CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36754_s0 (11961)

Formula C₁₅H₂₈

MW 208.39

InChIKey HFHBKDQLMMKJAY-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 3

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 -59.53248

PM7_Total_Energy_ev -2221.99104

PM7_Electronic_Energy_ev -17780.22698

PM7_Dipole_Debye 0.06589

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.331

PM7_LUMO_Energy_ev 3.702

PM7_COSMO_Area_square_ang 259.94

PM7_COSMO_Volue_cubic_ang 311.46

PM7_Electron_Affinity_ev -3.702

PM7_Ionization_Energy_ev 10.331

PM7_Energy_Gap_ev 14.033

PM7_Global_Hardness_ev 7.0165

PM7_Global_Softness_ev 0.14252120002850424

PM7_Chemical_Potential_ev -3.3145

PM7_Electronigativity_ev 3.3145

PM7_Back_Donation_Energy_ev -1.754125

PM7_Electrophilicity_ev 0.7828625561177225

OPENEYE_Name (3~{R},6~{S},10~{R})-3-isopropyl-6,10-dimethyl-spiro[4.5]decane

SMILES C1CC(C2(CCC(C2)C(C)C)C(C1)C)C

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

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

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

AuxInfo 1/0/N:13,14,11,12,1,2,3,4,5,6,15,8,9,7,10/E:(1,2)(3,4)(6,7)(12,13)/rA:43cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;;s4s6;s2;s3;s5s6s8s9;s8;s9;;;s7s13s14;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:;.5073,-.869,0;.5073,.8746,0;3.575,-.5016,0;2.617,-.8182,0;2.6088,.8144,0;3.57,.5074,0;1.5163,-.869,0;1.5163,.8746,0;2.0197,-.0049,0;1.2102,-2.592,0;1.2146,2.5984,0;4.9045,2.0179,0;4.1283,3.2001,0;3.9253,2.221,0;-.3822,-.3224,0;-.3831,.3213,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;4.072,-.4469,0;3.6814,-.9901,0;2.8227,-1.2739,0;2.1853,-1.0704,0;2.1746,1.0622,0;2.8099,1.2722,0;4.0675,.4576,0;1.9857,-1.0412,0;1.9866,1.0444,0;.7179,-2.5046,0;1.1227,-3.0843,0;1.7025,-2.6795,0;.7221,2.5122,0;1.7071,2.6846,0;1.1284,3.0909,0;5.006,2.5075,0;4.803,1.5283,0;5.3941,1.9164,0;3.6387,3.3016,0;4.6179,3.0986,0;4.2298,3.6897,0;3.4357,2.3225,0;

Duplicates ChEBI36754_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36754_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36754_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36754_s0.sdf

Formula	C₁₅H₂₈
MW	208.39
InChIKey	HFHBKDQLMMKJAY-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	3
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	-59.53248
PM7_Total_Energy_ev	-2221.99104
PM7_Electronic_Energy_ev	-17780.22698
PM7_Dipole_Debye	0.06589
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.331
PM7_LUMO_Energy_ev	3.702
PM7_COSMO_Area_square_ang	259.94
PM7_COSMO_Volue_cubic_ang	311.46
PM7_Electron_Affinity_ev	-3.702
PM7_Ionization_Energy_ev	10.331
PM7_Energy_Gap_ev	14.033
PM7_Global_Hardness_ev	7.0165
PM7_Global_Softness_ev	0.14252120002850424
PM7_Chemical_Potential_ev	-3.3145
PM7_Electronigativity_ev	3.3145
PM7_Back_Donation_Energy_ev	-1.754125
PM7_Electrophilicity_ev	0.7828625561177225
OPENEYE_Name	(3~{R},6~{S},10~{R})-3-isopropyl-6,10-dimethyl-spiro[4.5]decane
SMILES	C1CC(C2(CCC(C2)C(C)C)C(C1)C)C
Canonical_SMILES	CC([C@@H]1CC[C@@]2(C1)[C@@H](C)CCC[C@H]2C)C
InChI	1/C15H28/c1-11(2)14-8-9-15(10-14)12(3)6-5-7-13(15)4/h11-14H,5-10H2,1-4H3
InChI_3D	1S/C15H28/c1-11(2)14-8-9-15(10-14)12(3)6-5-7-13(15)4/h11-14H,5-10H2,1-4H3/t12-,13+,14-,15+/m1/s1
AuxInfo	1/0/N:13,14,11,12,1,2,3,4,5,6,15,8,9,7,10/E:(1,2)(3,4)(6,7)(12,13)/rA:43cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;;s4s6;s2;s3;s5s6s8s9;s8;s9;;;s7s13s14;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:;.5073,-.869,0;.5073,.8746,0;3.575,-.5016,0;2.617,-.8182,0;2.6088,.8144,0;3.57,.5074,0;1.5163,-.869,0;1.5163,.8746,0;2.0197,-.0049,0;1.2102,-2.592,0;1.2146,2.5984,0;4.9045,2.0179,0;4.1283,3.2001,0;3.9253,2.221,0;-.3822,-.3224,0;-.3831,.3213,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;4.072,-.4469,0;3.6814,-.9901,0;2.8227,-1.2739,0;2.1853,-1.0704,0;2.1746,1.0622,0;2.8099,1.2722,0;4.0675,.4576,0;1.9857,-1.0412,0;1.9866,1.0444,0;.7179,-2.5046,0;1.1227,-3.0843,0;1.7025,-2.6795,0;.7221,2.5122,0;1.7071,2.6846,0;1.1284,3.0909,0;5.006,2.5075,0;4.803,1.5283,0;5.3941,1.9164,0;3.6387,3.3016,0;4.6179,3.0986,0;4.2298,3.6897,0;3.4357,2.3225,0;
Duplicates	ChEBI36754_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36754_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36754_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36754_s0.sdf