CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192552_s0 (106108)

Formula C₁₅H₂₀O

MW 216.32

InChIKey RWNMGACJGXHHHN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.75

logP 3.8964

PSA 9.23

MR 66.96

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.76103

PM7_Total_Energy_ev -2408.54361

PM7_Electronic_Energy_ev -17724.08361

PM7_Dipole_Debye 1.47352

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.089

PM7_LUMO_Energy_ev 0.391

PM7_COSMO_Area_square_ang 248.58

PM7_COSMO_Volue_cubic_ang 286.58

PM7_Electron_Affinity_ev -0.391

PM7_Ionization_Energy_ev 9.089

PM7_Energy_Gap_ev 9.48

PM7_Global_Hardness_ev 4.74

PM7_Global_Softness_ev 0.2109704641350211

PM7_Chemical_Potential_ev -4.349

PM7_Electronigativity_ev 4.349

PM7_Back_Donation_Energy_ev -1.185

PM7_Electrophilicity_ev 1.995126687763713

OPENEYE_Name (1~{S},8~{R})-4,8,10,10-tetramethyl-9-oxatricyclo[6.2.2.0^{2,7}]dodeca-2(7),3,5-triene

SMILES c1cc(cc2c1C3(CCC2C(O3)(C)C)C)C

Canonical_SMILES Cc1ccc2c(c1)[C@@H]1CC[C@@]2(C)OC1(C)C

InChI 1/C15H20O/c1-10-5-6-13-11(9-10)12-7-8-15(13,4)16-14(12,2)3/h5-6,9,12H,7-8H2,1-4H3

InChI_3D 1S/C15H20O/c1-10-5-6-13-11(9-10)12-7-8-15(13,4)16-14(12,2)3/h5-6,9,12H,7-8H2,1-4H3/t12-,15+/m0/s1

AuxInfo 1/0/N:12,14,15,13,2,1,7,8,3,6,5,9,4,11,10,16/E:(2,3)/rA:36cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s7;s5s7;s4s8;s9;s6;s10;s11;s11;s10s11;s1;s2;s3;s7;s7;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:-1.2191,-.6925,0;;-1.2074,2.1136,0;-2.4246,.0101,0;-2.4187,1.4132,0;.0058,1.403,0;-4.8406,1.4132,0;-4.8406,.0101,0;-3.6296,2.1219,0;-3.6296,-.6844,0;-2.8493,1.3778,0;.8744,1.8985,0;-3.6285,-1.6844,0;-2.3572,2.2484,0;-1.1614,.9156,0;-2.8775,-.0253,0;-1.2219,-1.1925,0;.4316,-.2524,0;-1.206,2.6136,0;-5.3328,1.3254,0;-5.0135,1.8824,0;-5.0107,-.4601,0;-5.3331,.0964,0;-3.6296,2.6219,0;1.1222,1.4642,0;.6267,2.3328,0;1.3087,2.1462,0;-3.1285,-1.6839,0;-4.1285,-1.6849,0;-3.628,-2.1844,0;-2.7925,2.4944,0;-1.922,2.0023,0;-2.1112,2.6836,0;-1.0294,1.3979,0;-.6792,.7835,0;-1.2935,.4334,0;

Duplicates ChEBI192552_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192552_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192552_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192552_s0.sdf

Formula	C₁₅H₂₀O
MW	216.32
InChIKey	RWNMGACJGXHHHN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.75
logP	3.8964
PSA	9.23
MR	66.96
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.76103
PM7_Total_Energy_ev	-2408.54361
PM7_Electronic_Energy_ev	-17724.08361
PM7_Dipole_Debye	1.47352
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.089
PM7_LUMO_Energy_ev	0.391
PM7_COSMO_Area_square_ang	248.58
PM7_COSMO_Volue_cubic_ang	286.58
PM7_Electron_Affinity_ev	-0.391
PM7_Ionization_Energy_ev	9.089
PM7_Energy_Gap_ev	9.48
PM7_Global_Hardness_ev	4.74
PM7_Global_Softness_ev	0.2109704641350211
PM7_Chemical_Potential_ev	-4.349
PM7_Electronigativity_ev	4.349
PM7_Back_Donation_Energy_ev	-1.185
PM7_Electrophilicity_ev	1.995126687763713
OPENEYE_Name	(1~{S},8~{R})-4,8,10,10-tetramethyl-9-oxatricyclo[6.2.2.0^{2,7}]dodeca-2(7),3,5-triene
SMILES	c1cc(cc2c1C3(CCC2C(O3)(C)C)C)C
Canonical_SMILES	Cc1ccc2c(c1)[C@@H]1CC[C@@]2(C)OC1(C)C
InChI	1/C15H20O/c1-10-5-6-13-11(9-10)12-7-8-15(13,4)16-14(12,2)3/h5-6,9,12H,7-8H2,1-4H3
InChI_3D	1S/C15H20O/c1-10-5-6-13-11(9-10)12-7-8-15(13,4)16-14(12,2)3/h5-6,9,12H,7-8H2,1-4H3/t12-,15+/m0/s1
AuxInfo	1/0/N:12,14,15,13,2,1,7,8,3,6,5,9,4,11,10,16/E:(2,3)/rA:36cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s7;s5s7;s4s8;s9;s6;s10;s11;s11;s10s11;s1;s2;s3;s7;s7;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:-1.2191,-.6925,0;;-1.2074,2.1136,0;-2.4246,.0101,0;-2.4187,1.4132,0;.0058,1.403,0;-4.8406,1.4132,0;-4.8406,.0101,0;-3.6296,2.1219,0;-3.6296,-.6844,0;-2.8493,1.3778,0;.8744,1.8985,0;-3.6285,-1.6844,0;-2.3572,2.2484,0;-1.1614,.9156,0;-2.8775,-.0253,0;-1.2219,-1.1925,0;.4316,-.2524,0;-1.206,2.6136,0;-5.3328,1.3254,0;-5.0135,1.8824,0;-5.0107,-.4601,0;-5.3331,.0964,0;-3.6296,2.6219,0;1.1222,1.4642,0;.6267,2.3328,0;1.3087,2.1462,0;-3.1285,-1.6839,0;-4.1285,-1.6849,0;-3.628,-2.1844,0;-2.7925,2.4944,0;-1.922,2.0023,0;-2.1112,2.6836,0;-1.0294,1.3979,0;-.6792,.7835,0;-1.2935,.4334,0;
Duplicates	ChEBI192552_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192552_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192552_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192552_s0.sdf