CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194194 (107486)

Formula C₂₀H₃₂

MW 272.47

InChIKey XENHETWDODOOQC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 3

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 1

XLogP3 0

XLogP 5.28

logP 6.7619

PSA 0

MR 94.244

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.07064

PM7_Total_Energy_ev -2888.68928

PM7_Electronic_Energy_ev -23519.83314

PM7_Dipole_Debye 0.562

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.071

PM7_LUMO_Energy_ev 1.159

PM7_COSMO_Area_square_ang 350.79

PM7_COSMO_Volue_cubic_ang 419.12

PM7_Electron_Affinity_ev -1.159

PM7_Ionization_Energy_ev 9.071

PM7_Energy_Gap_ev 10.23

PM7_Global_Hardness_ev 5.115

PM7_Global_Softness_ev 0.19550342130987292

PM7_Chemical_Potential_ev -3.956

PM7_Electronigativity_ev 3.956

PM7_Back_Donation_Energy_ev -1.27875

PM7_Electrophilicity_ev 1.5298080156402738

OPENEYE_Name (4~{R})-4-[(4~{E})-5,9-dimethyl-1-methylene-deca-4,8-dienyl]-1-methyl-cyclohexene

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

Canonical_SMILES C/C(=CCCC(=C)[C@@H]1CCC(=CC1)C)/CCC=C(C)C

InChI 1/C20H32/c1-16(2)8-6-9-17(3)10-7-11-19(5)20-14-12-18(4)13-15-20/h8,10,12,20H,5-7,9,11,13-15H2,1-4H3

InChI_3D 1S/C20H32/c1-16(2)8-6-9-17(3)10-7-11-19(5)20-14-12-18(4)13-15-20/h8,10,12,20H,5-7,9,11,13-15H2,1-4H3/b17-10+/t20-/m0/s1

AuxInfo 1/0/N:14,15,16,13,3,18,17,4,20,5,19,1,10,9,11,7,8,2,6,12/E:(1,2)/rA:52cCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4;w5;s1;s2;s10;s6s9s11;s2;s7;s7;s8;s5;s4;s6s17;s8s18;s1;s3;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:-.8675,.4975,0;;-.7873,4.2891,0;-3.7047,6.4079,0;-4.0809,2.822,0;-1.1275,3.3488,0;-2.7202,6.5835,0;-4.7252,3.5868,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;-2.0759,5.8187,0;-2.3801,7.5238,0;-5.7097,3.4112,0;-3.0964,2.9976,0;-4.0449,5.4675,0;-2.112,3.1732,0;-4.385,4.5271,0;-1.3001,.2469,0;-1.1095,4.6715,0;-.2951,4.3769,0;-4.0268,6.7903,0;-4.251,2.3518,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-2.4583,5.4965,0;-1.6935,6.1408,0;-1.7538,5.4363,0;-1.9099,7.3537,0;-2.8502,7.6939,0;-2.21,7.994,0;-5.6219,2.919,0;-5.7975,3.9034,0;-6.2019,3.3234,0;-3.1842,3.4898,0;-3.0086,2.5054,0;-3.5747,5.2974,0;-4.515,5.6376,0;-2.0242,2.6809,0;-2.1998,3.6654,0;-4.8552,4.6972,0;-3.9148,4.3571,0;

Duplicates ChEBI194194

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194194.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194194.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194194.sdf

Formula	C₂₀H₃₂
MW	272.47
InChIKey	XENHETWDODOOQC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	3
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	1
XLogP3	0
XLogP	5.28
logP	6.7619
PSA	0
MR	94.244
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.07064
PM7_Total_Energy_ev	-2888.68928
PM7_Electronic_Energy_ev	-23519.83314
PM7_Dipole_Debye	0.562
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.071
PM7_LUMO_Energy_ev	1.159
PM7_COSMO_Area_square_ang	350.79
PM7_COSMO_Volue_cubic_ang	419.12
PM7_Electron_Affinity_ev	-1.159
PM7_Ionization_Energy_ev	9.071
PM7_Energy_Gap_ev	10.23
PM7_Global_Hardness_ev	5.115
PM7_Global_Softness_ev	0.19550342130987292
PM7_Chemical_Potential_ev	-3.956
PM7_Electronigativity_ev	3.956
PM7_Back_Donation_Energy_ev	-1.27875
PM7_Electrophilicity_ev	1.5298080156402738
OPENEYE_Name	(4~{R})-4-[(4~{E})-5,9-dimethyl-1-methylene-deca-4,8-dienyl]-1-methyl-cyclohexene
SMILES	C1=C(CCC(C1)C(=C)CCC=C(C)CCC=C(C)C)C
Canonical_SMILES	C/C(=CCCC(=C)[C@@H]1CCC(=CC1)C)/CCC=C(C)C
InChI	1/C20H32/c1-16(2)8-6-9-17(3)10-7-11-19(5)20-14-12-18(4)13-15-20/h8,10,12,20H,5-7,9,11,13-15H2,1-4H3
InChI_3D	1S/C20H32/c1-16(2)8-6-9-17(3)10-7-11-19(5)20-14-12-18(4)13-15-20/h8,10,12,20H,5-7,9,11,13-15H2,1-4H3/b17-10+/t20-/m0/s1
AuxInfo	1/0/N:14,15,16,13,3,18,17,4,20,5,19,1,10,9,11,7,8,2,6,12/E:(1,2)/rA:52cCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4;w5;s1;s2;s10;s6s9s11;s2;s7;s7;s8;s5;s4;s6s17;s8s18;s1;s3;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:-.8675,.4975,0;;-.7873,4.2891,0;-3.7047,6.4079,0;-4.0809,2.822,0;-1.1275,3.3488,0;-2.7202,6.5835,0;-4.7252,3.5868,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;-2.0759,5.8187,0;-2.3801,7.5238,0;-5.7097,3.4112,0;-3.0964,2.9976,0;-4.0449,5.4675,0;-2.112,3.1732,0;-4.385,4.5271,0;-1.3001,.2469,0;-1.1095,4.6715,0;-.2951,4.3769,0;-4.0268,6.7903,0;-4.251,2.3518,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-2.4583,5.4965,0;-1.6935,6.1408,0;-1.7538,5.4363,0;-1.9099,7.3537,0;-2.8502,7.6939,0;-2.21,7.994,0;-5.6219,2.919,0;-5.7975,3.9034,0;-6.2019,3.3234,0;-3.1842,3.4898,0;-3.0086,2.5054,0;-3.5747,5.2974,0;-4.515,5.6376,0;-2.0242,2.6809,0;-2.1998,3.6654,0;-4.8552,4.6972,0;-3.9148,4.3571,0;
Duplicates	ChEBI194194
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194194.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194194.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194194.sdf