CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184617_s0 (99318)

Formula C₅H₈O₅

MW 148.12

InChIKey BEQYLBDBIZXMIC-AUDIXQRPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 7

Unbranched_Chain 2

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 -2.01

logP -0.8458

PSA 94.83

MR 30.8544

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -228.48932

PM7_Total_Energy_ev -2199.53209

PM7_Electronic_Energy_ev -9656.29821

PM7_Dipole_Debye 2.01604

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.908

PM7_LUMO_Energy_ev 0.315

PM7_COSMO_Area_square_ang 168.21

PM7_COSMO_Volue_cubic_ang 165.48

PM7_Electron_Affinity_ev -0.315

PM7_Ionization_Energy_ev 10.908

PM7_Energy_Gap_ev 11.223

PM7_Global_Hardness_ev 5.6115

PM7_Global_Softness_ev 0.17820547090795688

PM7_Chemical_Potential_ev -5.2965

PM7_Electronigativity_ev 5.2965

PM7_Back_Donation_Energy_ev -1.402875

PM7_Electrophilicity_ev 2.499591218925421

OPENEYE_Name (2~{R})-2-(hydroxymethyl)butanedioic acid

SMILES C(=O)(CC(C(=O)O)CO)O

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

InChI 1/C5H8O5/c6-2-3(5(9)10)1-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/f/h7,9H

InChI_3D 1S/C5H8O5/c6-2-3(5(9)10)1-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/t3-/m1/s1

AuxInfo 1/1/N:3,4,5,1,2,10,6,8,7,9/E:(7,8)(9,10)/F:3,4,5,1,2,10,8,6,9,7/rA:18cCCCCCOOOOOHHHHHHHH/rB:;s1;;s2s3s4;d1;d2;s1;s2;s4;s3;s3;s4;s4;s5;s8;s9;s10;/rC:;-1.866,-1.2321,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;-1.866,-.2321,0;-.5,.866,0;-2.7321,-1.7321,0;-2,-3.4641,0;-.067,-1.116,0;-.933,-.616,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-.567,-1.9821,0;-.25,1.299,0;-3.1651,-1.4821,0;-1.75,-3.8971,0;

Duplicates ChEBI184617_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184617_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184617_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184617_s0.sdf

Formula	C₅H₈O₅
MW	148.12
InChIKey	BEQYLBDBIZXMIC-AUDIXQRPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	7
Unbranched_Chain	2
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	-2.01
logP	-0.8458
PSA	94.83
MR	30.8544
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-228.48932
PM7_Total_Energy_ev	-2199.53209
PM7_Electronic_Energy_ev	-9656.29821
PM7_Dipole_Debye	2.01604
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.908
PM7_LUMO_Energy_ev	0.315
PM7_COSMO_Area_square_ang	168.21
PM7_COSMO_Volue_cubic_ang	165.48
PM7_Electron_Affinity_ev	-0.315
PM7_Ionization_Energy_ev	10.908
PM7_Energy_Gap_ev	11.223
PM7_Global_Hardness_ev	5.6115
PM7_Global_Softness_ev	0.17820547090795688
PM7_Chemical_Potential_ev	-5.2965
PM7_Electronigativity_ev	5.2965
PM7_Back_Donation_Energy_ev	-1.402875
PM7_Electrophilicity_ev	2.499591218925421
OPENEYE_Name	(2~{R})-2-(hydroxymethyl)butanedioic acid
SMILES	C(=O)(CC(C(=O)O)CO)O
Canonical_SMILES	OC[C@H](C(=O)O)CC(=O)O
InChI	1/C5H8O5/c6-2-3(5(9)10)1-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/f/h7,9H
InChI_3D	1S/C5H8O5/c6-2-3(5(9)10)1-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/t3-/m1/s1
AuxInfo	1/1/N:3,4,5,1,2,10,6,8,7,9/E:(7,8)(9,10)/F:3,4,5,1,2,10,8,6,9,7/rA:18cCCCCCOOOOOHHHHHHHH/rB:;s1;;s2s3s4;d1;d2;s1;s2;s4;s3;s3;s4;s4;s5;s8;s9;s10;/rC:;-1.866,-1.2321,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;-1.866,-.2321,0;-.5,.866,0;-2.7321,-1.7321,0;-2,-3.4641,0;-.067,-1.116,0;-.933,-.616,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-.567,-1.9821,0;-.25,1.299,0;-3.1651,-1.4821,0;-1.75,-3.8971,0;
Duplicates	ChEBI184617_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184617_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184617_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184617_s0.sdf