CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36522 (11869)

Formula C₁₅H₂₈

MW 208.39

InChIKey DYEQPYSFRWUNNV-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 -62.56083

PM7_Total_Energy_ev -2222.12953

PM7_Electronic_Energy_ev -17715.15033

PM7_Dipole_Debye 0.14569

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.128

PM7_LUMO_Energy_ev 3.761

PM7_COSMO_Area_square_ang 262.71

PM7_COSMO_Volue_cubic_ang 310.91

PM7_Electron_Affinity_ev -3.761

PM7_Ionization_Energy_ev 10.128

PM7_Energy_Gap_ev 13.889

PM7_Global_Hardness_ev 6.9445

PM7_Global_Softness_ev 0.14399884800921592

PM7_Chemical_Potential_ev -3.1835

PM7_Electronigativity_ev 3.1835

PM7_Back_Donation_Energy_ev -1.736125

PM7_Electrophilicity_ev 0.7296905644754842

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

SMILES C1CC(C2CC(CCC2(C1)C)C(C)C)C

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

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

InChI_3D 1S/C15H28/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h11-14H,5-10H2,1-4H3/t12-,13-,14+,15-/m1/s1

AuxInfo 1/0/N:13,14,11,12,1,2,3,4,5,6,15,9,8,7,10/E:(1,2)/rA:43cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s3;;s6;s3s6;s2s7;s4s5s7;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:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;2.6038,-.4989,0;2.6012,1.5124,0;1.7358,1.0057,0;3.4735,1.0079,0;.8679,1.5135,0;1.7371,0,0;-.2596,2.8519,0;.8716,.5009,0;5.0118,2.3102,0;4.4142,3.592,0;4.0722,2.6523,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9179,0;-.1728,1.4749,0;3.9672,.0892,0;3.6455,-.4677,0;1.1888,-.8813,0;.5468,-.8811,0;2.925,-.8821,0;2.2825,-.882,0;2.2783,1.8942,0;2.922,1.8959,0;2.1697,.7573,0;3.966,.9214,0;1.19,1.8959,0;.1228,3.174,0;-.5817,3.2343,0;-.642,2.5298,0;.6211,.0682,0;1.1221,.9337,0;.4389,.7514,0;4.8408,1.8404,0;5.1829,2.7801,0;5.4817,2.1392,0;4.8841,3.4209,0;3.9444,3.763,0;4.5853,4.0618,0;3.6023,2.8234,0;

Duplicates ChEBI36522;ChEBI167374_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36522.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36522.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36522.sdf

Formula	C₁₅H₂₈
MW	208.39
InChIKey	DYEQPYSFRWUNNV-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	-62.56083
PM7_Total_Energy_ev	-2222.12953
PM7_Electronic_Energy_ev	-17715.15033
PM7_Dipole_Debye	0.14569
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.128
PM7_LUMO_Energy_ev	3.761
PM7_COSMO_Area_square_ang	262.71
PM7_COSMO_Volue_cubic_ang	310.91
PM7_Electron_Affinity_ev	-3.761
PM7_Ionization_Energy_ev	10.128
PM7_Energy_Gap_ev	13.889
PM7_Global_Hardness_ev	6.9445
PM7_Global_Softness_ev	0.14399884800921592
PM7_Chemical_Potential_ev	-3.1835
PM7_Electronigativity_ev	3.1835
PM7_Back_Donation_Energy_ev	-1.736125
PM7_Electrophilicity_ev	0.7296905644754842
OPENEYE_Name	(1~{R},4~{a}~{R},7~{R},8~{a}~{S})-7-isopropyl-1,4~{a}-dimethyl-decalin
SMILES	C1CC(C2CC(CCC2(C1)C)C(C)C)C
Canonical_SMILES	C[C@@H]1CCC[C@]2([C@H]1C[C@@H](CC2)C(C)C)C
InChI	1/C15H28/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h11-14H,5-10H2,1-4H3
InChI_3D	1S/C15H28/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h11-14H,5-10H2,1-4H3/t12-,13-,14+,15-/m1/s1
AuxInfo	1/0/N:13,14,11,12,1,2,3,4,5,6,15,9,8,7,10/E:(1,2)/rA:43cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s3;;s6;s3s6;s2s7;s4s5s7;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:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;2.6038,-.4989,0;2.6012,1.5124,0;1.7358,1.0057,0;3.4735,1.0079,0;.8679,1.5135,0;1.7371,0,0;-.2596,2.8519,0;.8716,.5009,0;5.0118,2.3102,0;4.4142,3.592,0;4.0722,2.6523,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9179,0;-.1728,1.4749,0;3.9672,.0892,0;3.6455,-.4677,0;1.1888,-.8813,0;.5468,-.8811,0;2.925,-.8821,0;2.2825,-.882,0;2.2783,1.8942,0;2.922,1.8959,0;2.1697,.7573,0;3.966,.9214,0;1.19,1.8959,0;.1228,3.174,0;-.5817,3.2343,0;-.642,2.5298,0;.6211,.0682,0;1.1221,.9337,0;.4389,.7514,0;4.8408,1.8404,0;5.1829,2.7801,0;5.4817,2.1392,0;4.8841,3.4209,0;3.9444,3.763,0;4.5853,4.0618,0;3.6023,2.8234,0;
Duplicates	ChEBI36522;ChEBI167374_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36522.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36522.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36522.sdf