CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36505 (11865)

Formula C₂₀H₃₈

MW 278.52

InChIKey LEWJAHURGICVRE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 59

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 5

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 9.2

logP 6.6914

PSA 0

MR 93.506

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.65087

PM7_Total_Energy_ev -2971.32339

PM7_Electronic_Energy_ev -27913.84992

PM7_Dipole_Debye 0.1181

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.912

PM7_LUMO_Energy_ev 3.818

PM7_COSMO_Area_square_ang 328.96

PM7_COSMO_Volue_cubic_ang 416.45

PM7_Electron_Affinity_ev -3.818

PM7_Ionization_Energy_ev 9.912

PM7_Energy_Gap_ev 13.73

PM7_Global_Hardness_ev 6.865

PM7_Global_Softness_ev 0.14566642388929352

PM7_Chemical_Potential_ev -3.047

PM7_Electronigativity_ev 3.047

PM7_Back_Donation_Energy_ev -1.71625

PM7_Electrophilicity_ev 0.676198761835397

OPENEYE_Name (4~{a}~{R},5~{S},6~{S},8~{a}~{S})-1,1,4~{a},6-tetramethyl-5-[(3~{R})-3-methylpentyl]decalin

SMILES C1CC2(C(CCC(C2CCC(C)CC)C)C(C1)(C)C)C

Canonical_SMILES CC[C@H](CC[C@H]1[C@@H](C)CC[C@@H]2[C@]1(C)CCCC2(C)C)C

InChI 1/C20H38/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-8-14-20(17,18)6/h15-18H,7-14H2,1-6H3

InChI_3D 1S/C20H38/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-8-14-20(17,18)6/h15-18H,7-14H2,1-6H3/t15-,16+,17+,18+,20-/m1/s1

AuxInfo 1/0/N:15,16,11,13,14,12,18,1,19,3,17,2,5,4,20,7,8,6,10,9/E:(4,5)/rA:58cCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s1;s2;s3;s7;s4s6s8;s5s6;s7;s9;s10;s10;;;s8;s15;s17;s16s18s19;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:0,1.0057,0;2.6038,-.4989,0;3.4748,.0022,0;.8679,1.5135,0;;1.7371,0,0;3.4735,1.0079,0;2.6012,1.5124,0;1.7358,1.0057,0;.8679,-.4978,0;4.0722,2.6523,0;2.6037,.5089,0;1.9909,-1.8399,0;-.256,-1.8392,0;-.7452,3.921,0;1.4277,4.4489,0;1.9555,2.276,0;.0184,4.5667,0;1.3098,3.0396,0;.6641,3.8032,0;-.4922,.9179,0;-.1728,1.4749,0;2.925,-.8821,0;2.2825,-.882,0;3.9672,.0892,0;3.6455,-.4677,0;.5458,1.8959,0;1.19,1.8959,0;-.1701,-.4702,0;-.4925,.0864,0;1.3044,.2505,0;3.966,.9214,0;2.922,1.8959,0;3.6023,2.8234,0;4.542,2.4813,0;4.2432,3.1222,0;2.8521,.9428,0;2.3553,.075,0;3.0376,.2605,0;1.6075,-2.1608,0;2.3744,-1.5191,0;2.3118,-2.2234,0;.1273,-2.1603,0;-.6393,-1.5181,0;-.5771,-2.2225,0;-1.0681,4.3028,0;-.4224,3.5393,0;-1.127,3.5982,0;1.1048,4.8307,0;1.7505,4.0671,0;1.8095,4.7717,0;2.3373,2.5988,0;1.5737,1.9531,0;-.3045,4.9485,0;.4002,4.8896,0;1.6916,3.3624,0;.928,2.7167,0;.2823,3.4803,0;

Duplicates ChEBI36505

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36505.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36505.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36505.sdf

Formula	C₂₀H₃₈
MW	278.52
InChIKey	LEWJAHURGICVRE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	59
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	5
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	9.2
logP	6.6914
PSA	0
MR	93.506
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.65087
PM7_Total_Energy_ev	-2971.32339
PM7_Electronic_Energy_ev	-27913.84992
PM7_Dipole_Debye	0.1181
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.912
PM7_LUMO_Energy_ev	3.818
PM7_COSMO_Area_square_ang	328.96
PM7_COSMO_Volue_cubic_ang	416.45
PM7_Electron_Affinity_ev	-3.818
PM7_Ionization_Energy_ev	9.912
PM7_Energy_Gap_ev	13.73
PM7_Global_Hardness_ev	6.865
PM7_Global_Softness_ev	0.14566642388929352
PM7_Chemical_Potential_ev	-3.047
PM7_Electronigativity_ev	3.047
PM7_Back_Donation_Energy_ev	-1.71625
PM7_Electrophilicity_ev	0.676198761835397
OPENEYE_Name	(4~{a}~{R},5~{S},6~{S},8~{a}~{S})-1,1,4~{a},6-tetramethyl-5-[(3~{R})-3-methylpentyl]decalin
SMILES	C1CC2(C(CCC(C2CCC(C)CC)C)C(C1)(C)C)C
Canonical_SMILES	CC[C@H](CC[C@H]1[C@@H](C)CC[C@@H]2[C@]1(C)CCCC2(C)C)C
InChI	1/C20H38/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-8-14-20(17,18)6/h15-18H,7-14H2,1-6H3
InChI_3D	1S/C20H38/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-8-14-20(17,18)6/h15-18H,7-14H2,1-6H3/t15-,16+,17+,18+,20-/m1/s1
AuxInfo	1/0/N:15,16,11,13,14,12,18,1,19,3,17,2,5,4,20,7,8,6,10,9/E:(4,5)/rA:58cCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s1;s2;s3;s7;s4s6s8;s5s6;s7;s9;s10;s10;;;s8;s15;s17;s16s18s19;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:0,1.0057,0;2.6038,-.4989,0;3.4748,.0022,0;.8679,1.5135,0;;1.7371,0,0;3.4735,1.0079,0;2.6012,1.5124,0;1.7358,1.0057,0;.8679,-.4978,0;4.0722,2.6523,0;2.6037,.5089,0;1.9909,-1.8399,0;-.256,-1.8392,0;-.7452,3.921,0;1.4277,4.4489,0;1.9555,2.276,0;.0184,4.5667,0;1.3098,3.0396,0;.6641,3.8032,0;-.4922,.9179,0;-.1728,1.4749,0;2.925,-.8821,0;2.2825,-.882,0;3.9672,.0892,0;3.6455,-.4677,0;.5458,1.8959,0;1.19,1.8959,0;-.1701,-.4702,0;-.4925,.0864,0;1.3044,.2505,0;3.966,.9214,0;2.922,1.8959,0;3.6023,2.8234,0;4.542,2.4813,0;4.2432,3.1222,0;2.8521,.9428,0;2.3553,.075,0;3.0376,.2605,0;1.6075,-2.1608,0;2.3744,-1.5191,0;2.3118,-2.2234,0;.1273,-2.1603,0;-.6393,-1.5181,0;-.5771,-2.2225,0;-1.0681,4.3028,0;-.4224,3.5393,0;-1.127,3.5982,0;1.1048,4.8307,0;1.7505,4.0671,0;1.8095,4.7717,0;2.3373,2.5988,0;1.5737,1.9531,0;-.3045,4.9485,0;.4002,4.8896,0;1.6916,3.3624,0;.928,2.7167,0;.2823,3.4803,0;
Duplicates	ChEBI36505
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36505.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36505.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36505.sdf