CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193604_s0 (106917)

Formula C₅H₈O₂

MW 100.12

InChIKey GQWNPIKWYPQUPI-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 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.5

logP 0.8931

PSA 37.3

MR 27.4468

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.33206

PM7_Total_Energy_ev -1312.77567

PM7_Electronic_Energy_ev -5225.56019

PM7_Dipole_Debye 1.91323

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.553

PM7_LUMO_Energy_ev 0.584

PM7_COSMO_Area_square_ang 143.38

PM7_COSMO_Volue_cubic_ang 134.27

PM7_Electron_Affinity_ev -0.584

PM7_Ionization_Energy_ev 10.553

PM7_Energy_Gap_ev 11.137

PM7_Global_Hardness_ev 5.5685

PM7_Global_Softness_ev 0.17958157493041213

PM7_Chemical_Potential_ev -4.9845

PM7_Electronigativity_ev 4.9845

PM7_Back_Donation_Energy_ev -1.392125

PM7_Electrophilicity_ev 2.2308736868097334

OPENEYE_Name (2~{S})-2-methylbut-3-enoic acid

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

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

InChI 1/C5H8O2/c1-3-4(2)5(6)7/h3-4H,1H2,2H3,(H,6,7)/f/h6H

InChI_3D 1S/C5H8O2/c1-3-4(2)5(6)7/h3-4H,1H2,2H3,(H,6,7)/t4-/m0/s1

AuxInfo 1/1/N:1,4,2,5,3,6,7/E:(6,7)/F:1,4,2,5,3,7,6/rA:15cCCCCCOOHHHHHHHH/rB:d1;;;s2s3s4;d3;s3;s1;s1;s2;s4;s4;s4;s5;s7;/rC:;1,0,0;2,1.7321,0;2.366,.366,0;1.5,.866,0;1.5,2.5981,0;3,1.7321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;2.116,-.067,0;2.616,.799,0;2.799,.116,0;1.067,1.116,0;3.25,2.1651,0;

Duplicates ChEBI193604_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193604_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193604_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193604_s0.sdf

Formula	C₅H₈O₂
MW	100.12
InChIKey	GQWNPIKWYPQUPI-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	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.5
logP	0.8931
PSA	37.3
MR	27.4468
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.33206
PM7_Total_Energy_ev	-1312.77567
PM7_Electronic_Energy_ev	-5225.56019
PM7_Dipole_Debye	1.91323
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.553
PM7_LUMO_Energy_ev	0.584
PM7_COSMO_Area_square_ang	143.38
PM7_COSMO_Volue_cubic_ang	134.27
PM7_Electron_Affinity_ev	-0.584
PM7_Ionization_Energy_ev	10.553
PM7_Energy_Gap_ev	11.137
PM7_Global_Hardness_ev	5.5685
PM7_Global_Softness_ev	0.17958157493041213
PM7_Chemical_Potential_ev	-4.9845
PM7_Electronigativity_ev	4.9845
PM7_Back_Donation_Energy_ev	-1.392125
PM7_Electrophilicity_ev	2.2308736868097334
OPENEYE_Name	(2~{S})-2-methylbut-3-enoic acid
SMILES	C=CC(C(=O)O)C
Canonical_SMILES	C[C@H](C(=O)O)C=C
InChI	1/C5H8O2/c1-3-4(2)5(6)7/h3-4H,1H2,2H3,(H,6,7)/f/h6H
InChI_3D	1S/C5H8O2/c1-3-4(2)5(6)7/h3-4H,1H2,2H3,(H,6,7)/t4-/m0/s1
AuxInfo	1/1/N:1,4,2,5,3,6,7/E:(6,7)/F:1,4,2,5,3,7,6/rA:15cCCCCCOOHHHHHHHH/rB:d1;;;s2s3s4;d3;s3;s1;s1;s2;s4;s4;s4;s5;s7;/rC:;1,0,0;2,1.7321,0;2.366,.366,0;1.5,.866,0;1.5,2.5981,0;3,1.7321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;2.116,-.067,0;2.616,.799,0;2.799,.116,0;1.067,1.116,0;3.25,2.1651,0;
Duplicates	ChEBI193604_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193604_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193604_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193604_s0.sdf