CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17066 (6113)

Formula C₄H₈O₃

MW 104.11

InChIKey WHBMMWSBFZVSSR-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 1

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 -0.42

logP -0.1581

PSA 57.53

MR 24.2756

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.06007

PM7_Total_Energy_ev -1486.00206

PM7_Electronic_Energy_ev -5768.34316

PM7_Dipole_Debye 2.46455

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.892

PM7_LUMO_Energy_ev 0.812

PM7_COSMO_Area_square_ang 139.17

PM7_COSMO_Volue_cubic_ang 128.29

PM7_Electron_Affinity_ev -0.812

PM7_Ionization_Energy_ev 10.892

PM7_Energy_Gap_ev 11.704

PM7_Global_Hardness_ev 5.852

PM7_Global_Softness_ev 0.17088174982911825

PM7_Chemical_Potential_ev -5.04

PM7_Electronigativity_ev 5.04

PM7_Back_Donation_Energy_ev -1.463

PM7_Electrophilicity_ev 2.170334928229665

OPENEYE_Name (3~{R})-3-hydroxybutanoic acid

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

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

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

InChI_3D 1S/C4H8O3/c1-3(5)2-4(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:;s1;s2s3;d1;s1;s4;s2;s2;s2;s3;s3;s4;s6;s7;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-1.866,-1.2321,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-.25,1.299,0;-2.299,-1.4821,0;

Duplicates ChEBI17066;ChEBI17290;ChEBI20067_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17066.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17066.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17066.sdf

Formula	C₄H₈O₃
MW	104.11
InChIKey	WHBMMWSBFZVSSR-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	1
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	-0.42
logP	-0.1581
PSA	57.53
MR	24.2756
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.06007
PM7_Total_Energy_ev	-1486.00206
PM7_Electronic_Energy_ev	-5768.34316
PM7_Dipole_Debye	2.46455
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.892
PM7_LUMO_Energy_ev	0.812
PM7_COSMO_Area_square_ang	139.17
PM7_COSMO_Volue_cubic_ang	128.29
PM7_Electron_Affinity_ev	-0.812
PM7_Ionization_Energy_ev	10.892
PM7_Energy_Gap_ev	11.704
PM7_Global_Hardness_ev	5.852
PM7_Global_Softness_ev	0.17088174982911825
PM7_Chemical_Potential_ev	-5.04
PM7_Electronigativity_ev	5.04
PM7_Back_Donation_Energy_ev	-1.463
PM7_Electrophilicity_ev	2.170334928229665
OPENEYE_Name	(3~{R})-3-hydroxybutanoic acid
SMILES	C(=O)(CC(C)O)O
Canonical_SMILES	C[C@H](CC(=O)O)O
InChI	1/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/f/h6H
InChI_3D	1S/C4H8O3/c1-3(5)2-4(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:;s1;s2s3;d1;s1;s4;s2;s2;s2;s3;s3;s4;s6;s7;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-1.866,-1.2321,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-.25,1.299,0;-2.299,-1.4821,0;
Duplicates	ChEBI17066;ChEBI17290;ChEBI20067_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17066.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17066.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17066.sdf