CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48695_s0 (14090)

Formula C₁₂H₁₈

MW 162.27

InChIKey MJKUGGUMXIPHOW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

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 3.91

logP 3.721

PSA 0

MR 56.002

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.54798

PM7_Total_Energy_ev -1716.07909

PM7_Electronic_Energy_ev -11137.47903

PM7_Dipole_Debye 0.84194

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.272

PM7_LUMO_Energy_ev 0.461

PM7_COSMO_Area_square_ang 217.65

PM7_COSMO_Volue_cubic_ang 245.65

PM7_Electron_Affinity_ev -0.461

PM7_Ionization_Energy_ev 9.272

PM7_Energy_Gap_ev 9.733

PM7_Global_Hardness_ev 4.8665

PM7_Global_Softness_ev 0.20548648926333093

PM7_Chemical_Potential_ev -4.4055

PM7_Electronigativity_ev 4.4055

PM7_Back_Donation_Energy_ev -1.216625

PM7_Electrophilicity_ev 1.9940850970923663

OPENEYE_Name (4~{S})-1,5,5-trimethyl-4-(1-methyleneallyl)cyclopentene

SMILES C1=C(C(C(C1)C(=C)C=C)(C)C)C

Canonical_SMILES C=CC(=C)[C@@H]1CC=C(C1(C)C)C

InChI 1/C12H18/c1-6-9(2)11-8-7-10(3)12(11,4)5/h6-7,11H,1-2,8H2,3-5H3

InChI_3D 1S/C12H18/c1-6-9(2)11-8-7-10(3)12(11,4)5/h6-7,11H,1-2,8H2,3-5H3/t11-/m0/s1

AuxInfo 1/0/N:3,4,10,11,12,5,1,7,6,2,8,9/E:(4,5)/rA:30cCCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;d4s5;s1;s6s7;s2s8;s2;s9;s9;s1;s3;s3;s4;s4;s5;s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;-1.0014,0,0;1.0277,4.5387,0;1.6474,2.6371,0;.3592,3.7949,0;.6691,2.8442,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;-2.0319,-1.4144,0;-2.9071,.2411,0;-2.185,2.4662,0;.2934,-.4048,0;.8728,5.0141,0;1.5169,4.4352,0;1.9817,3.009,0;1.8024,2.1617,0;-.1299,3.8984,0;.5621,1.3847,0;.7681,.7478,0;-.8361,1.9134,0;-1.6278,-1.7088,0;-2.3263,-1.8185,0;-2.436,-1.12,0;-2.704,-.2158,0;-3.364,.038,0;-3.1101,.698,0;-1.7524,2.7168,0;-2.4356,2.8989,0;-2.6177,2.2156,0;

Duplicates ChEBI48695_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48695_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48695_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48695_s0.sdf

Formula	C₁₂H₁₈
MW	162.27
InChIKey	MJKUGGUMXIPHOW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
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	3.91
logP	3.721
PSA	0
MR	56.002
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.54798
PM7_Total_Energy_ev	-1716.07909
PM7_Electronic_Energy_ev	-11137.47903
PM7_Dipole_Debye	0.84194
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.272
PM7_LUMO_Energy_ev	0.461
PM7_COSMO_Area_square_ang	217.65
PM7_COSMO_Volue_cubic_ang	245.65
PM7_Electron_Affinity_ev	-0.461
PM7_Ionization_Energy_ev	9.272
PM7_Energy_Gap_ev	9.733
PM7_Global_Hardness_ev	4.8665
PM7_Global_Softness_ev	0.20548648926333093
PM7_Chemical_Potential_ev	-4.4055
PM7_Electronigativity_ev	4.4055
PM7_Back_Donation_Energy_ev	-1.216625
PM7_Electrophilicity_ev	1.9940850970923663
OPENEYE_Name	(4~{S})-1,5,5-trimethyl-4-(1-methyleneallyl)cyclopentene
SMILES	C1=C(C(C(C1)C(=C)C=C)(C)C)C
Canonical_SMILES	C=CC(=C)[C@@H]1CC=C(C1(C)C)C
InChI	1/C12H18/c1-6-9(2)11-8-7-10(3)12(11,4)5/h6-7,11H,1-2,8H2,3-5H3
InChI_3D	1S/C12H18/c1-6-9(2)11-8-7-10(3)12(11,4)5/h6-7,11H,1-2,8H2,3-5H3/t11-/m0/s1
AuxInfo	1/0/N:3,4,10,11,12,5,1,7,6,2,8,9/E:(4,5)/rA:30cCCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;d4s5;s1;s6s7;s2s8;s2;s9;s9;s1;s3;s3;s4;s4;s5;s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;-1.0014,0,0;1.0277,4.5387,0;1.6474,2.6371,0;.3592,3.7949,0;.6691,2.8442,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;-2.0319,-1.4144,0;-2.9071,.2411,0;-2.185,2.4662,0;.2934,-.4048,0;.8728,5.0141,0;1.5169,4.4352,0;1.9817,3.009,0;1.8024,2.1617,0;-.1299,3.8984,0;.5621,1.3847,0;.7681,.7478,0;-.8361,1.9134,0;-1.6278,-1.7088,0;-2.3263,-1.8185,0;-2.436,-1.12,0;-2.704,-.2158,0;-3.364,.038,0;-3.1101,.698,0;-1.7524,2.7168,0;-2.4356,2.8989,0;-2.6177,2.2156,0;
Duplicates	ChEBI48695_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48695_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48695_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48695_s0.sdf