CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185268 (99912)

Formula C₁₅H₂₆O₂

MW 238.37

InChIKey BWXJQHJHGMZLBT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.07

logP 2.7247

PSA 40.46

MR 69.4206

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.84096

PM7_Total_Energy_ev -2785.35222

PM7_Electronic_Energy_ev -22408.78245

PM7_Dipole_Debye 1.13428

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.119

PM7_LUMO_Energy_ev 2.99

PM7_COSMO_Area_square_ang 253.11

PM7_COSMO_Volue_cubic_ang 316.59

PM7_Electron_Affinity_ev -2.99

PM7_Ionization_Energy_ev 10.119

PM7_Energy_Gap_ev 13.109

PM7_Global_Hardness_ev 6.5545

PM7_Global_Softness_ev 0.1525669387443741

PM7_Chemical_Potential_ev -3.5645

PM7_Electronigativity_ev 3.5645

PM7_Back_Donation_Energy_ev -1.638625

PM7_Electrophilicity_ev 0.9692318445342895

OPENEYE_Name (1~{S},2~{S},5~{S},8~{R},9~{R})-4,4,8-trimethyltricyclo[6.3.1.0^{1,5}]dodecane-2,9-diol

SMILES C1CC2(CC3(C1C(CC3O)(C)C)CCC2O)C

Canonical_SMILES O[C@H]1CC([C@H]2[C@]31CC[C@H]([C@](C3)(C)CC2)O)(C)C

InChI 1/C15H26O2/c1-13(2)8-12(17)15-7-5-11(16)14(3,9-15)6-4-10(13)15/h10-12,16-17H,4-9H2,1-3H3

InChI_3D 1S/C15H26O2/c1-13(2)8-12(17)15-7-5-11(16)14(3,9-15)6-4-10(13)15/h10-12,16-17H,4-9H2,1-3H3/t10-,11+,12-,14+,15-/m0/s1

AuxInfo 1/0/N:14,15,13,1,2,4,3,5,6,7,8,9,12,11,10,16,17/E:(1,2)/rA:43cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1;;;s1;s2;s5;s3s6s7s9;s4s6s8;s5s7;s11;s12;s12;s8;s9;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;/rC:-3.049,.0127,0;;-.5131,-.8789,0;-2.5439,.8941,0;-2.0064,-2.4393,0;-1.0182,.0076,0;-2.5334,-.8743,0;-.5131,.8846,0;-1.1874,-1.8306,0;-1.513,-.8635,0;-1.5234,.8941,0;-2.8385,-1.8481,0;-1.5152,2.6441,0;-3.6974,-3.3728,0;-4.4446,-1.1532,0;1.1324,1.4802,0;-.6781,-2.6912,0;-3.431,-.3099,0;-3.433,.3329,0;.3831,.3213,0;.3822,-.3224,0;-.0447,-1.0538,0;-.6058,-1.3702,0;-3.0141,1.0641,0;-2.4576,1.3866,0;-1.6679,-2.8073,0;-2.337,-2.8144,0;-.6347,.3285,0;-.6343,-.3127,0;-3.0303,-.9299,0;-.5972,1.3775,0;-.7328,-1.6224,0;-2.0152,2.6464,0;-1.0152,2.6417,0;-1.5128,3.1441,0;-3.2618,-3.6182,0;-4.1331,-3.1274,0;-3.9428,-3.8084,0;-4.6432,-1.6121,0;-4.2461,-.6943,0;-4.9035,-.9547,0;1.2201,1.9724,0;-.1781,-2.6858,0;

Duplicates ChEBI185268

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185268.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185268.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185268.sdf

Formula	C₁₅H₂₆O₂
MW	238.37
InChIKey	BWXJQHJHGMZLBT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.07
logP	2.7247
PSA	40.46
MR	69.4206
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.84096
PM7_Total_Energy_ev	-2785.35222
PM7_Electronic_Energy_ev	-22408.78245
PM7_Dipole_Debye	1.13428
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.119
PM7_LUMO_Energy_ev	2.99
PM7_COSMO_Area_square_ang	253.11
PM7_COSMO_Volue_cubic_ang	316.59
PM7_Electron_Affinity_ev	-2.99
PM7_Ionization_Energy_ev	10.119
PM7_Energy_Gap_ev	13.109
PM7_Global_Hardness_ev	6.5545
PM7_Global_Softness_ev	0.1525669387443741
PM7_Chemical_Potential_ev	-3.5645
PM7_Electronigativity_ev	3.5645
PM7_Back_Donation_Energy_ev	-1.638625
PM7_Electrophilicity_ev	0.9692318445342895
OPENEYE_Name	(1~{S},2~{S},5~{S},8~{R},9~{R})-4,4,8-trimethyltricyclo[6.3.1.0^{1,5}]dodecane-2,9-diol
SMILES	C1CC2(CC3(C1C(CC3O)(C)C)CCC2O)C
Canonical_SMILES	O[C@H]1CC([C@H]2[C@]31CC[C@H]([C@](C3)(C)CC2)O)(C)C
InChI	1/C15H26O2/c1-13(2)8-12(17)15-7-5-11(16)14(3,9-15)6-4-10(13)15/h10-12,16-17H,4-9H2,1-3H3
InChI_3D	1S/C15H26O2/c1-13(2)8-12(17)15-7-5-11(16)14(3,9-15)6-4-10(13)15/h10-12,16-17H,4-9H2,1-3H3/t10-,11+,12-,14+,15-/m0/s1
AuxInfo	1/0/N:14,15,13,1,2,4,3,5,6,7,8,9,12,11,10,16,17/E:(1,2)/rA:43cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1;;;s1;s2;s5;s3s6s7s9;s4s6s8;s5s7;s11;s12;s12;s8;s9;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;/rC:-3.049,.0127,0;;-.5131,-.8789,0;-2.5439,.8941,0;-2.0064,-2.4393,0;-1.0182,.0076,0;-2.5334,-.8743,0;-.5131,.8846,0;-1.1874,-1.8306,0;-1.513,-.8635,0;-1.5234,.8941,0;-2.8385,-1.8481,0;-1.5152,2.6441,0;-3.6974,-3.3728,0;-4.4446,-1.1532,0;1.1324,1.4802,0;-.6781,-2.6912,0;-3.431,-.3099,0;-3.433,.3329,0;.3831,.3213,0;.3822,-.3224,0;-.0447,-1.0538,0;-.6058,-1.3702,0;-3.0141,1.0641,0;-2.4576,1.3866,0;-1.6679,-2.8073,0;-2.337,-2.8144,0;-.6347,.3285,0;-.6343,-.3127,0;-3.0303,-.9299,0;-.5972,1.3775,0;-.7328,-1.6224,0;-2.0152,2.6464,0;-1.0152,2.6417,0;-1.5128,3.1441,0;-3.2618,-3.6182,0;-4.1331,-3.1274,0;-3.9428,-3.8084,0;-4.6432,-1.6121,0;-4.2461,-.6943,0;-4.9035,-.9547,0;1.2201,1.9724,0;-.1781,-2.6858,0;
Duplicates	ChEBI185268
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185268.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185268.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185268.sdf