CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193413_s0 (106755)

Formula C₁₇H₁₆O₅

MW 300.31

InChIKey LVGODDJKTQMJGR-PXPUHDKANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.08

logP 2.0841

PSA 94.83

MR 79.8284

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.81016

PM7_Total_Energy_ev -3780.68415

PM7_Electronic_Energy_ev -27482.74372

PM7_Dipole_Debye 1.78599

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.752

PM7_LUMO_Energy_ev -0.109

PM7_COSMO_Area_square_ang 297.18

PM7_COSMO_Volue_cubic_ang 358.37

PM7_Electron_Affinity_ev 0.109

PM7_Ionization_Energy_ev 9.752

PM7_Energy_Gap_ev 9.643

PM7_Global_Hardness_ev 4.8215

PM7_Global_Softness_ev 0.20740433475059628

PM7_Chemical_Potential_ev -4.9305

PM7_Electronigativity_ev 4.9305

PM7_Back_Donation_Energy_ev -1.205375

PM7_Electrophilicity_ev 2.5209820854505858

OPENEYE_Name (2~{S},3~{S},4~{S})-2-hydroxy-3,4-diphenyl-pentanedioic acid

SMILES c1ccc(cc1)C(C(=O)O)C(c2ccccc2)C(C(=O)O)O

Canonical_SMILES OC(=O)[C@H]([C@@H]([C@@H](c1ccccc1)C(=O)O)c1ccccc1)O

InChI 1/C17H16O5/c18-15(17(21)22)13(11-7-3-1-4-8-11)14(16(19)20)12-9-5-2-6-10-12/h1-10,13-15,18H,(H,19,20)(H,21,22)/f/h19,21H

InChI_3D 1S/C17H16O5/c18-15(17(21)22)13(11-7-3-1-4-8-11)14(16(19)20)12-9-5-2-6-10-12/h1-10,13-15,18H,(H,19,20)(H,21,22)/t13-,14-,15+/m1/s1

AuxInfo 1/1/N:2,1,5,6,3,4,9,10,7,8,12,11,16,15,17,13,14,22,18,20,19,21/E:(3,4)(5,6)(7,8)(9,10)(19,20)(21,22)/F:2,1,5,6,3,4,9,10,7,8,12,11,16,15,17,13,14,22,20,18,21,19/E:(3,4)(5,6)(7,8)(9,10)/rA:38cCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s11s13;s12s15;s14s16;d13;d14;s13;s14;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s16;s17;s20;s21;s22;/rC:;-3.7604,4.7604,0;-.8675,.4975,0;.8675,.4975,0;-3.2629,3.8929,0;-3.2629,5.6279,0;-.8675,1.5027,0;.8675,1.5027,0;-2.2577,3.8929,0;-2.2577,5.6279,0;0,2.0104,0;-1.75,4.7604,0;1,3.7604,0;0,6.7604,0;0,3.7604,0;0,4.7604,0;0,5.7604,0;1.5,2.8944,0;.866,7.2604,0;1.5,4.6264,0;-.866,7.2604,0;1,5.7604,0;0,-.5,0;-4.2604,4.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-3.5135,3.4602,0;-3.5135,6.0605,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.009,3.4592,0;-2.009,6.0616,0;-.5,3.7604,0;.5,4.7604,0;-.5,5.7604,0;2,4.6264,0;-.866,7.7604,0;1.25,6.1934,0;

Duplicates ChEBI193413_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193413_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193413_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193413_s0.sdf

Formula	C₁₇H₁₆O₅
MW	300.31
InChIKey	LVGODDJKTQMJGR-PXPUHDKANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.08
logP	2.0841
PSA	94.83
MR	79.8284
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.81016
PM7_Total_Energy_ev	-3780.68415
PM7_Electronic_Energy_ev	-27482.74372
PM7_Dipole_Debye	1.78599
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.752
PM7_LUMO_Energy_ev	-0.109
PM7_COSMO_Area_square_ang	297.18
PM7_COSMO_Volue_cubic_ang	358.37
PM7_Electron_Affinity_ev	0.109
PM7_Ionization_Energy_ev	9.752
PM7_Energy_Gap_ev	9.643
PM7_Global_Hardness_ev	4.8215
PM7_Global_Softness_ev	0.20740433475059628
PM7_Chemical_Potential_ev	-4.9305
PM7_Electronigativity_ev	4.9305
PM7_Back_Donation_Energy_ev	-1.205375
PM7_Electrophilicity_ev	2.5209820854505858
OPENEYE_Name	(2~{S},3~{S},4~{S})-2-hydroxy-3,4-diphenyl-pentanedioic acid
SMILES	c1ccc(cc1)C(C(=O)O)C(c2ccccc2)C(C(=O)O)O
Canonical_SMILES	OC(=O)[C@H]([C@@H]([C@@H](c1ccccc1)C(=O)O)c1ccccc1)O
InChI	1/C17H16O5/c18-15(17(21)22)13(11-7-3-1-4-8-11)14(16(19)20)12-9-5-2-6-10-12/h1-10,13-15,18H,(H,19,20)(H,21,22)/f/h19,21H
InChI_3D	1S/C17H16O5/c18-15(17(21)22)13(11-7-3-1-4-8-11)14(16(19)20)12-9-5-2-6-10-12/h1-10,13-15,18H,(H,19,20)(H,21,22)/t13-,14-,15+/m1/s1
AuxInfo	1/1/N:2,1,5,6,3,4,9,10,7,8,12,11,16,15,17,13,14,22,18,20,19,21/E:(3,4)(5,6)(7,8)(9,10)(19,20)(21,22)/F:2,1,5,6,3,4,9,10,7,8,12,11,16,15,17,13,14,22,20,18,21,19/E:(3,4)(5,6)(7,8)(9,10)/rA:38cCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s11s13;s12s15;s14s16;d13;d14;s13;s14;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s16;s17;s20;s21;s22;/rC:;-3.7604,4.7604,0;-.8675,.4975,0;.8675,.4975,0;-3.2629,3.8929,0;-3.2629,5.6279,0;-.8675,1.5027,0;.8675,1.5027,0;-2.2577,3.8929,0;-2.2577,5.6279,0;0,2.0104,0;-1.75,4.7604,0;1,3.7604,0;0,6.7604,0;0,3.7604,0;0,4.7604,0;0,5.7604,0;1.5,2.8944,0;.866,7.2604,0;1.5,4.6264,0;-.866,7.2604,0;1,5.7604,0;0,-.5,0;-4.2604,4.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-3.5135,3.4602,0;-3.5135,6.0605,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.009,3.4592,0;-2.009,6.0616,0;-.5,3.7604,0;.5,4.7604,0;-.5,5.7604,0;2,4.6264,0;-.866,7.7604,0;1.25,6.1934,0;
Duplicates	ChEBI193413_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193413_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193413_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193413_s0.sdf