CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI43907 (13291)

Formula C₄H₈

MW 56.11

InChIKey VQTUBCCKSQIDNK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 4

Number_Rings 0

Number_Bonds 11

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 1.57

logP 1.5824

PSA 0

MR 20.868

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.12941

PM7_Total_Energy_ev -599.24562

PM7_Electronic_Energy_ev -2195.10491

PM7_Dipole_Debye 0.93982

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.707

PM7_LUMO_Energy_ev 1.277

PM7_COSMO_Area_square_ang 110.57

PM7_COSMO_Volue_cubic_ang 96.02

PM7_Electron_Affinity_ev -1.277

PM7_Ionization_Energy_ev 9.707

PM7_Energy_Gap_ev 10.984

PM7_Global_Hardness_ev 5.492

PM7_Global_Softness_ev 0.1820830298616169

PM7_Chemical_Potential_ev -4.215

PM7_Electronigativity_ev 4.215

PM7_Back_Donation_Energy_ev -1.373

PM7_Electrophilicity_ev 1.6174640386016024

OPENEYE_Name 2-methylprop-1-ene

SMILES C=C(C)C

Canonical_SMILES CC(=C)C

InChI 1/C4H8/c1-4(2)3/h1H2,2-3H3

InChI_3D 1S/C4H8/c1-4(2)3/h1H2,2-3H3

AuxInfo 1/0/N:1,3,4,2/E:(2,3)/rA:12nCCCCHHHHHHHH/rB:d1;s2;s2;s1;s1;s3;s3;s3;s4;s4;s4;/rC:;1,0,0;1.5,.866,0;1.5,-.866,0;-.25,-.433,0;-.25,.433,0;1.933,.616,0;1.067,1.116,0;1.75,1.299,0;1.933,-.616,0;1.067,-1.116,0;1.75,-1.299,0;

Duplicates ChEBI43907;ChEBI186868_m1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43907.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43907.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43907.sdf

Formula	C₄H₈
MW	56.11
InChIKey	VQTUBCCKSQIDNK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	4
Number_Rings	0
Number_Bonds	11
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	1.57
logP	1.5824
PSA	0
MR	20.868
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.12941
PM7_Total_Energy_ev	-599.24562
PM7_Electronic_Energy_ev	-2195.10491
PM7_Dipole_Debye	0.93982
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.707
PM7_LUMO_Energy_ev	1.277
PM7_COSMO_Area_square_ang	110.57
PM7_COSMO_Volue_cubic_ang	96.02
PM7_Electron_Affinity_ev	-1.277
PM7_Ionization_Energy_ev	9.707
PM7_Energy_Gap_ev	10.984
PM7_Global_Hardness_ev	5.492
PM7_Global_Softness_ev	0.1820830298616169
PM7_Chemical_Potential_ev	-4.215
PM7_Electronigativity_ev	4.215
PM7_Back_Donation_Energy_ev	-1.373
PM7_Electrophilicity_ev	1.6174640386016024
OPENEYE_Name	2-methylprop-1-ene
SMILES	C=C(C)C
Canonical_SMILES	CC(=C)C
InChI	1/C4H8/c1-4(2)3/h1H2,2-3H3
InChI_3D	1S/C4H8/c1-4(2)3/h1H2,2-3H3
AuxInfo	1/0/N:1,3,4,2/E:(2,3)/rA:12nCCCCHHHHHHHH/rB:d1;s2;s2;s1;s1;s3;s3;s3;s4;s4;s4;/rC:;1,0,0;1.5,.866,0;1.5,-.866,0;-.25,-.433,0;-.25,.433,0;1.933,.616,0;1.067,1.116,0;1.75,1.299,0;1.933,-.616,0;1.067,-1.116,0;1.75,-1.299,0;
Duplicates	ChEBI43907;ChEBI186868_m1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43907.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43907.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43907.sdf