CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28798 (8412)

Formula C₅H₁₀

MW 70.13

InChIKey BKOOMYPCSUNDGP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 0

Unbranched_Chain 2

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 1.77

logP 1.9725

PSA 0

MR 25.675

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.6697

PM7_Total_Energy_ev -749.31515

PM7_Electronic_Energy_ev -3091.85107

PM7_Dipole_Debye 0.43058

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.214

PM7_LUMO_Energy_ev 1.386

PM7_COSMO_Area_square_ang 128.54

PM7_COSMO_Volue_cubic_ang 115.94

PM7_Electron_Affinity_ev -1.386

PM7_Ionization_Energy_ev 9.214

PM7_Energy_Gap_ev 10.6

PM7_Global_Hardness_ev 5.3

PM7_Global_Softness_ev 0.18867924528301888

PM7_Chemical_Potential_ev -3.914

PM7_Electronigativity_ev 3.914

PM7_Back_Donation_Energy_ev -1.325

PM7_Electrophilicity_ev 1.445226037735849

OPENEYE_Name 2-methylbut-2-ene

SMILES C(=C(C)C)C

Canonical_SMILES CC=C(C)C

InChI 1/C5H10/c1-4-5(2)3/h4H,1-3H3

InChI_3D 1S/C5H10/c1-4-5(2)3/h4H,1-3H3

AuxInfo 1/0/N:3,4,5,1,2/E:(2,3)/rA:15nCCCCCHHHHHHHHHH/rB:d1;s1;s2;s2;s1;s3;s3;s3;s4;s4;s4;s5;s5;s5;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-1.5,-.866,0;.5,0,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;

Duplicates ChEBI28798;ChEBI53406;ChEBI77916

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28798.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28798.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28798.sdf

Formula	C₅H₁₀
MW	70.13
InChIKey	BKOOMYPCSUNDGP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	0
Unbranched_Chain	2
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	1.77
logP	1.9725
PSA	0
MR	25.675
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.6697
PM7_Total_Energy_ev	-749.31515
PM7_Electronic_Energy_ev	-3091.85107
PM7_Dipole_Debye	0.43058
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.214
PM7_LUMO_Energy_ev	1.386
PM7_COSMO_Area_square_ang	128.54
PM7_COSMO_Volue_cubic_ang	115.94
PM7_Electron_Affinity_ev	-1.386
PM7_Ionization_Energy_ev	9.214
PM7_Energy_Gap_ev	10.6
PM7_Global_Hardness_ev	5.3
PM7_Global_Softness_ev	0.18867924528301888
PM7_Chemical_Potential_ev	-3.914
PM7_Electronigativity_ev	3.914
PM7_Back_Donation_Energy_ev	-1.325
PM7_Electrophilicity_ev	1.445226037735849
OPENEYE_Name	2-methylbut-2-ene
SMILES	C(=C(C)C)C
Canonical_SMILES	CC=C(C)C
InChI	1/C5H10/c1-4-5(2)3/h4H,1-3H3
InChI_3D	1S/C5H10/c1-4-5(2)3/h4H,1-3H3
AuxInfo	1/0/N:3,4,5,1,2/E:(2,3)/rA:15nCCCCCHHHHHHHHHH/rB:d1;s1;s2;s2;s1;s3;s3;s3;s4;s4;s4;s5;s5;s5;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-1.5,-.866,0;.5,0,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;
Duplicates	ChEBI28798;ChEBI53406;ChEBI77916
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28798.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28798.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28798.sdf