CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191730_s0 (105490)

Formula C₂₀H₃₂

MW 272.47

InChIKey GJYJYFHBOBUTBY-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 -12.10655

PM7_Total_Energy_ev -2888.71338

PM7_Electronic_Energy_ev -22823.87506

PM7_Dipole_Debye 1.41951

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.1

PM7_LUMO_Energy_ev 1.142

PM7_COSMO_Area_square_ang 369.94

PM7_COSMO_Volue_cubic_ang 415.25

PM7_Electron_Affinity_ev -1.142

PM7_Ionization_Energy_ev 9.1

PM7_Energy_Gap_ev 10.242

PM7_Global_Hardness_ev 5.121

PM7_Global_Softness_ev 0.19527436047646943

PM7_Chemical_Potential_ev -3.979

PM7_Electronigativity_ev 3.979

PM7_Back_Donation_Energy_ev -1.28025

PM7_Electrophilicity_ev 1.545834895528217

OPENEYE_Name (4~{R})-4-(5-methyl-1-methylene-hex-4-enyl)-1-(4-methylpent-3-enyl)cyclohexene

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

Canonical_SMILES CC(=CCCC1=CC[C@@H](CC1)C(=C)CCC=C(C)C)C

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

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

AuxInfo 1/0/N:15,16,13,14,3,19,18,5,4,20,17,1,10,9,11,8,7,6,2,12/E:(1,2)(3,4)/rA:52cCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4;d5;s1;s2;s10;s6s9s11;s7;s7;s8;s8;s2;s4s17;s5;s6s19;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;;-2.112,3.1732,0;0,-3,0;-.107,6.1699,0;-1.1275,3.3488,0;-.866,-3.5,0;.8775,6.3454,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-.866,-4.5,0;-1.7321,-3,0;1.2176,7.2858,0;1.5218,5.5807,0;0,-1,0;0,-2,0;-.4472,5.2295,0;-.7873,4.2891,0;-1.3001,.2469,0;-2.4341,3.5556,0;-2.2821,2.703,0;.433,-3.25,0;-.4291,6.5522,0;-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;-.366,-4.5,0;-1.366,-4.5,0;-.866,-5,0;-1.9821,-3.433,0;-1.4821,-2.567,0;-2.1651,-2.75,0;.7475,7.4559,0;1.6878,7.1157,0;1.3877,7.756,0;1.9041,5.9028,0;1.1394,5.2585,0;1.8439,5.1983,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.5,-2,0;-.9174,5.3996,0;.023,5.0594,0;-.3172,4.119,0;-1.2575,4.4592,0;

Duplicates ChEBI191730_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191730_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191730_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191730_s0.sdf

Formula	C₂₀H₃₂
MW	272.47
InChIKey	GJYJYFHBOBUTBY-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	-12.10655
PM7_Total_Energy_ev	-2888.71338
PM7_Electronic_Energy_ev	-22823.87506
PM7_Dipole_Debye	1.41951
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.1
PM7_LUMO_Energy_ev	1.142
PM7_COSMO_Area_square_ang	369.94
PM7_COSMO_Volue_cubic_ang	415.25
PM7_Electron_Affinity_ev	-1.142
PM7_Ionization_Energy_ev	9.1
PM7_Energy_Gap_ev	10.242
PM7_Global_Hardness_ev	5.121
PM7_Global_Softness_ev	0.19527436047646943
PM7_Chemical_Potential_ev	-3.979
PM7_Electronigativity_ev	3.979
PM7_Back_Donation_Energy_ev	-1.28025
PM7_Electrophilicity_ev	1.545834895528217
OPENEYE_Name	(4~{R})-4-(5-methyl-1-methylene-hex-4-enyl)-1-(4-methylpent-3-enyl)cyclohexene
SMILES	C1=C(CCC(C1)C(=C)CCC=C(C)C)CCC=C(C)C
Canonical_SMILES	CC(=CCCC1=CC[C@@H](CC1)C(=C)CCC=C(C)C)C
InChI	1/C20H32/c1-16(2)8-6-10-18(5)20-14-12-19(13-15-20)11-7-9-17(3)4/h8-9,12,20H,5-7,10-11,13-15H2,1-4H3
InChI_3D	1S/C20H32/c1-16(2)8-6-10-18(5)20-14-12-19(13-15-20)11-7-9-17(3)4/h8-9,12,20H,5-7,10-11,13-15H2,1-4H3/t20-/m0/s1
AuxInfo	1/0/N:15,16,13,14,3,19,18,5,4,20,17,1,10,9,11,8,7,6,2,12/E:(1,2)(3,4)/rA:52cCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4;d5;s1;s2;s10;s6s9s11;s7;s7;s8;s8;s2;s4s17;s5;s6s19;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;;-2.112,3.1732,0;0,-3,0;-.107,6.1699,0;-1.1275,3.3488,0;-.866,-3.5,0;.8775,6.3454,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-.866,-4.5,0;-1.7321,-3,0;1.2176,7.2858,0;1.5218,5.5807,0;0,-1,0;0,-2,0;-.4472,5.2295,0;-.7873,4.2891,0;-1.3001,.2469,0;-2.4341,3.5556,0;-2.2821,2.703,0;.433,-3.25,0;-.4291,6.5522,0;-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;-.366,-4.5,0;-1.366,-4.5,0;-.866,-5,0;-1.9821,-3.433,0;-1.4821,-2.567,0;-2.1651,-2.75,0;.7475,7.4559,0;1.6878,7.1157,0;1.3877,7.756,0;1.9041,5.9028,0;1.1394,5.2585,0;1.8439,5.1983,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.5,-2,0;-.9174,5.3996,0;.023,5.0594,0;-.3172,4.119,0;-1.2575,4.4592,0;
Duplicates	ChEBI191730_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191730_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191730_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191730_s0.sdf