CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179101_s0 (95149)

Formula C₁₁H₁₂O₅

MW 224.21

InChIKey ZNAJIKYTBCGAQQ-ROUYVKNBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

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 0.01

logP 0.5195

PSA 94.83

MR 55.3794

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.9351

PM7_Total_Energy_ev -2990.26598

PM7_Electronic_Energy_ev -17746.59158

PM7_Dipole_Debye 3.20096

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.684

PM7_LUMO_Energy_ev 0.096

PM7_COSMO_Area_square_ang 233.48

PM7_COSMO_Volue_cubic_ang 260.09

PM7_Electron_Affinity_ev -0.096

PM7_Ionization_Energy_ev 9.684

PM7_Energy_Gap_ev 9.78

PM7_Global_Hardness_ev 4.89

PM7_Global_Softness_ev 0.20449897750511248

PM7_Chemical_Potential_ev -4.794

PM7_Electronigativity_ev 4.794

PM7_Back_Donation_Energy_ev -1.2225

PM7_Electrophilicity_ev 2.3499423312883434

OPENEYE_Name (2~{S})-2-benzyl-2-hydroxy-butanedioic acid

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

Canonical_SMILES OC(=O)[C@](Cc1ccccc1)(CC(=O)O)O

InChI 1/C11H12O5/c12-9(13)7-11(16,10(14)15)6-8-4-2-1-3-5-8/h1-5,16H,6-7H2,(H,12,13)(H,14,15)/f/h12,14H

InChI_3D 1S/C11H12O5/c12-9(13)7-11(16,10(14)15)6-8-4-2-1-3-5-8/h1-5,16H,6-7H2,(H,12,13)(H,14,15)/t11-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,9,10,6,7,8,11,12,14,13,15,16/E:(2,3)(4,5)(12,13)(14,15)/F:1,2,3,4,5,9,10,6,7,8,11,14,12,15,13,16/E:(2,3)(4,5)/rA:28cCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s7;s8s9s10;d7;d8;s7;s8;s11;s1;s2;s3;s4;s5;s9;s9;s10;s10;s14;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,6.0104,0;1,4.0104,0;0,3.0104,0;0,5.0104,0;0,4.0104,0;.866,6.5104,0;1.5,3.1444,0;-.866,6.5104,0;1.5,4.8764,0;-1,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;.5,5.0104,0;-.5,5.0104,0;-.866,7.0104,0;2,4.8764,0;-1.25,3.5774,0;

Duplicates ChEBI179101_s0;ChEBI181931

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179101_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179101_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179101_s0.sdf

Formula	C₁₁H₁₂O₅
MW	224.21
InChIKey	ZNAJIKYTBCGAQQ-ROUYVKNBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
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	0.01
logP	0.5195
PSA	94.83
MR	55.3794
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.9351
PM7_Total_Energy_ev	-2990.26598
PM7_Electronic_Energy_ev	-17746.59158
PM7_Dipole_Debye	3.20096
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.684
PM7_LUMO_Energy_ev	0.096
PM7_COSMO_Area_square_ang	233.48
PM7_COSMO_Volue_cubic_ang	260.09
PM7_Electron_Affinity_ev	-0.096
PM7_Ionization_Energy_ev	9.684
PM7_Energy_Gap_ev	9.78
PM7_Global_Hardness_ev	4.89
PM7_Global_Softness_ev	0.20449897750511248
PM7_Chemical_Potential_ev	-4.794
PM7_Electronigativity_ev	4.794
PM7_Back_Donation_Energy_ev	-1.2225
PM7_Electrophilicity_ev	2.3499423312883434
OPENEYE_Name	(2~{S})-2-benzyl-2-hydroxy-butanedioic acid
SMILES	c1ccc(cc1)CC(C(=O)O)(CC(=O)O)O
Canonical_SMILES	OC(=O)[C@](Cc1ccccc1)(CC(=O)O)O
InChI	1/C11H12O5/c12-9(13)7-11(16,10(14)15)6-8-4-2-1-3-5-8/h1-5,16H,6-7H2,(H,12,13)(H,14,15)/f/h12,14H
InChI_3D	1S/C11H12O5/c12-9(13)7-11(16,10(14)15)6-8-4-2-1-3-5-8/h1-5,16H,6-7H2,(H,12,13)(H,14,15)/t11-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,9,10,6,7,8,11,12,14,13,15,16/E:(2,3)(4,5)(12,13)(14,15)/F:1,2,3,4,5,9,10,6,7,8,11,14,12,15,13,16/E:(2,3)(4,5)/rA:28cCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s7;s8s9s10;d7;d8;s7;s8;s11;s1;s2;s3;s4;s5;s9;s9;s10;s10;s14;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,6.0104,0;1,4.0104,0;0,3.0104,0;0,5.0104,0;0,4.0104,0;.866,6.5104,0;1.5,3.1444,0;-.866,6.5104,0;1.5,4.8764,0;-1,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;.5,5.0104,0;-.5,5.0104,0;-.866,7.0104,0;2,4.8764,0;-1.25,3.5774,0;
Duplicates	ChEBI179101_s0;ChEBI181931
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179101_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179101_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179101_s0.sdf