CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36532_s0 (11873)

Formula C₄H₈O₄

MW 120.1

InChIKey DGADNPLBVRLJGD-BRMMOCHJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.07

logP -1.1857

PSA 77.76

MR 25.4754

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.93504

PM7_Total_Energy_ev -1780.95215

PM7_Electronic_Energy_ev -7411.06097

PM7_Dipole_Debye 1.88003

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.994

PM7_LUMO_Energy_ev 0.397

PM7_COSMO_Area_square_ang 144

PM7_COSMO_Volue_cubic_ang 139.87

PM7_Electron_Affinity_ev -0.397

PM7_Ionization_Energy_ev 10.994

PM7_Energy_Gap_ev 11.391

PM7_Global_Hardness_ev 5.6955

PM7_Global_Softness_ev 0.17557721007813185

PM7_Chemical_Potential_ev -5.2985

PM7_Electronigativity_ev 5.2985

PM7_Back_Donation_Energy_ev -1.423875

PM7_Electrophilicity_ev 2.464586274251602

OPENEYE_Name (2~{R})-2,3-dihydroxy-2-methyl-propanoic acid

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

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

InChI 1/C4H8O4/c1-4(8,2-5)3(6)7/h5,8H,2H2,1H3,(H,6,7)/f/h6H

InChI_3D 1S/C4H8O4/c1-4(8,2-5)3(6)7/h5,8H,2H2,1H3,(H,6,7)/t4-/m1/s1

AuxInfo 1/1/N:2,3,1,4,7,5,6,8/E:(6,7)/F:2,3,1,4,7,6,5,8/rA:16cCCCCOOOOHHHHHHHH/rB:;;s1s2s3;d1;s1;s3;s4;s2;s2;s2;s3;s3;s6;s7;s8;/rC:;.366,-1.366,0;-1.366,-.366,0;-.5,-.866,0;1,0,0;-.5,.866,0;-2.2321,.134,0;-1,-1.7321,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.616,-.799,0;-1.116,.067,0;-.25,1.299,0;-2.6651,-.116,0;-.75,-2.1651,0;

Duplicates ChEBI36532_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36532_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36532_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36532_s0.sdf

Formula	C₄H₈O₄
MW	120.1
InChIKey	DGADNPLBVRLJGD-BRMMOCHJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.07
logP	-1.1857
PSA	77.76
MR	25.4754
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.93504
PM7_Total_Energy_ev	-1780.95215
PM7_Electronic_Energy_ev	-7411.06097
PM7_Dipole_Debye	1.88003
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.994
PM7_LUMO_Energy_ev	0.397
PM7_COSMO_Area_square_ang	144
PM7_COSMO_Volue_cubic_ang	139.87
PM7_Electron_Affinity_ev	-0.397
PM7_Ionization_Energy_ev	10.994
PM7_Energy_Gap_ev	11.391
PM7_Global_Hardness_ev	5.6955
PM7_Global_Softness_ev	0.17557721007813185
PM7_Chemical_Potential_ev	-5.2985
PM7_Electronigativity_ev	5.2985
PM7_Back_Donation_Energy_ev	-1.423875
PM7_Electrophilicity_ev	2.464586274251602
OPENEYE_Name	(2~{R})-2,3-dihydroxy-2-methyl-propanoic acid
SMILES	C(=O)(C(C)(CO)O)O
Canonical_SMILES	OC[C@](C(=O)O)(O)C
InChI	1/C4H8O4/c1-4(8,2-5)3(6)7/h5,8H,2H2,1H3,(H,6,7)/f/h6H
InChI_3D	1S/C4H8O4/c1-4(8,2-5)3(6)7/h5,8H,2H2,1H3,(H,6,7)/t4-/m1/s1
AuxInfo	1/1/N:2,3,1,4,7,5,6,8/E:(6,7)/F:2,3,1,4,7,6,5,8/rA:16cCCCCOOOOHHHHHHHH/rB:;;s1s2s3;d1;s1;s3;s4;s2;s2;s2;s3;s3;s6;s7;s8;/rC:;.366,-1.366,0;-1.366,-.366,0;-.5,-.866,0;1,0,0;-.5,.866,0;-2.2321,.134,0;-1,-1.7321,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.616,-.799,0;-1.116,.067,0;-.25,1.299,0;-2.6651,-.116,0;-.75,-2.1651,0;
Duplicates	ChEBI36532_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36532_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36532_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36532_s0.sdf