CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36474 (11849)

Formula C₁₅H₂₈

MW 208.39

InChIKey CVRSZZJUWRLRDE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 4

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 6.69

logP 4.885

PSA 0

MR 69.471

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.74955

PM7_Total_Energy_ev -2221.66483

PM7_Electronic_Energy_ev -18282.5145

PM7_Dipole_Debye 0.12906

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.977

PM7_LUMO_Energy_ev 3.832

PM7_COSMO_Area_square_ang 248.07

PM7_COSMO_Volue_cubic_ang 306.59

PM7_Electron_Affinity_ev -3.832

PM7_Ionization_Energy_ev 9.977

PM7_Energy_Gap_ev 13.809

PM7_Global_Hardness_ev 6.9045

PM7_Global_Softness_ev 0.14483307987544355

PM7_Chemical_Potential_ev -3.0725

PM7_Electronigativity_ev 3.0725

PM7_Back_Donation_Energy_ev -1.726125

PM7_Electrophilicity_ev 0.6836306937504526

OPENEYE_Name (4~{a}~{R},5~{S},6~{S},8~{a}~{S})-1,1,4~{a},5,6-pentamethyldecalin

SMILES C1CC2(C(CCC(C2C)C)C(C1)(C)C)C

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

InChI 1/C15H28/c1-11-7-8-13-14(3,4)9-6-10-15(13,5)12(11)2/h11-13H,6-10H2,1-5H3

InChI_3D 1S/C15H28/c1-11-7-8-13-14(3,4)9-6-10-15(13,5)12(11)2/h11-13H,6-10H2,1-5H3/t11-,12-,13-,15+/m0/s1

AuxInfo 1/0/N:11,12,14,15,13,1,3,2,5,4,7,8,6,10,9/E:(3,4)/rA:43cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s1;s2;s3;s7;s4s6s8;s5s6;s7;s8;s9;s10;s10;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;/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;1.9555,2.276,0;2.6037,.5089,0;1.9909,-1.8399,0;-.256,-1.8392,0;-.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;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;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;

Duplicates ChEBI36474

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36474.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36474.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36474.sdf

Formula	C₁₅H₂₈
MW	208.39
InChIKey	CVRSZZJUWRLRDE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	4
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	6.69
logP	4.885
PSA	0
MR	69.471
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.74955
PM7_Total_Energy_ev	-2221.66483
PM7_Electronic_Energy_ev	-18282.5145
PM7_Dipole_Debye	0.12906
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.977
PM7_LUMO_Energy_ev	3.832
PM7_COSMO_Area_square_ang	248.07
PM7_COSMO_Volue_cubic_ang	306.59
PM7_Electron_Affinity_ev	-3.832
PM7_Ionization_Energy_ev	9.977
PM7_Energy_Gap_ev	13.809
PM7_Global_Hardness_ev	6.9045
PM7_Global_Softness_ev	0.14483307987544355
PM7_Chemical_Potential_ev	-3.0725
PM7_Electronigativity_ev	3.0725
PM7_Back_Donation_Energy_ev	-1.726125
PM7_Electrophilicity_ev	0.6836306937504526
OPENEYE_Name	(4~{a}~{R},5~{S},6~{S},8~{a}~{S})-1,1,4~{a},5,6-pentamethyldecalin
SMILES	C1CC2(C(CCC(C2C)C)C(C1)(C)C)C
Canonical_SMILES	C[C@H]1CC[C@@H]2[C@]([C@H]1C)(C)CCCC2(C)C
InChI	1/C15H28/c1-11-7-8-13-14(3,4)9-6-10-15(13,5)12(11)2/h11-13H,6-10H2,1-5H3
InChI_3D	1S/C15H28/c1-11-7-8-13-14(3,4)9-6-10-15(13,5)12(11)2/h11-13H,6-10H2,1-5H3/t11-,12-,13-,15+/m0/s1
AuxInfo	1/0/N:11,12,14,15,13,1,3,2,5,4,7,8,6,10,9/E:(3,4)/rA:43cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s1;s2;s3;s7;s4s6s8;s5s6;s7;s8;s9;s10;s10;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;/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;1.9555,2.276,0;2.6037,.5089,0;1.9909,-1.8399,0;-.256,-1.8392,0;-.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;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;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;
Duplicates	ChEBI36474
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36474.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36474.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36474.sdf