CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187185 (101627)

Formula C₉H₁₆

MW 124.23

InChIKey KKKHJDOOIQCWIL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 3

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 3.45

logP 3.1648

PSA 0

MR 44.429

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.18046

PM7_Total_Energy_ev -1321.23806

PM7_Electronic_Energy_ev -7252.67387

PM7_Dipole_Debye 0.83202

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.612

PM7_LUMO_Energy_ev 1.051

PM7_COSMO_Area_square_ang 195.59

PM7_COSMO_Volue_cubic_ang 199.74

PM7_Electron_Affinity_ev -1.051

PM7_Ionization_Energy_ev 9.612

PM7_Energy_Gap_ev 10.663

PM7_Global_Hardness_ev 5.3315

PM7_Global_Softness_ev 0.18756447528838038

PM7_Chemical_Potential_ev -4.2805

PM7_Electronigativity_ev 4.2805

PM7_Back_Donation_Energy_ev -1.332875

PM7_Electrophilicity_ev 1.71834195348401

OPENEYE_Name (~{E})-6-methyl-5-methylene-hept-2-ene

SMILES C=C(CC=CC)C(C)C

Canonical_SMILES C/C=C/CC(=C)C(C)C

InChI 1/C9H16/c1-5-6-7-9(4)8(2)3/h5-6,8H,4,7H2,1-3H3

InChI_3D 1S/C9H16/c1-5-6-7-9(4)8(2)3/h5-6,8H,4,7H2,1-3H3/b6-5+

AuxInfo 1/0/N:5,6,7,1,2,3,8,9,4/E:(2,3)/rA:25nCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;w2;d1;s2;;;s3s4;s4s6s7;s1;s1;s2;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;/rC:;3,1.7321,0;2,1.7321,0;1,0,0;3.5,2.5981,0;.634,-1.366,0;2.366,-.366,0;1.5,.866,0;1.5,-.866,0;-.25,-.433,0;-.25,.433,0;3.25,1.299,0;1.75,2.1651,0;3.067,2.8481,0;3.933,2.3481,0;3.75,3.0311,0;.384,-.933,0;.201,-1.616,0;.884,-1.799,0;2.616,-.799,0;2.116,.067,0;2.799,-.116,0;1.933,.616,0;1.067,1.116,0;1.75,-1.299,0;

Duplicates ChEBI187185

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187185.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187185.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187185.sdf

Formula	C₉H₁₆
MW	124.23
InChIKey	KKKHJDOOIQCWIL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	3
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	3.45
logP	3.1648
PSA	0
MR	44.429
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.18046
PM7_Total_Energy_ev	-1321.23806
PM7_Electronic_Energy_ev	-7252.67387
PM7_Dipole_Debye	0.83202
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.612
PM7_LUMO_Energy_ev	1.051
PM7_COSMO_Area_square_ang	195.59
PM7_COSMO_Volue_cubic_ang	199.74
PM7_Electron_Affinity_ev	-1.051
PM7_Ionization_Energy_ev	9.612
PM7_Energy_Gap_ev	10.663
PM7_Global_Hardness_ev	5.3315
PM7_Global_Softness_ev	0.18756447528838038
PM7_Chemical_Potential_ev	-4.2805
PM7_Electronigativity_ev	4.2805
PM7_Back_Donation_Energy_ev	-1.332875
PM7_Electrophilicity_ev	1.71834195348401
OPENEYE_Name	(~{E})-6-methyl-5-methylene-hept-2-ene
SMILES	C=C(CC=CC)C(C)C
Canonical_SMILES	C/C=C/CC(=C)C(C)C
InChI	1/C9H16/c1-5-6-7-9(4)8(2)3/h5-6,8H,4,7H2,1-3H3
InChI_3D	1S/C9H16/c1-5-6-7-9(4)8(2)3/h5-6,8H,4,7H2,1-3H3/b6-5+
AuxInfo	1/0/N:5,6,7,1,2,3,8,9,4/E:(2,3)/rA:25nCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;w2;d1;s2;;;s3s4;s4s6s7;s1;s1;s2;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;/rC:;3,1.7321,0;2,1.7321,0;1,0,0;3.5,2.5981,0;.634,-1.366,0;2.366,-.366,0;1.5,.866,0;1.5,-.866,0;-.25,-.433,0;-.25,.433,0;3.25,1.299,0;1.75,2.1651,0;3.067,2.8481,0;3.933,2.3481,0;3.75,3.0311,0;.384,-.933,0;.201,-1.616,0;.884,-1.799,0;2.616,-.799,0;2.116,.067,0;2.799,-.116,0;1.933,.616,0;1.067,1.116,0;1.75,-1.299,0;
Duplicates	ChEBI187185
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187185.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187185.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187185.sdf