CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36064 (11728)

Formula C₂₀H₃₆

MW 276.5

InChIKey DKPFODGZWDEEBT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 6

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 8.58

logP 6.3013

PSA 0

MR 91.392

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.30112

PM7_Total_Energy_ev -2943.12988

PM7_Electronic_Energy_ev -28278.88468

PM7_Dipole_Debye 0.06305

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.792

PM7_LUMO_Energy_ev 3.821

PM7_COSMO_Area_square_ang 304.03

PM7_COSMO_Volue_cubic_ang 395.71

PM7_Electron_Affinity_ev -3.821

PM7_Ionization_Energy_ev 9.792

PM7_Energy_Gap_ev 13.613

PM7_Global_Hardness_ev 6.8065

PM7_Global_Softness_ev 0.14691838683611255

PM7_Chemical_Potential_ev -2.9855

PM7_Electronigativity_ev 2.9855

PM7_Back_Donation_Energy_ev -1.701625

PM7_Electrophilicity_ev 0.6547572357305517

OPENEYE_Name (1~{S},3~{R},4~{R},8~{S},11~{S},12~{R})-4,8,12,15,15-pentamethyltricyclo[9.3.1.0^{3,8}]pentadecane

SMILES C1CC(C2CC3CCC(C(C3(C)C)CCC2(C1)C)C)C

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

InChI 1/C20H36/c1-14-7-6-11-20(5)12-10-17-15(2)8-9-16(13-18(14)20)19(17,3)4/h14-18H,6-13H2,1-5H3

InChI_3D 1S/C20H36/c1-14-7-6-11-20(5)12-10-17-15(2)8-9-16(13-18(14)20)19(17,3)4/h14-18H,6-13H2,1-5H3/t14-,15-,16+,17+,18-,20+/m1/s1

AuxInfo 1/0/N:17,16,19,20,18,1,4,5,2,3,6,7,8,13,12,9,10,11,15,14/E:(3,4)/rA:56cCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s1;s3;;s2s8;s3;s8;s5s10;s4s11;s6s7s11;s9s10;s12;s13;s14;s15;s15;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;-5.0927,-.2907,0;-3.1366,1.9861,0;-.3711,-.9901,0;-5.624,.6197,0;-.6716,.8195,0;-2.1482,1.6119,0;-3.0456,-.7883,0;-4.0342,-.2911,0;-4.0305,1.5378,0;-2.082,-.3487,0;-5.0927,1.5358,0;-1.4139,-1.1607,0;-1.7109,.6414,0;-3.5101,.6197,0;-6.7368,2.1354,0;-.8343,-2.8119,0;-1.0736,-.1292,0;-2.741,1.2588,0;-2.7451,-.0244,0;.3256,.3795,0;.4304,-.2544,0;-5.0052,-.783,0;-5.562,-.4631,0;-3.4636,2.3643,0;-2.8502,2.3959,0;.1204,-1.0821,0;-.3768,-1.4901,0;-6.0062,.2974,0;-6.0071,.941,0;-.8393,1.2905,0;-.2363,1.0654,0;-2.0982,2.1094,0;-1.6547,1.6923,0;-2.7416,-1.1852,0;-3.3645,-1.1734,0;-4.1497,-.7776,0;-4.1461,2.0242,0;-1.5888,-.2666,0;-5.0062,2.0283,0;-1.8495,-1.4061,0;-6.5654,2.6052,0;-6.9081,1.6657,0;-7.2065,2.3068,0;-.3625,-2.6463,0;-1.306,-2.9775,0;-.6686,-3.2837,0;-1.4589,-.4479,0;-.6883,.1894,0;-.755,-.5146,0;-3.0605,1.6434,0;-2.4214,.8742,0;-2.3564,1.5783,0;-2.4231,.3581,0;-3.0672,-.4069,0;-2.3627,-.3464,0;

Duplicates ChEBI36064

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36064.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36064.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36064.sdf

Formula	C₂₀H₃₆
MW	276.5
InChIKey	DKPFODGZWDEEBT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	6
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	8.58
logP	6.3013
PSA	0
MR	91.392
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.30112
PM7_Total_Energy_ev	-2943.12988
PM7_Electronic_Energy_ev	-28278.88468
PM7_Dipole_Debye	0.06305
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.792
PM7_LUMO_Energy_ev	3.821
PM7_COSMO_Area_square_ang	304.03
PM7_COSMO_Volue_cubic_ang	395.71
PM7_Electron_Affinity_ev	-3.821
PM7_Ionization_Energy_ev	9.792
PM7_Energy_Gap_ev	13.613
PM7_Global_Hardness_ev	6.8065
PM7_Global_Softness_ev	0.14691838683611255
PM7_Chemical_Potential_ev	-2.9855
PM7_Electronigativity_ev	2.9855
PM7_Back_Donation_Energy_ev	-1.701625
PM7_Electrophilicity_ev	0.6547572357305517
OPENEYE_Name	(1~{S},3~{R},4~{R},8~{S},11~{S},12~{R})-4,8,12,15,15-pentamethyltricyclo[9.3.1.0^{3,8}]pentadecane
SMILES	C1CC(C2CC3CCC(C(C3(C)C)CCC2(C1)C)C)C
Canonical_SMILES	C[C@@H]1CCC[C@@]2([C@@H]1C[C@@H]1CC[C@H]([C@@H](C1(C)C)CC2)C)C
InChI	1/C20H36/c1-14-7-6-11-20(5)12-10-17-15(2)8-9-16(13-18(14)20)19(17,3)4/h14-18H,6-13H2,1-5H3
InChI_3D	1S/C20H36/c1-14-7-6-11-20(5)12-10-17-15(2)8-9-16(13-18(14)20)19(17,3)4/h14-18H,6-13H2,1-5H3/t14-,15-,16+,17+,18-,20+/m1/s1
AuxInfo	1/0/N:17,16,19,20,18,1,4,5,2,3,6,7,8,13,12,9,10,11,15,14/E:(3,4)/rA:56cCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s1;s3;;s2s8;s3;s8;s5s10;s4s11;s6s7s11;s9s10;s12;s13;s14;s15;s15;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;-5.0927,-.2907,0;-3.1366,1.9861,0;-.3711,-.9901,0;-5.624,.6197,0;-.6716,.8195,0;-2.1482,1.6119,0;-3.0456,-.7883,0;-4.0342,-.2911,0;-4.0305,1.5378,0;-2.082,-.3487,0;-5.0927,1.5358,0;-1.4139,-1.1607,0;-1.7109,.6414,0;-3.5101,.6197,0;-6.7368,2.1354,0;-.8343,-2.8119,0;-1.0736,-.1292,0;-2.741,1.2588,0;-2.7451,-.0244,0;.3256,.3795,0;.4304,-.2544,0;-5.0052,-.783,0;-5.562,-.4631,0;-3.4636,2.3643,0;-2.8502,2.3959,0;.1204,-1.0821,0;-.3768,-1.4901,0;-6.0062,.2974,0;-6.0071,.941,0;-.8393,1.2905,0;-.2363,1.0654,0;-2.0982,2.1094,0;-1.6547,1.6923,0;-2.7416,-1.1852,0;-3.3645,-1.1734,0;-4.1497,-.7776,0;-4.1461,2.0242,0;-1.5888,-.2666,0;-5.0062,2.0283,0;-1.8495,-1.4061,0;-6.5654,2.6052,0;-6.9081,1.6657,0;-7.2065,2.3068,0;-.3625,-2.6463,0;-1.306,-2.9775,0;-.6686,-3.2837,0;-1.4589,-.4479,0;-.6883,.1894,0;-.755,-.5146,0;-3.0605,1.6434,0;-2.4214,.8742,0;-2.3564,1.5783,0;-2.4231,.3581,0;-3.0672,-.4069,0;-2.3627,-.3464,0;
Duplicates	ChEBI36064
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36064.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36064.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36064.sdf