CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18064_s0 (6801)

Formula C₄H₈O₃

MW 104.11

InChIKey DBXBTMSZEOQQDU-BRMMOCHJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.53

logP -0.3006

PSA 57.53

MR 24.2756

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.36884

PM7_Total_Energy_ev -1485.8384

PM7_Electronic_Energy_ev -5827.13484

PM7_Dipole_Debye 2.469

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.839

PM7_LUMO_Energy_ev 0.833

PM7_COSMO_Area_square_ang 137.72

PM7_COSMO_Volue_cubic_ang 128.77

PM7_Electron_Affinity_ev -0.833

PM7_Ionization_Energy_ev 10.839

PM7_Energy_Gap_ev 11.672

PM7_Global_Hardness_ev 5.836

PM7_Global_Softness_ev 0.17135023989033585

PM7_Chemical_Potential_ev -5.003

PM7_Electronigativity_ev 5.003

PM7_Back_Donation_Energy_ev -1.459

PM7_Electrophilicity_ev 2.1444490233036326

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

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

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

InChI 1/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/f/h6H

InChI_3D 1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1

AuxInfo 1/1/N:2,3,4,1,7,5,6/E:(6,7)/F:2,3,4,1,7,6,5/rA:15cCCCCOOOHHHHHHHH/rB:;;s1s2s3;d1;s1;s3;s2;s2;s2;s3;s3;s4;s6;s7;/rC:;.366,-1.366,0;-1.366,-.366,0;-.5,-.866,0;1,0,0;-.5,.866,0;-2.2321,.134,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.616,-.799,0;-1.116,.067,0;-.75,-1.299,0;-.25,1.299,0;-2.6651,-.116,0;

Duplicates ChEBI18064_s0;ChEBI37373

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18064_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18064_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18064_s0.sdf

Formula	C₄H₈O₃
MW	104.11
InChIKey	DBXBTMSZEOQQDU-BRMMOCHJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.53
logP	-0.3006
PSA	57.53
MR	24.2756
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.36884
PM7_Total_Energy_ev	-1485.8384
PM7_Electronic_Energy_ev	-5827.13484
PM7_Dipole_Debye	2.469
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.839
PM7_LUMO_Energy_ev	0.833
PM7_COSMO_Area_square_ang	137.72
PM7_COSMO_Volue_cubic_ang	128.77
PM7_Electron_Affinity_ev	-0.833
PM7_Ionization_Energy_ev	10.839
PM7_Energy_Gap_ev	11.672
PM7_Global_Hardness_ev	5.836
PM7_Global_Softness_ev	0.17135023989033585
PM7_Chemical_Potential_ev	-5.003
PM7_Electronigativity_ev	5.003
PM7_Back_Donation_Energy_ev	-1.459
PM7_Electrophilicity_ev	2.1444490233036326
OPENEYE_Name	(2~{R})-3-hydroxy-2-methyl-propanoic acid
SMILES	C(=O)(C(C)CO)O
Canonical_SMILES	OC[C@H](C(=O)O)C
InChI	1/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/f/h6H
InChI_3D	1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1
AuxInfo	1/1/N:2,3,4,1,7,5,6/E:(6,7)/F:2,3,4,1,7,6,5/rA:15cCCCCOOOHHHHHHHH/rB:;;s1s2s3;d1;s1;s3;s2;s2;s2;s3;s3;s4;s6;s7;/rC:;.366,-1.366,0;-1.366,-.366,0;-.5,-.866,0;1,0,0;-.5,.866,0;-2.2321,.134,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.616,-.799,0;-1.116,.067,0;-.75,-1.299,0;-.25,1.299,0;-2.6651,-.116,0;
Duplicates	ChEBI18064_s0;ChEBI37373
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18064_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18064_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18064_s0.sdf