_ev	-2.087
PM7_COSMO_Area_square_ang	332.55
PM7_COSMO_Volue_cubic_ang	389.31
PM7_Electron_Affinity_ev	2.087
PM7_Ionization_Energy_ev	9.624
PM7_Energy_Gap_ev	7.537
PM7_Global_Hardness_ev	3.7685
PM7_Global_Softness_ev	0.265357569324665
PM7_Chemical_Potential_ev	-5.8555
PM7_Electronigativity_ev	5.8555
PM7_Back_Donation_Energy_ev	-0.942125
PM7_Electrophilicity_ev	4.549141601432931
OPENEYE_Name	(3~{R})-4-(1,5-dihydroxy-9,10-dioxo-2-anthryl)-3-hydroxy-3-methyl-butanoic acid
SMILES	c1cc2c(c(c1)O)C(=O)c3ccc(c(c3C2=O)O)CC(C)(CC(=O)O)O
Canonical_SMILES	OC(=O)C[C@@](Cc1ccc2c(c1O)C(=O)c1c(C2=O)c(O)ccc1)(O)C
InChI	1/C19H16O7/c1-19(26,8-13(21)22)7-9-5-6-11-15(16(9)23)18(25)10-3-2-4-12(20)14(10)17(11)24/h2-6,20,23,26H,7-8H2,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C19H16O7/c1-19(26,8-13(21)22)7-9-5-6-11-15(16(9)23)18(25)10-3-2-4-12(20)14(10)17(11)24/h2-6,20,23,26H,7-8H2,1H3,(H,21,22)/t19-/m1/s1
AuxInfo	1/1/N:16,1,2,5,4,3,17,18,10,6,7,11,15,8,9,12,14,13,19,23,22,25,24,21,20,26/E:(21,22)/F:16,1,2,5,4,3,17,18,10,6,7,11,15,8,9,12,14,13,19,23,25,22,24,21,20,26/rA:42cCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;d6;d7;s4;d5s8;s9d10;s6s9;s7s8;;;s10;s15;s16s17s18;d13;d14;d15;s11;s12;s15;s19;s1;s2;s3;s4;s5;s16;s16;s16;s17;s17;s18;s18;s23;s24;s25;s26;/rC:0,1.0056,0;.8679,1.5134,0;4.3422,-.5013,0;5.2158,.0003,0;;1.7358,1.0056,0;3.4738,-.0003,0;1.7371,0,0;3.4735,1.0078,0;5.2154,1.0084,0;.8679,-.4978,0;4.3415,1.5149,0;2.6012,1.5123,0;2.6038,-.4989,0;7.947,.2746,0;7.8144,2.5067,0;6.0817,1.5078,0;7.4475,1.1409,0;6.9481,2.0073,0;2.5985,2.5123,0;2.6028,-1.4989,0;8.947,.274,0;.8676,-1.4978,0;4.3398,2.5149,0;7.4464,-.5911,0;6.4486,2.8736,0;-.4337,1.2543,0;.8679,2.0134,0;4.3417,-1.0013,0;5.6486,-.2501,0;-.4327,-.2506,0;8.0642,2.0736,0;7.5647,2.9399,0;8.2476,2.7565,0;5.832,1.941,0;6.3315,1.0747,0;7.8807,1.3907,0;7.0144,.8912,0;1.3005,-1.7479,0;3.9063,2.7641,0;7.6962,-1.0243,0;6.6989,3.3065,0;
Duplicates	ChEBI31636
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31636.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31636.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31636.sdf