CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193155 (106544)

Formula C₂₀H₃₂

MW 272.47

InChIKey HYUVPCPBEOBIGN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 3

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 6.02

logP 6.2856

PSA 0

MR 90.444

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.08005

PM7_Total_Energy_ev -2889.38235

PM7_Electronic_Energy_ev -26197.13645

PM7_Dipole_Debye 0.43949

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.746

PM7_LUMO_Energy_ev 1.435

PM7_COSMO_Area_square_ang 311.07

PM7_COSMO_Volue_cubic_ang 393.54

PM7_Electron_Affinity_ev -1.435

PM7_Ionization_Energy_ev 8.746

PM7_Energy_Gap_ev 10.181

PM7_Global_Hardness_ev 5.0905

PM7_Global_Softness_ev 0.19644435713584127

PM7_Chemical_Potential_ev -3.6555

PM7_Electronigativity_ev 3.6555

PM7_Back_Donation_Energy_ev -1.272625

PM7_Electrophilicity_ev 1.3125115656615263

OPENEYE_Name (3~{a}~{S},5~{a}~{S},10~{a}~{S})-1-isopropyl-3~{a},5~{a},8-trimethyl-2,3,4,5,6,9,10,10~{a}-octahydrocyclohepta[e]indene

SMILES C1=C(CCC2C3=C(CCC3(CCC2(C1)C)C)C(C)C)C

Canonical_SMILES CC1=CC[C@]2([C@H](CC1)C1=C(CC[C@@]1(CC2)C)C(C)C)C

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

InChI_3D 1S/C20H32/c1-14(2)16-9-11-20(5)13-12-19(4)10-8-15(3)6-7-17(19)18(16)20/h8,14,17H,6-7,9-13H2,1-5H3/t17-,19-,20-/m1/s1

AuxInfo 1/0/N:18,19,15,17,16,6,8,1,7,5,9,11,10,20,3,4,12,2,14,13/E:(1,2)/rA:52cCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s3;s4;s6;s7;;s10;s2s8;s2s9s10;s5s11s12;s3;s13;s14;;;s4s18s19;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;/rC:;2.134,-2.4369,0;-.6235,-.7818,0;2.1191,-3.4368,0;1,0,0;-.401,-1.7568,0;3.0654,-3.76,0;.5,-2.1906,0;3.6652,-2.9599,0;3.3121,-1.1672,0;2.5791,-.4871,0;1.401,-1.7568,0;3.0896,-2.1422,0;1.6235,-.7818,0;-1.5984,-.5593,0;4.8066,-1.804,0;.6486,-1.0044,0;1.2637,-5.2619,0;-.1297,-5.0198,0;.6881,-4.4441,0;-.2169,.4505,0;.8887,.4875,0;1.4505,.2169,0;-.5122,-2.2442,0;-.901,-1.7568,0;3.4946,-4.0165,0;2.8552,-4.2137,0;.8117,-2.5816,0;.1883,-2.5816,0;4.0417,-2.6309,0;4.0317,-3.3,0;3.5834,-.7472,0;3.7729,-1.3615,0;2.351,-.0421,0;2.9776,-.1852,0;1.8788,-1.6094,0;-1.7097,-1.0468,0;-2.0859,-.4481,0;-1.4872,-.0718,0;4.71,-1.3134,0;4.9032,-2.2946,0;5.2972,-1.7073,0;.7598,-1.4918,0;.5373,-.5169,0;.1611,-1.1156,0;1.6725,-4.9741,0;.8548,-5.5497,0;1.5515,-5.6707,0;.1581,-5.4286,0;-.4175,-4.6109,0;-.5385,-5.3076,0;.4002,-4.0353,0;

Duplicates ChEBI193155

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193155.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193155.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193155.sdf

Formula	C₂₀H₃₂
MW	272.47
InChIKey	HYUVPCPBEOBIGN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	3
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	6.02
logP	6.2856
PSA	0
MR	90.444
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.08005
PM7_Total_Energy_ev	-2889.38235
PM7_Electronic_Energy_ev	-26197.13645
PM7_Dipole_Debye	0.43949
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.746
PM7_LUMO_Energy_ev	1.435
PM7_COSMO_Area_square_ang	311.07
PM7_COSMO_Volue_cubic_ang	393.54
PM7_Electron_Affinity_ev	-1.435
PM7_Ionization_Energy_ev	8.746
PM7_Energy_Gap_ev	10.181
PM7_Global_Hardness_ev	5.0905
PM7_Global_Softness_ev	0.19644435713584127
PM7_Chemical_Potential_ev	-3.6555
PM7_Electronigativity_ev	3.6555
PM7_Back_Donation_Energy_ev	-1.272625
PM7_Electrophilicity_ev	1.3125115656615263
OPENEYE_Name	(3~{a}~{S},5~{a}~{S},10~{a}~{S})-1-isopropyl-3~{a},5~{a},8-trimethyl-2,3,4,5,6,9,10,10~{a}-octahydrocyclohepta[e]indene
SMILES	C1=C(CCC2C3=C(CCC3(CCC2(C1)C)C)C(C)C)C
Canonical_SMILES	CC1=CC[C@]2([C@H](CC1)C1=C(CC[C@@]1(CC2)C)C(C)C)C
InChI	1/C20H32/c1-14(2)16-9-11-20(5)13-12-19(4)10-8-15(3)6-7-17(19)18(16)20/h8,14,17H,6-7,9-13H2,1-5H3
InChI_3D	1S/C20H32/c1-14(2)16-9-11-20(5)13-12-19(4)10-8-15(3)6-7-17(19)18(16)20/h8,14,17H,6-7,9-13H2,1-5H3/t17-,19-,20-/m1/s1
AuxInfo	1/0/N:18,19,15,17,16,6,8,1,7,5,9,11,10,20,3,4,12,2,14,13/E:(1,2)/rA:52cCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s3;s4;s6;s7;;s10;s2s8;s2s9s10;s5s11s12;s3;s13;s14;;;s4s18s19;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;/rC:;2.134,-2.4369,0;-.6235,-.7818,0;2.1191,-3.4368,0;1,0,0;-.401,-1.7568,0;3.0654,-3.76,0;.5,-2.1906,0;3.6652,-2.9599,0;3.3121,-1.1672,0;2.5791,-.4871,0;1.401,-1.7568,0;3.0896,-2.1422,0;1.6235,-.7818,0;-1.5984,-.5593,0;4.8066,-1.804,0;.6486,-1.0044,0;1.2637,-5.2619,0;-.1297,-5.0198,0;.6881,-4.4441,0;-.2169,.4505,0;.8887,.4875,0;1.4505,.2169,0;-.5122,-2.2442,0;-.901,-1.7568,0;3.4946,-4.0165,0;2.8552,-4.2137,0;.8117,-2.5816,0;.1883,-2.5816,0;4.0417,-2.6309,0;4.0317,-3.3,0;3.5834,-.7472,0;3.7729,-1.3615,0;2.351,-.0421,0;2.9776,-.1852,0;1.8788,-1.6094,0;-1.7097,-1.0468,0;-2.0859,-.4481,0;-1.4872,-.0718,0;4.71,-1.3134,0;4.9032,-2.2946,0;5.2972,-1.7073,0;.7598,-1.4918,0;.5373,-.5169,0;.1611,-1.1156,0;1.6725,-4.9741,0;.8548,-5.5497,0;1.5515,-5.6707,0;.1581,-5.4286,0;-.4175,-4.6109,0;-.5385,-5.3076,0;.4002,-4.0353,0;
Duplicates	ChEBI193155
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193155.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193155.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193155.sdf