CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI45133 (13493)

Formula C₅H₁₀O₂

MW 102.13

InChIKey IUGYQRQAERSCNH-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 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 0.67

logP 1.1171

PSA 37.3

MR 27.6608

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.95046

PM7_Total_Energy_ev -1340.75983

PM7_Electronic_Energy_ev -5780.30258

PM7_Dipole_Debye 2.12976

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.844

PM7_LUMO_Energy_ev 0.879

PM7_COSMO_Area_square_ang 142.28

PM7_COSMO_Volue_cubic_ang 139.52

PM7_Electron_Affinity_ev -0.879

PM7_Ionization_Energy_ev 10.844

PM7_Energy_Gap_ev 11.723

PM7_Global_Hardness_ev 5.8615

PM7_Global_Softness_ev 0.17060479399471126

PM7_Chemical_Potential_ev -4.9825

PM7_Electronigativity_ev 4.9825

PM7_Back_Donation_Energy_ev -1.465375

PM7_Electrophilicity_ev 2.117658129318434

OPENEYE_Name 2,2-dimethylpropanoic acid

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

Canonical_SMILES OC(=O)C(C)(C)C

InChI 1/C5H10O2/c1-5(2,3)4(6)7/h1-3H3,(H,6,7)/f/h6H

InChI_3D 1S/C5H10O2/c1-5(2,3)4(6)7/h1-3H3,(H,6,7)

AuxInfo 1/1/N:2,3,4,1,5,6,7/E:(1,2,3)(6,7)/F:2,3,4,1,5,7,6/E:(1,2,3)/rA:17nCCCCCOOHHHHHHHHHH/rB:;;;s1s2s3s4;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s7;/rC:;-1.366,-.366,0;.366,-1.366,0;-1,-1.7321,0;-.5,-.866,0;1,0,0;-.5,.866,0;-1.116,.067,0;-1.799,-.116,0;-1.616,-.799,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;-.25,1.299,0;

Duplicates ChEBI45133

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045000-0000045249/ChEBI45133.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045000-0000045249/ChEBI45133.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045000-0000045249/ChEBI45133.sdf

Formula	C₅H₁₀O₂
MW	102.13
InChIKey	IUGYQRQAERSCNH-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	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	0.67
logP	1.1171
PSA	37.3
MR	27.6608
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.95046
PM7_Total_Energy_ev	-1340.75983
PM7_Electronic_Energy_ev	-5780.30258
PM7_Dipole_Debye	2.12976
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.844
PM7_LUMO_Energy_ev	0.879
PM7_COSMO_Area_square_ang	142.28
PM7_COSMO_Volue_cubic_ang	139.52
PM7_Electron_Affinity_ev	-0.879
PM7_Ionization_Energy_ev	10.844
PM7_Energy_Gap_ev	11.723
PM7_Global_Hardness_ev	5.8615
PM7_Global_Softness_ev	0.17060479399471126
PM7_Chemical_Potential_ev	-4.9825
PM7_Electronigativity_ev	4.9825
PM7_Back_Donation_Energy_ev	-1.465375
PM7_Electrophilicity_ev	2.117658129318434
OPENEYE_Name	2,2-dimethylpropanoic acid
SMILES	C(=O)(C(C)(C)C)O
Canonical_SMILES	OC(=O)C(C)(C)C
InChI	1/C5H10O2/c1-5(2,3)4(6)7/h1-3H3,(H,6,7)/f/h6H
InChI_3D	1S/C5H10O2/c1-5(2,3)4(6)7/h1-3H3,(H,6,7)
AuxInfo	1/1/N:2,3,4,1,5,6,7/E:(1,2,3)(6,7)/F:2,3,4,1,5,7,6/E:(1,2,3)/rA:17nCCCCCOOHHHHHHHHHH/rB:;;;s1s2s3s4;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s7;/rC:;-1.366,-.366,0;.366,-1.366,0;-1,-1.7321,0;-.5,-.866,0;1,0,0;-.5,.866,0;-1.116,.067,0;-1.799,-.116,0;-1.616,-.799,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;-.25,1.299,0;
Duplicates	ChEBI45133
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045000-0000045249/ChEBI45133.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045000-0000045249/ChEBI45133.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045000-0000045249/ChEBI45133.sdf