CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36521 (11868)

Formula C₁₅H₂₈

MW 208.39

InChIKey AJWBFJHTFGRNDG-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 1

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 6.62

logP 4.885

PSA 0

MR 69.731

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.48938

PM7_Total_Energy_ev -2222.06603

PM7_Electronic_Energy_ev -17893.51143

PM7_Dipole_Debye 0.0869

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.129

PM7_LUMO_Energy_ev 3.761

PM7_COSMO_Area_square_ang 257.88

PM7_COSMO_Volue_cubic_ang 309.61

PM7_Electron_Affinity_ev -3.761

PM7_Ionization_Energy_ev 10.129

PM7_Energy_Gap_ev 13.89

PM7_Global_Hardness_ev 6.945

PM7_Global_Softness_ev 0.14398848092152627

PM7_Chemical_Potential_ev -3.184

PM7_Electronigativity_ev 3.184

PM7_Back_Donation_Energy_ev -1.73625

PM7_Electrophilicity_ev 0.7298672426205903

OPENEYE_Name (1~{S},4~{a}~{R},7~{R},8~{a}~{R})-7-isopropyl-1,8~{a}-dimethyl-decalin

SMILES C1CC2CCC(CC2(C(C1)C)C)C(C)C

Canonical_SMILES CC([C@@H]1CC[C@@H]2[C@@](C1)(C)[C@@H](C)CCC2)C

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

InChI_3D 1S/C15H28/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h11-14H,5-10H2,1-4H3/t12-,13+,14+,15+/m0/s1

AuxInfo 1/0/N:13,14,11,12,1,4,2,5,3,6,15,9,8,7,10/E:(1,2)/rA:43cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s3;;s2s3;s5s6;s4;s6s7s9;s9;s10;;;s8s13s14;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;/rC:;.8679,-.4978,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;3.4735,1.0079,0;.8679,1.5135,0;1.7358,1.0057,0;-.2596,2.8519,0;2.6037,.5089,0;5.0118,2.3102,0;4.4142,3.592,0;4.0722,2.6523,0;-.1701,-.4702,0;-.4925,.0864,0;1.1888,-.8813,0;.5468,-.8811,0;2.925,-.8821,0;2.2825,-.882,0;-.4922,.9179,0;-.1728,1.4749,0;3.9672,.0892,0;3.6455,-.4677,0;2.2783,1.8942,0;2.922,1.8959,0;1.3044,.2505,0;3.966,.9214,0;1.19,1.8959,0;-.642,2.5298,0;.1228,3.174,0;-.5817,3.2343,0;2.8521,.9428,0;2.3553,.075,0;3.0376,.2605,0;5.1829,2.7801,0;4.8408,1.8404,0;5.4817,2.1392,0;3.9444,3.763,0;4.8841,3.4209,0;4.5853,4.0618,0;3.6023,2.8234,0;

Duplicates ChEBI36521

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36521.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36521.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36521.sdf

Formula	C₁₅H₂₈
MW	208.39
InChIKey	AJWBFJHTFGRNDG-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	1
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	6.62
logP	4.885
PSA	0
MR	69.731
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.48938
PM7_Total_Energy_ev	-2222.06603
PM7_Electronic_Energy_ev	-17893.51143
PM7_Dipole_Debye	0.0869
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.129
PM7_LUMO_Energy_ev	3.761
PM7_COSMO_Area_square_ang	257.88
PM7_COSMO_Volue_cubic_ang	309.61
PM7_Electron_Affinity_ev	-3.761
PM7_Ionization_Energy_ev	10.129
PM7_Energy_Gap_ev	13.89
PM7_Global_Hardness_ev	6.945
PM7_Global_Softness_ev	0.14398848092152627
PM7_Chemical_Potential_ev	-3.184
PM7_Electronigativity_ev	3.184
PM7_Back_Donation_Energy_ev	-1.73625
PM7_Electrophilicity_ev	0.7298672426205903
OPENEYE_Name	(1~{S},4~{a}~{R},7~{R},8~{a}~{R})-7-isopropyl-1,8~{a}-dimethyl-decalin
SMILES	C1CC2CCC(CC2(C(C1)C)C)C(C)C
Canonical_SMILES	CC([C@@H]1CC[C@@H]2[C@@](C1)(C)[C@@H](C)CCC2)C
InChI	1/C15H28/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h11-14H,5-10H2,1-4H3
InChI_3D	1S/C15H28/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h11-14H,5-10H2,1-4H3/t12-,13+,14+,15+/m0/s1
AuxInfo	1/0/N:13,14,11,12,1,4,2,5,3,6,15,9,8,7,10/E:(1,2)/rA:43cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s3;;s2s3;s5s6;s4;s6s7s9;s9;s10;;;s8s13s14;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;/rC:;.8679,-.4978,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;3.4735,1.0079,0;.8679,1.5135,0;1.7358,1.0057,0;-.2596,2.8519,0;2.6037,.5089,0;5.0118,2.3102,0;4.4142,3.592,0;4.0722,2.6523,0;-.1701,-.4702,0;-.4925,.0864,0;1.1888,-.8813,0;.5468,-.8811,0;2.925,-.8821,0;2.2825,-.882,0;-.4922,.9179,0;-.1728,1.4749,0;3.9672,.0892,0;3.6455,-.4677,0;2.2783,1.8942,0;2.922,1.8959,0;1.3044,.2505,0;3.966,.9214,0;1.19,1.8959,0;-.642,2.5298,0;.1228,3.174,0;-.5817,3.2343,0;2.8521,.9428,0;2.3553,.075,0;3.0376,.2605,0;5.1829,2.7801,0;4.8408,1.8404,0;5.4817,2.1392,0;3.9444,3.763,0;4.8841,3.4209,0;4.5853,4.0618,0;3.6023,2.8234,0;
Duplicates	ChEBI36521
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36521.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36521.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36521.sdf