CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30358 (8880)

Formula C₅H₁₂

MW 72.15

InChIKey CRSOQBOWXPBRES-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 0

XLogP3 0

XLogP 2.83

logP 2.0524

PSA 0

MR 25.889

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.50722

PM7_Total_Energy_ev -776.96394

PM7_Electronic_Energy_ev -3534.80545

PM7_Dipole_Debye 0.00035

PM7_Point_Group Td

PM7_HOMO_Energy_ev -11.377

PM7_LUMO_Energy_ev 4.292

PM7_COSMO_Area_square_ang 129.91

PM7_COSMO_Volue_cubic_ang 124.89

PM7_Electron_Affinity_ev -4.292

PM7_Ionization_Energy_ev 11.377

PM7_Energy_Gap_ev 15.669

PM7_Global_Hardness_ev 7.8345

PM7_Global_Softness_ev 0.12764056417129363

PM7_Chemical_Potential_ev -3.5425

PM7_Electronigativity_ev 3.5425

PM7_Back_Donation_Energy_ev -1.958625

PM7_Electrophilicity_ev 0.8009002648541707

OPENEYE_Name neopentane

SMILES CC(C)(C)C

Canonical_SMILES CC(C)(C)C

InChI 1/C5H12/c1-5(2,3)4/h1-4H3

InChI_3D 1S/C5H12/c1-5(2,3)4/h1-4H3

AuxInfo 1/0/N:1,2,3,4,5/E:(1,2,3,4)/rA:17nCCCCCHHHHHHHHHHHH/rB:;;;s1s2s3s4;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;/rC:;-1,1,0;1,1,0;0,2,0;0,1,0;.5,0,0;0,-.5,0;-.5,0,0;-1,1.5,0;-1,.5,0;-1.5,1,0;1,.5,0;1,1.5,0;1.5,1,0;-.5,2,0;0,2.5,0;.5,2,0;

Duplicates ChEBI30358

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30358.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30358.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30358.sdf

Formula	C₅H₁₂
MW	72.15
InChIKey	CRSOQBOWXPBRES-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	0
XLogP3	0
XLogP	2.83
logP	2.0524
PSA	0
MR	25.889
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.50722
PM7_Total_Energy_ev	-776.96394
PM7_Electronic_Energy_ev	-3534.80545
PM7_Dipole_Debye	0.00035
PM7_Point_Group	Td
PM7_HOMO_Energy_ev	-11.377
PM7_LUMO_Energy_ev	4.292
PM7_COSMO_Area_square_ang	129.91
PM7_COSMO_Volue_cubic_ang	124.89
PM7_Electron_Affinity_ev	-4.292
PM7_Ionization_Energy_ev	11.377
PM7_Energy_Gap_ev	15.669
PM7_Global_Hardness_ev	7.8345
PM7_Global_Softness_ev	0.12764056417129363
PM7_Chemical_Potential_ev	-3.5425
PM7_Electronigativity_ev	3.5425
PM7_Back_Donation_Energy_ev	-1.958625
PM7_Electrophilicity_ev	0.8009002648541707
OPENEYE_Name	neopentane
SMILES	CC(C)(C)C
Canonical_SMILES	CC(C)(C)C
InChI	1/C5H12/c1-5(2,3)4/h1-4H3
InChI_3D	1S/C5H12/c1-5(2,3)4/h1-4H3
AuxInfo	1/0/N:1,2,3,4,5/E:(1,2,3,4)/rA:17nCCCCCHHHHHHHHHHHH/rB:;;;s1s2s3s4;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;/rC:;-1,1,0;1,1,0;0,2,0;0,1,0;.5,0,0;0,-.5,0;-.5,0,0;-1,1.5,0;-1,.5,0;-1.5,1,0;1,.5,0;1,1.5,0;1.5,1,0;-.5,2,0;0,2.5,0;.5,2,0;
Duplicates	ChEBI30358
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30358.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30358.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30358.sdf