CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37127 (12014)

Formula C₅H₈O₂

MW 100.12

InChIKey YYPNJNDODFVZLE-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 2

Unbranched_Chain 1

Chiral_Centers 0

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 0.2

logP 1.0372

PSA 37.3

MR 27.4468

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.7893

PM7_Total_Energy_ev -1313.18972

PM7_Electronic_Energy_ev -5163.2303

PM7_Dipole_Debye 2.79345

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.398

PM7_LUMO_Energy_ev -0.103

PM7_COSMO_Area_square_ang 141.97

PM7_COSMO_Volue_cubic_ang 131.46

PM7_Electron_Affinity_ev 0.103

PM7_Ionization_Energy_ev 10.398

PM7_Energy_Gap_ev 10.295

PM7_Global_Hardness_ev 5.1475

PM7_Global_Softness_ev 0.1942690626517727

PM7_Chemical_Potential_ev -5.2505

PM7_Electronigativity_ev 5.2505

PM7_Back_Donation_Energy_ev -1.286875

PM7_Electrophilicity_ev 2.6777805002428363

OPENEYE_Name 3-methylbut-2-enoic acid

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

Canonical_SMILES CC(=CC(=O)O)C

InChI 1/C5H8O2/c1-4(2)3-5(6)7/h3H,1-2H3,(H,6,7)/f/h6H

InChI_3D 1S/C5H8O2/c1-4(2)3-5(6)7/h3H,1-2H3,(H,6,7)

AuxInfo 1/1/N:4,5,1,2,3,6,7/E:(1,2)(6,7)/F:4,5,1,2,3,7,6/E:(1,2)/rA:15nCCCCCOOHHHHHHHH/rB:d1;s1;s2;s2;d3;s3;s1;s4;s4;s4;s5;s5;s5;s7;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-1.5,-.866,0;-1.5,.866,0;0,1.7321,0;.5,0,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-.25,2.1651,0;

Duplicates ChEBI37127

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37127.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37127.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37127.sdf

Formula	C₅H₈O₂
MW	100.12
InChIKey	YYPNJNDODFVZLE-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	2
Unbranched_Chain	1
Chiral_Centers	0
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	0.2
logP	1.0372
PSA	37.3
MR	27.4468
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.7893
PM7_Total_Energy_ev	-1313.18972
PM7_Electronic_Energy_ev	-5163.2303
PM7_Dipole_Debye	2.79345
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.398
PM7_LUMO_Energy_ev	-0.103
PM7_COSMO_Area_square_ang	141.97
PM7_COSMO_Volue_cubic_ang	131.46
PM7_Electron_Affinity_ev	0.103
PM7_Ionization_Energy_ev	10.398
PM7_Energy_Gap_ev	10.295
PM7_Global_Hardness_ev	5.1475
PM7_Global_Softness_ev	0.1942690626517727
PM7_Chemical_Potential_ev	-5.2505
PM7_Electronigativity_ev	5.2505
PM7_Back_Donation_Energy_ev	-1.286875
PM7_Electrophilicity_ev	2.6777805002428363
OPENEYE_Name	3-methylbut-2-enoic acid
SMILES	C(=C(C)C)C(=O)O
Canonical_SMILES	CC(=CC(=O)O)C
InChI	1/C5H8O2/c1-4(2)3-5(6)7/h3H,1-2H3,(H,6,7)/f/h6H
InChI_3D	1S/C5H8O2/c1-4(2)3-5(6)7/h3H,1-2H3,(H,6,7)
AuxInfo	1/1/N:4,5,1,2,3,6,7/E:(1,2)(6,7)/F:4,5,1,2,3,7,6/E:(1,2)/rA:15nCCCCCOOHHHHHHHH/rB:d1;s1;s2;s2;d3;s3;s1;s4;s4;s4;s5;s5;s5;s7;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-1.5,-.866,0;-1.5,.866,0;0,1.7321,0;.5,0,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-.25,2.1651,0;
Duplicates	ChEBI37127
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37127.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37127.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37127.sdf