CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180391_s0 (96245)

Formula C₆H₁₀O₂

MW 114.14

InChIKey QNPZXLANENFTFK-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 4

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 0.59

logP 1.2832

PSA 37.3

MR 32.2538

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.23042

PM7_Total_Energy_ev -1462.76163

PM7_Electronic_Energy_ev -6437.24866

PM7_Dipole_Debye 2.21645

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.42

PM7_LUMO_Energy_ev 0.765

PM7_COSMO_Area_square_ang 160.1

PM7_COSMO_Volue_cubic_ang 157.62

PM7_Electron_Affinity_ev -0.765

PM7_Ionization_Energy_ev 10.42

PM7_Energy_Gap_ev 11.185

PM7_Global_Hardness_ev 5.5925

PM7_Global_Softness_ev 0.17881090746535538

PM7_Chemical_Potential_ev -4.8275

PM7_Electronigativity_ev 4.8275

PM7_Back_Donation_Energy_ev -1.398125

PM7_Electrophilicity_ev 2.0835723066607064

OPENEYE_Name (3~{R})-3-methylpent-4-enoic acid

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

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

InChI 1/C6H10O2/c1-3-5(2)4-6(7)8/h3,5H,1,4H2,2H3,(H,7,8)/f/h7H

InChI_3D 1S/C6H10O2/c1-3-5(2)4-6(7)8/h3,5H,1,4H2,2H3,(H,7,8)/t5-/m0/s1

AuxInfo 1/1/N:1,4,2,5,6,3,7,8/E:(7,8)/F:1,4,2,5,6,3,8,7/rA:18cCCCCCCOOHHHHHHHHHH/rB:d1;;;s3;s2s4s5;d3;s3;s1;s1;s2;s4;s4;s4;s5;s5;s6;s8;/rC:;1,0,0;3.2321,-.134,0;.634,1.366,0;2.366,.366,0;1.5,.866,0;3.2321,-1.134,0;4.0981,.366,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;.884,1.799,0;.384,.933,0;.201,1.616,0;2.116,-.067,0;2.616,.799,0;1.75,1.299,0;4.5311,.116,0;

Duplicates ChEBI180391_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180391_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180391_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180391_s0.sdf

Formula	C₆H₁₀O₂
MW	114.14
InChIKey	QNPZXLANENFTFK-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	4
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	0.59
logP	1.2832
PSA	37.3
MR	32.2538
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.23042
PM7_Total_Energy_ev	-1462.76163
PM7_Electronic_Energy_ev	-6437.24866
PM7_Dipole_Debye	2.21645
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.42
PM7_LUMO_Energy_ev	0.765
PM7_COSMO_Area_square_ang	160.1
PM7_COSMO_Volue_cubic_ang	157.62
PM7_Electron_Affinity_ev	-0.765
PM7_Ionization_Energy_ev	10.42
PM7_Energy_Gap_ev	11.185
PM7_Global_Hardness_ev	5.5925
PM7_Global_Softness_ev	0.17881090746535538
PM7_Chemical_Potential_ev	-4.8275
PM7_Electronigativity_ev	4.8275
PM7_Back_Donation_Energy_ev	-1.398125
PM7_Electrophilicity_ev	2.0835723066607064
OPENEYE_Name	(3~{R})-3-methylpent-4-enoic acid
SMILES	C=CC(C)CC(=O)O
Canonical_SMILES	C[C@@H](C=C)CC(=O)O
InChI	1/C6H10O2/c1-3-5(2)4-6(7)8/h3,5H,1,4H2,2H3,(H,7,8)/f/h7H
InChI_3D	1S/C6H10O2/c1-3-5(2)4-6(7)8/h3,5H,1,4H2,2H3,(H,7,8)/t5-/m0/s1
AuxInfo	1/1/N:1,4,2,5,6,3,7,8/E:(7,8)/F:1,4,2,5,6,3,8,7/rA:18cCCCCCCOOHHHHHHHHHH/rB:d1;;;s3;s2s4s5;d3;s3;s1;s1;s2;s4;s4;s4;s5;s5;s6;s8;/rC:;1,0,0;3.2321,-.134,0;.634,1.366,0;2.366,.366,0;1.5,.866,0;3.2321,-1.134,0;4.0981,.366,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;.884,1.799,0;.384,.933,0;.201,1.616,0;2.116,-.067,0;2.616,.799,0;1.75,1.299,0;4.5311,.116,0;
Duplicates	ChEBI180391_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180391_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180391_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180391_s0.sdf