CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36513 (11867)

Formula C₁₅H₂₈

MW 208.39

InChIKey FZZNNPQZDRVKLU-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 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 6.31

logP 4.7409

PSA 0

MR 69.991

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.38738

PM7_Total_Energy_ev -2222.05692

PM7_Electronic_Energy_ev -17895.71388

PM7_Dipole_Debye 0.10973

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.116

PM7_LUMO_Energy_ev 3.823

PM7_COSMO_Area_square_ang 257.7

PM7_COSMO_Volue_cubic_ang 310.82

PM7_Electron_Affinity_ev -3.823

PM7_Ionization_Energy_ev 10.116

PM7_Energy_Gap_ev 13.939

PM7_Global_Hardness_ev 6.9695

PM7_Global_Softness_ev 0.1434823158045771

PM7_Chemical_Potential_ev -3.1465

PM7_Electronigativity_ev 3.1465

PM7_Back_Donation_Energy_ev -1.742375

PM7_Electrophilicity_ev 0.7102706255828969

OPENEYE_Name (1~{S},4~{S},4~{a}~{S},6~{S},8~{a}~{S})-4-isopropyl-1,6-dimethyl-decalin

SMILES C1CC(CC2C1C(CCC2C(C)C)C)C

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

InChI 1/C15H28/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h10-15H,5-9H2,1-4H3

InChI_3D 1S/C15H28/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h10-15H,5-9H2,1-4H3/t11-,12-,13-,14-,15-/m0/s1

AuxInfo 1/0/N:13,14,11,12,2,3,1,4,5,15,8,9,10,6,7/E:(1,2)/rA:43cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;s1;s5s6;s2s5;s3s6;s4s7;s8;s9;;;s10s13s14;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;/rC:2.6038,-.4989,0;3.4748,.0022,0;;0,1.0057,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;.8679,-.4978,0;.8679,1.5135,0;4.0722,2.6523,0;-.256,-1.8392,0;.5052,3.4962,0;-.9038,3.6167,0;-.2596,2.8519,0;2.925,-.8821,0;2.2825,-.882,0;3.9672,.0892,0;3.6455,-.4677,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9179,0;-.1728,1.4749,0;2.2783,1.8942,0;2.922,1.8959,0;1.3044,.2505,0;2.1697,.7573,0;3.966,.9214,0;1.1888,-.8813,0;1.19,1.8959,0;4.542,2.4813,0;3.6023,2.8234,0;4.2432,3.1222,0;.1273,-2.1603,0;-.6393,-1.5181,0;-.5771,-2.2225,0;.1831,3.8786,0;.8274,3.1138,0;.8876,3.8183,0;-.5214,3.9388,0;-1.2862,3.2946,0;-1.226,3.9991,0;-.642,2.5298,0;

Duplicates ChEBI36513

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36513.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36513.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36513.sdf

Formula	C₁₅H₂₈
MW	208.39
InChIKey	FZZNNPQZDRVKLU-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	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	6.31
logP	4.7409
PSA	0
MR	69.991
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.38738
PM7_Total_Energy_ev	-2222.05692
PM7_Electronic_Energy_ev	-17895.71388
PM7_Dipole_Debye	0.10973
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.116
PM7_LUMO_Energy_ev	3.823
PM7_COSMO_Area_square_ang	257.7
PM7_COSMO_Volue_cubic_ang	310.82
PM7_Electron_Affinity_ev	-3.823
PM7_Ionization_Energy_ev	10.116
PM7_Energy_Gap_ev	13.939
PM7_Global_Hardness_ev	6.9695
PM7_Global_Softness_ev	0.1434823158045771
PM7_Chemical_Potential_ev	-3.1465
PM7_Electronigativity_ev	3.1465
PM7_Back_Donation_Energy_ev	-1.742375
PM7_Electrophilicity_ev	0.7102706255828969
OPENEYE_Name	(1~{S},4~{S},4~{a}~{S},6~{S},8~{a}~{S})-4-isopropyl-1,6-dimethyl-decalin
SMILES	C1CC(CC2C1C(CCC2C(C)C)C)C
Canonical_SMILES	C[C@H]1CC[C@@H]2[C@@H](C1)[C@@H](CC[C@@H]2C)C(C)C
InChI	1/C15H28/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h10-15H,5-9H2,1-4H3
InChI_3D	1S/C15H28/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h10-15H,5-9H2,1-4H3/t11-,12-,13-,14-,15-/m0/s1
AuxInfo	1/0/N:13,14,11,12,2,3,1,4,5,15,8,9,10,6,7/E:(1,2)/rA:43cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;s1;s5s6;s2s5;s3s6;s4s7;s8;s9;;;s10s13s14;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;/rC:2.6038,-.4989,0;3.4748,.0022,0;;0,1.0057,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;.8679,-.4978,0;.8679,1.5135,0;4.0722,2.6523,0;-.256,-1.8392,0;.5052,3.4962,0;-.9038,3.6167,0;-.2596,2.8519,0;2.925,-.8821,0;2.2825,-.882,0;3.9672,.0892,0;3.6455,-.4677,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9179,0;-.1728,1.4749,0;2.2783,1.8942,0;2.922,1.8959,0;1.3044,.2505,0;2.1697,.7573,0;3.966,.9214,0;1.1888,-.8813,0;1.19,1.8959,0;4.542,2.4813,0;3.6023,2.8234,0;4.2432,3.1222,0;.1273,-2.1603,0;-.6393,-1.5181,0;-.5771,-2.2225,0;.1831,3.8786,0;.8274,3.1138,0;.8876,3.8183,0;-.5214,3.9388,0;-1.2862,3.2946,0;-1.226,3.9991,0;-.642,2.5298,0;
Duplicates	ChEBI36513
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36513.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36513.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36513.sdf