CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37070_s0 (12000)

Formula C₅H₁₀O₂

MW 102.13

InChIKey WLAMNBDJUVNPJU-BRMMOCHJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 16

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 0.68

logP 1.1171

PSA 37.3

MR 27.9208

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.93139

PM7_Total_Energy_ev -1340.71221

PM7_Electronic_Energy_ev -5686.54366

PM7_Dipole_Debye 1.88614

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.914

PM7_LUMO_Energy_ev 0.87

PM7_COSMO_Area_square_ang 145.17

PM7_COSMO_Volue_cubic_ang 139.05

PM7_Electron_Affinity_ev -0.87

PM7_Ionization_Energy_ev 10.914

PM7_Energy_Gap_ev 11.784

PM7_Global_Hardness_ev 5.892

PM7_Global_Softness_ev 0.1697216564833673

PM7_Chemical_Potential_ev -5.022

PM7_Electronigativity_ev 5.022

PM7_Back_Donation_Energy_ev -1.473

PM7_Electrophilicity_ev 2.14023116089613

OPENEYE_Name (2~{S})-2-methylbutanoic acid

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

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

InChI 1/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/f/h6H

InChI_3D 1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/t4-/m0/s1

AuxInfo 1/1/N:2,3,4,5,1,6,7/E:(6,7)/F:2,3,4,5,1,7,6/rA:17cCCCCCOOHHHHHHHHHH/rB:;;s2;s1s3s4;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s7;/rC:;-2.2321,.134,0;.366,-1.366,0;-1.366,-.366,0;-.5,-.866,0;1,0,0;-.5,.866,0;-2.4821,-.299,0;-1.9821,.567,0;-2.6651,.384,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.116,.067,0;-1.616,-.799,0;-.75,-1.299,0;-.25,1.299,0;

Duplicates ChEBI37070_s0;ChEBI38655;ChEBI45525

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37070_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37070_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37070_s0.sdf

Formula	C₅H₁₀O₂
MW	102.13
InChIKey	WLAMNBDJUVNPJU-BRMMOCHJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	16
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	0.68
logP	1.1171
PSA	37.3
MR	27.9208
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.93139
PM7_Total_Energy_ev	-1340.71221
PM7_Electronic_Energy_ev	-5686.54366
PM7_Dipole_Debye	1.88614
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.914
PM7_LUMO_Energy_ev	0.87
PM7_COSMO_Area_square_ang	145.17
PM7_COSMO_Volue_cubic_ang	139.05
PM7_Electron_Affinity_ev	-0.87
PM7_Ionization_Energy_ev	10.914
PM7_Energy_Gap_ev	11.784
PM7_Global_Hardness_ev	5.892
PM7_Global_Softness_ev	0.1697216564833673
PM7_Chemical_Potential_ev	-5.022
PM7_Electronigativity_ev	5.022
PM7_Back_Donation_Energy_ev	-1.473
PM7_Electrophilicity_ev	2.14023116089613
OPENEYE_Name	(2~{S})-2-methylbutanoic acid
SMILES	C(=O)(C(C)CC)O
Canonical_SMILES	C[C@H](C(=O)O)CC
InChI	1/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/f/h6H
InChI_3D	1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/t4-/m0/s1
AuxInfo	1/1/N:2,3,4,5,1,6,7/E:(6,7)/F:2,3,4,5,1,7,6/rA:17cCCCCCOOHHHHHHHHHH/rB:;;s2;s1s3s4;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s7;/rC:;-2.2321,.134,0;.366,-1.366,0;-1.366,-.366,0;-.5,-.866,0;1,0,0;-.5,.866,0;-2.4821,-.299,0;-1.9821,.567,0;-2.6651,.384,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.116,.067,0;-1.616,-.799,0;-.75,-1.299,0;-.25,1.299,0;
Duplicates	ChEBI37070_s0;ChEBI38655;ChEBI45525
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37070_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37070_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37070_s0.sdf