CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179102_s0 (95150)

Formula C₁₁H₁₂O₅

MW 224.21

InChIKey SDRCJDXJFGYTRZ-YENFCIRVNA-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 2

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 0.04

logP 0.3754

PSA 94.83

MR 55.3414

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.75239

PM7_Total_Energy_ev -2990.09613

PM7_Electronic_Energy_ev -17554.3521

PM7_Dipole_Debye 3.08403

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.765

PM7_LUMO_Energy_ev 0.012

PM7_COSMO_Area_square_ang 238.86

PM7_COSMO_Volue_cubic_ang 260.37

PM7_Electron_Affinity_ev -0.012

PM7_Ionization_Energy_ev 9.765

PM7_Energy_Gap_ev 9.777

PM7_Global_Hardness_ev 4.8885

PM7_Global_Softness_ev 0.20456172650097168

PM7_Chemical_Potential_ev -4.8765

PM7_Electronigativity_ev 4.8765

PM7_Back_Donation_Energy_ev -1.222125

PM7_Electrophilicity_ev 2.432264728444308

OPENEYE_Name (2~{R},3~{S})-2-benzyl-3-hydroxy-butanedioic acid

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

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

InChI 1/C11H12O5/c12-9(11(15)16)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8-9,12H,6H2,(H,13,14)(H,15,16)/f/h13,15H

InChI_3D 1S/C11H12O5/c12-9(11(15)16)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8-9,12H,6H2,(H,13,14)(H,15,16)/t8-,9+/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,9,6,10,11,7,8,16,12,14,13,15/E:(2,3)(4,5)(13,14)(15,16)/F:1,2,3,4,5,9,6,10,11,7,8,16,14,12,15,13/E:(2,3)(4,5)/rA:28cCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s7s9;s8s10;d7;d8;s7;s8;s11;s1;s2;s3;s4;s5;s9;s9;s10;s11;s14;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,4.0104,0;0,6.0104,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;1.5,4.8764,0;-.866,6.5104,0;1.5,3.1444,0;.866,6.5104,0;-1,5.0104,0;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;-.5,4.0104,0;.5,5.0104,0;2,3.1444,0;.866,7.0104,0;-1.25,5.4434,0;

Duplicates ChEBI179102_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179102_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179102_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179102_s0.sdf

Formula	C₁₁H₁₂O₅
MW	224.21
InChIKey	SDRCJDXJFGYTRZ-YENFCIRVNA-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	2
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	0.04
logP	0.3754
PSA	94.83
MR	55.3414
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.75239
PM7_Total_Energy_ev	-2990.09613
PM7_Electronic_Energy_ev	-17554.3521
PM7_Dipole_Debye	3.08403
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.765
PM7_LUMO_Energy_ev	0.012
PM7_COSMO_Area_square_ang	238.86
PM7_COSMO_Volue_cubic_ang	260.37
PM7_Electron_Affinity_ev	-0.012
PM7_Ionization_Energy_ev	9.765
PM7_Energy_Gap_ev	9.777
PM7_Global_Hardness_ev	4.8885
PM7_Global_Softness_ev	0.20456172650097168
PM7_Chemical_Potential_ev	-4.8765
PM7_Electronigativity_ev	4.8765
PM7_Back_Donation_Energy_ev	-1.222125
PM7_Electrophilicity_ev	2.432264728444308
OPENEYE_Name	(2~{R},3~{S})-2-benzyl-3-hydroxy-butanedioic acid
SMILES	c1ccc(cc1)CC(C(=O)O)C(C(=O)O)O
Canonical_SMILES	OC(=O)[C@@H]([C@@H](C(=O)O)O)Cc1ccccc1
InChI	1/C11H12O5/c12-9(11(15)16)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8-9,12H,6H2,(H,13,14)(H,15,16)/f/h13,15H
InChI_3D	1S/C11H12O5/c12-9(11(15)16)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8-9,12H,6H2,(H,13,14)(H,15,16)/t8-,9+/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,9,6,10,11,7,8,16,12,14,13,15/E:(2,3)(4,5)(13,14)(15,16)/F:1,2,3,4,5,9,6,10,11,7,8,16,14,12,15,13/E:(2,3)(4,5)/rA:28cCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s7s9;s8s10;d7;d8;s7;s8;s11;s1;s2;s3;s4;s5;s9;s9;s10;s11;s14;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,4.0104,0;0,6.0104,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;1.5,4.8764,0;-.866,6.5104,0;1.5,3.1444,0;.866,6.5104,0;-1,5.0104,0;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;-.5,4.0104,0;.5,5.0104,0;2,3.1444,0;.866,7.0104,0;-1.25,5.4434,0;
Duplicates	ChEBI179102_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179102_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179102_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179102_s0.sdf