CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188164 (102518)

Formula C₁₅H₂₆O

MW 222.37

InChIKey JOARPSTUQGJONT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.53

logP 3.7759

PSA 20.23

MR 70.7168

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.51342

PM7_Total_Energy_ev -2489.77585

PM7_Electronic_Energy_ev -19333.44264

PM7_Dipole_Debye 1.25781

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.062

PM7_LUMO_Energy_ev 1.419

PM7_COSMO_Area_square_ang 268.62

PM7_COSMO_Volue_cubic_ang 317.25

PM7_Electron_Affinity_ev -1.419

PM7_Ionization_Energy_ev 9.062

PM7_Energy_Gap_ev 10.481

PM7_Global_Hardness_ev 5.2405

PM7_Global_Softness_ev 0.19082148649937983

PM7_Chemical_Potential_ev -3.8215

PM7_Electronigativity_ev 3.8215

PM7_Back_Donation_Energy_ev -1.310125

PM7_Electrophilicity_ev 1.3933653515885889

OPENEYE_Name (1~{S},3~{a}~{R},4~{R},5~{S},7~{a}~{R})-1,5-dimethyl-4-(2-methylprop-1-enyl)-1,2,3,3~{a},5,6,7,7~{a}-octahydroinden-4-ol

SMILES C(=C(C)C)C1(C2CCC(C2CCC1C)C)O

Canonical_SMILES CC(=C[C@@]1(O)[C@@H](C)CC[C@H]2[C@H]1CC[C@@H]2C)C

InChI 1/C15H26O/c1-10(2)9-15(16)12(4)6-7-13-11(3)5-8-14(13)15/h9,11-14,16H,5-8H2,1-4H3

InChI_3D 1S/C15H26O/c1-10(2)9-15(16)12(4)6-7-13-11(3)5-8-14(13)15/h9,11-14,16H,5-8H2,1-4H3/t11-,12-,13+,14+,15+/m0/s1

AuxInfo 1/0/N:12,13,14,15,6,5,3,4,1,2,9,10,7,8,11,16/E:(1,2)/rA:42cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s4;s3;s4s7;s6s7;s5;s1s8s10;s2;s2;s9;s10;s11;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;/rC:1.9906,-2.8462,0;1.647,-3.7853,0;.868,.5079,0;2.6938,-1.3184,0;;3.2858,-.5036,0;1.736,0,0;1.736,-1.0071,0;2.6938,.311,0;0,-1.0058,0;.868,-1.5037,0;.6619,-3.9573,0;2.2885,-4.5524,0;1.9822,1.9098,0;-1.7237,-.7035,0;-.2561,-2.8449,0;2.4832,-2.7602,0;.5459,.8903,0;1.1901,.8903,0;3.1268,-1.5684,0;2.4904,-1.7752,0;-.4922,-.0878,0;-.1728,.4692,0;3.6573,-.169,0;3.6574,-.8382,0;1.3023,-.2487,0;2.1405,-.7132,0;3.1268,.561,0;-.1701,-1.476,0;.5759,-3.4647,0;.7479,-4.4498,0;.1694,-4.0433,0;1.9049,-4.8732,0;2.6721,-4.2317,0;2.6093,-4.936,0;1.5254,1.7064,0;2.4389,2.1131,0;1.7788,2.3666,0;-1.8101,-1.196,0;-1.6373,-.211,0;-2.2162,-.6172,0;-.7486,-2.7584,0;

Duplicates ChEBI188164

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188164.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188164.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188164.sdf

Formula	C₁₅H₂₆O
MW	222.37
InChIKey	JOARPSTUQGJONT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.53
logP	3.7759
PSA	20.23
MR	70.7168
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.51342
PM7_Total_Energy_ev	-2489.77585
PM7_Electronic_Energy_ev	-19333.44264
PM7_Dipole_Debye	1.25781
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.062
PM7_LUMO_Energy_ev	1.419
PM7_COSMO_Area_square_ang	268.62
PM7_COSMO_Volue_cubic_ang	317.25
PM7_Electron_Affinity_ev	-1.419
PM7_Ionization_Energy_ev	9.062
PM7_Energy_Gap_ev	10.481
PM7_Global_Hardness_ev	5.2405
PM7_Global_Softness_ev	0.19082148649937983
PM7_Chemical_Potential_ev	-3.8215
PM7_Electronigativity_ev	3.8215
PM7_Back_Donation_Energy_ev	-1.310125
PM7_Electrophilicity_ev	1.3933653515885889
OPENEYE_Name	(1~{S},3~{a}~{R},4~{R},5~{S},7~{a}~{R})-1,5-dimethyl-4-(2-methylprop-1-enyl)-1,2,3,3~{a},5,6,7,7~{a}-octahydroinden-4-ol
SMILES	C(=C(C)C)C1(C2CCC(C2CCC1C)C)O
Canonical_SMILES	CC(=C[C@@]1(O)[C@@H](C)CC[C@H]2[C@H]1CC[C@@H]2C)C
InChI	1/C15H26O/c1-10(2)9-15(16)12(4)6-7-13-11(3)5-8-14(13)15/h9,11-14,16H,5-8H2,1-4H3
InChI_3D	1S/C15H26O/c1-10(2)9-15(16)12(4)6-7-13-11(3)5-8-14(13)15/h9,11-14,16H,5-8H2,1-4H3/t11-,12-,13+,14+,15+/m0/s1
AuxInfo	1/0/N:12,13,14,15,6,5,3,4,1,2,9,10,7,8,11,16/E:(1,2)/rA:42cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s4;s3;s4s7;s6s7;s5;s1s8s10;s2;s2;s9;s10;s11;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;/rC:1.9906,-2.8462,0;1.647,-3.7853,0;.868,.5079,0;2.6938,-1.3184,0;;3.2858,-.5036,0;1.736,0,0;1.736,-1.0071,0;2.6938,.311,0;0,-1.0058,0;.868,-1.5037,0;.6619,-3.9573,0;2.2885,-4.5524,0;1.9822,1.9098,0;-1.7237,-.7035,0;-.2561,-2.8449,0;2.4832,-2.7602,0;.5459,.8903,0;1.1901,.8903,0;3.1268,-1.5684,0;2.4904,-1.7752,0;-.4922,-.0878,0;-.1728,.4692,0;3.6573,-.169,0;3.6574,-.8382,0;1.3023,-.2487,0;2.1405,-.7132,0;3.1268,.561,0;-.1701,-1.476,0;.5759,-3.4647,0;.7479,-4.4498,0;.1694,-4.0433,0;1.9049,-4.8732,0;2.6721,-4.2317,0;2.6093,-4.936,0;1.5254,1.7064,0;2.4389,2.1131,0;1.7788,2.3666,0;-1.8101,-1.196,0;-1.6373,-.211,0;-2.2162,-.6172,0;-.7486,-2.7584,0;
Duplicates	ChEBI188164
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188164.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188164.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188164.sdf