CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37808 (12162)

Formula C₄H₁₀

MW 58.12

InChIKey IJDNQMDRQITEOD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 4

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 1

Unbranched_Chain 4

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 2.45

logP 1.8064

PSA 0

MR 21.342

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.73296

PM7_Total_Energy_ev -626.88079

PM7_Electronic_Energy_ev -2467.16835

PM7_Dipole_Debye 0.00012

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -11.228

PM7_LUMO_Energy_ev 4.118

PM7_COSMO_Area_square_ang 115.76

PM7_COSMO_Volue_cubic_ang 100.73

PM7_Electron_Affinity_ev -4.118

PM7_Ionization_Energy_ev 11.228

PM7_Energy_Gap_ev 15.346

PM7_Global_Hardness_ev 7.673

PM7_Global_Softness_ev 0.1303271210738955

PM7_Chemical_Potential_ev -3.555

PM7_Electronigativity_ev 3.555

PM7_Back_Donation_Energy_ev -1.91825

PM7_Electrophilicity_ev 0.8235387071549589

OPENEYE_Name butane

SMILES CCCC

Canonical_SMILES CCCC

InChI 1/C4H10/c1-3-4-2/h3-4H2,1-2H3

InChI_3D 1S/C4H10/c1-3-4-2/h3-4H2,1-2H3

AuxInfo 1/0/N:1,2,3,4/E:(1,2)(3,4)/rA:14nCCCCHHHHHHHHHH/rB:;s1;s2s3;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;/rC:;2,1,0;0,1,0;1,1,0;.5,0,0;0,-.5,0;-.5,0,0;2,1.5,0;2,.5,0;2.5,1,0;0,1.5,0;-.5,1,0;1,.5,0;1,1.5,0;

Duplicates ChEBI37808

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37808.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37808.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37808.sdf

Formula	C₄H₁₀
MW	58.12
InChIKey	IJDNQMDRQITEOD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	4
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	1
Unbranched_Chain	4
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	2.45
logP	1.8064
PSA	0
MR	21.342
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.73296
PM7_Total_Energy_ev	-626.88079
PM7_Electronic_Energy_ev	-2467.16835
PM7_Dipole_Debye	0.00012
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-11.228
PM7_LUMO_Energy_ev	4.118
PM7_COSMO_Area_square_ang	115.76
PM7_COSMO_Volue_cubic_ang	100.73
PM7_Electron_Affinity_ev	-4.118
PM7_Ionization_Energy_ev	11.228
PM7_Energy_Gap_ev	15.346
PM7_Global_Hardness_ev	7.673
PM7_Global_Softness_ev	0.1303271210738955
PM7_Chemical_Potential_ev	-3.555
PM7_Electronigativity_ev	3.555
PM7_Back_Donation_Energy_ev	-1.91825
PM7_Electrophilicity_ev	0.8235387071549589
OPENEYE_Name	butane
SMILES	CCCC
Canonical_SMILES	CCCC
InChI	1/C4H10/c1-3-4-2/h3-4H2,1-2H3
InChI_3D	1S/C4H10/c1-3-4-2/h3-4H2,1-2H3
AuxInfo	1/0/N:1,2,3,4/E:(1,2)(3,4)/rA:14nCCCCHHHHHHHHHH/rB:;s1;s2s3;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;/rC:;2,1,0;0,1,0;1,1,0;.5,0,0;0,-.5,0;-.5,0,0;2,1.5,0;2,.5,0;2.5,1,0;0,1.5,0;-.5,1,0;1,.5,0;1,1.5,0;
Duplicates	ChEBI37808
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37808.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37808.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37808.sdf