CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1148_s0 (278)

Formula C₄H₈O₃

MW 104.11

InChIKey AFENDNXGAFYKQO-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 -0.47

logP -0.1581

PSA 57.53

MR 24.2756

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.71384

PM7_Total_Energy_ev -1485.80018

PM7_Electronic_Energy_ev -5874.32241

PM7_Dipole_Debye 2.07988

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.917

PM7_LUMO_Energy_ev 0.401

PM7_COSMO_Area_square_ang 135.25

PM7_COSMO_Volue_cubic_ang 127.94

PM7_Electron_Affinity_ev -0.401

PM7_Ionization_Energy_ev 10.917

PM7_Energy_Gap_ev 11.318

PM7_Global_Hardness_ev 5.659

PM7_Global_Softness_ev 0.17670966601873123

PM7_Chemical_Potential_ev -5.258

PM7_Electronigativity_ev 5.258

PM7_Back_Donation_Energy_ev -1.41475

PM7_Electrophilicity_ev 2.442707545502739

OPENEYE_Name (2~{R})-2-hydroxybutanoic acid

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

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

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

InChI_3D 1S/C4H8O3/c1-2-3(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:;s2;s1s3;d1;s1;s4;s2;s2;s2;s3;s3;s4;s6;s7;/rC:;-1.5,-2.5981,0;-1,-1.7321,0;-.5,-.866,0;1,0,0;-.5,.866,0;.366,-1.366,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.933,-.616,0;-.25,1.299,0;.799,-1.116,0;

Duplicates ChEBI1148_s0;ChEBI50612;ChEBI50613

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1148_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1148_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1148_s0.sdf

Formula	C₄H₈O₃
MW	104.11
InChIKey	AFENDNXGAFYKQO-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	-0.47
logP	-0.1581
PSA	57.53
MR	24.2756
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.71384
PM7_Total_Energy_ev	-1485.80018
PM7_Electronic_Energy_ev	-5874.32241
PM7_Dipole_Debye	2.07988
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.917
PM7_LUMO_Energy_ev	0.401
PM7_COSMO_Area_square_ang	135.25
PM7_COSMO_Volue_cubic_ang	127.94
PM7_Electron_Affinity_ev	-0.401
PM7_Ionization_Energy_ev	10.917
PM7_Energy_Gap_ev	11.318
PM7_Global_Hardness_ev	5.659
PM7_Global_Softness_ev	0.17670966601873123
PM7_Chemical_Potential_ev	-5.258
PM7_Electronigativity_ev	5.258
PM7_Back_Donation_Energy_ev	-1.41475
PM7_Electrophilicity_ev	2.442707545502739
OPENEYE_Name	(2~{R})-2-hydroxybutanoic acid
SMILES	C(=O)(C(CC)O)O
Canonical_SMILES	CC[C@H](C(=O)O)O
InChI	1/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/f/h6H
InChI_3D	1S/C4H8O3/c1-2-3(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:;s2;s1s3;d1;s1;s4;s2;s2;s2;s3;s3;s4;s6;s7;/rC:;-1.5,-2.5981,0;-1,-1.7321,0;-.5,-.866,0;1,0,0;-.5,.866,0;.366,-1.366,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.933,-.616,0;-.25,1.299,0;.799,-1.116,0;
Duplicates	ChEBI1148_s0;ChEBI50612;ChEBI50613
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1148_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1148_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1148_s0.sdf