CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192008_s0 (105709)

Formula C₁₅H₂₆O

MW 222.37

InChIKey DPQYOKVMVCQHMY-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 4

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 3.94

logP 3.92

PSA 20.23

MR 70.4568

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.14921

PM7_Total_Energy_ev -2489.59167

PM7_Electronic_Energy_ev -19408.47422

PM7_Dipole_Debye 2.28833

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.575

PM7_LUMO_Energy_ev 1.319

PM7_COSMO_Area_square_ang 261.59

PM7_COSMO_Volue_cubic_ang 313.93

PM7_Electron_Affinity_ev -1.319

PM7_Ionization_Energy_ev 9.575

PM7_Energy_Gap_ev 10.894

PM7_Global_Hardness_ev 5.447

PM7_Global_Softness_ev 0.18358729575913346

PM7_Chemical_Potential_ev -4.128

PM7_Electronigativity_ev 4.128

PM7_Back_Donation_Energy_ev -1.36175

PM7_Electrophilicity_ev 1.5641990086286028

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

SMILES C=C(C1CCC2(CCCC(C2C1)(C)O)C)C

Canonical_SMILES CC(=C)[C@H]1CC[C@@]2([C@@H](C1)[C@](C)(O)CCC2)C

InChI 1/C15H26O/c1-11(2)12-6-9-14(3)7-5-8-15(4,16)13(14)10-12/h12-13,16H,1,5-10H2,2-4H3

InChI_3D 1S/C15H26O/c1-11(2)12-6-9-14(3)7-5-8-15(4,16)13(14)10-12/h12-13,16H,1,5-10H2,2-4H3/t12-,13+,14+,15+/m0/s1

AuxInfo 1/0/N:1,13,14,15,3,4,5,7,6,8,2,9,10,11,12,16/rA:42cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s4;s3;;s2s4s8;s8;s5s6s10;s7s10;s2;s11;s12;s12;s1;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;/rC:3.4294,3.4184,0;4.0722,2.6523,0;;3.4748,.0022,0;.8679,-.4978,0;2.6038,-.4989,0;0,1.0057,0;2.6012,1.5124,0;3.4735,1.0079,0;1.7358,1.0057,0;1.7371,0,0;.8679,1.5135,0;5.057,2.8259,0;.8716,.5009,0;-.2596,2.8519,0;1.9954,2.8519,0;3.6005,3.8882,0;2.937,3.3316,0;-.1701,-.4702,0;-.4925,.0864,0;3.9672,.0892,0;3.6455,-.4677,0;1.1888,-.8813,0;.5468,-.8811,0;2.925,-.8821,0;2.2825,-.882,0;-.4922,.9179,0;-.1728,1.4749,0;2.2783,1.8942,0;2.922,1.8959,0;3.966,.9214,0;2.1697,.7573,0;5.1438,2.3335,0;4.9702,3.3183,0;5.5494,2.9127,0;.6211,.0682,0;1.1221,.9337,0;.4389,.7514,0;-.642,2.5298,0;.1228,3.174,0;-.5817,3.2343,0;1.8253,3.3221,0;

Duplicates ChEBI192008_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192008_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192008_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192008_s0.sdf

Formula	C₁₅H₂₆O
MW	222.37
InChIKey	DPQYOKVMVCQHMY-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	4
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	3.94
logP	3.92
PSA	20.23
MR	70.4568
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.14921
PM7_Total_Energy_ev	-2489.59167
PM7_Electronic_Energy_ev	-19408.47422
PM7_Dipole_Debye	2.28833
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.575
PM7_LUMO_Energy_ev	1.319
PM7_COSMO_Area_square_ang	261.59
PM7_COSMO_Volue_cubic_ang	313.93
PM7_Electron_Affinity_ev	-1.319
PM7_Ionization_Energy_ev	9.575
PM7_Energy_Gap_ev	10.894
PM7_Global_Hardness_ev	5.447
PM7_Global_Softness_ev	0.18358729575913346
PM7_Chemical_Potential_ev	-4.128
PM7_Electronigativity_ev	4.128
PM7_Back_Donation_Energy_ev	-1.36175
PM7_Electrophilicity_ev	1.5641990086286028
OPENEYE_Name	(1~{R},4~{a}~{R},7~{S},8~{a}~{R})-7-isopropenyl-1,4~{a}-dimethyl-decalin-1-ol
SMILES	C=C(C1CCC2(CCCC(C2C1)(C)O)C)C
Canonical_SMILES	CC(=C)[C@H]1CC[C@@]2([C@@H](C1)[C@](C)(O)CCC2)C
InChI	1/C15H26O/c1-11(2)12-6-9-14(3)7-5-8-15(4,16)13(14)10-12/h12-13,16H,1,5-10H2,2-4H3
InChI_3D	1S/C15H26O/c1-11(2)12-6-9-14(3)7-5-8-15(4,16)13(14)10-12/h12-13,16H,1,5-10H2,2-4H3/t12-,13+,14+,15+/m0/s1
AuxInfo	1/0/N:1,13,14,15,3,4,5,7,6,8,2,9,10,11,12,16/rA:42cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s4;s3;;s2s4s8;s8;s5s6s10;s7s10;s2;s11;s12;s12;s1;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;/rC:3.4294,3.4184,0;4.0722,2.6523,0;;3.4748,.0022,0;.8679,-.4978,0;2.6038,-.4989,0;0,1.0057,0;2.6012,1.5124,0;3.4735,1.0079,0;1.7358,1.0057,0;1.7371,0,0;.8679,1.5135,0;5.057,2.8259,0;.8716,.5009,0;-.2596,2.8519,0;1.9954,2.8519,0;3.6005,3.8882,0;2.937,3.3316,0;-.1701,-.4702,0;-.4925,.0864,0;3.9672,.0892,0;3.6455,-.4677,0;1.1888,-.8813,0;.5468,-.8811,0;2.925,-.8821,0;2.2825,-.882,0;-.4922,.9179,0;-.1728,1.4749,0;2.2783,1.8942,0;2.922,1.8959,0;3.966,.9214,0;2.1697,.7573,0;5.1438,2.3335,0;4.9702,3.3183,0;5.5494,2.9127,0;.6211,.0682,0;1.1221,.9337,0;.4389,.7514,0;-.642,2.5298,0;.1228,3.174,0;-.5817,3.2343,0;1.8253,3.3221,0;
Duplicates	ChEBI192008_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192008_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192008_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192008_s0.sdf