CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193170 (106553)

Formula C₁₅H₂₀O₃

MW 248.32

InChIKey WYQLDPBFXNVPJE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.36

logP 2.8922

PSA 49.69

MR 72.3428

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.60036

PM7_Total_Energy_ev -2998.26573

PM7_Electronic_Energy_ev -21249.63692

PM7_Dipole_Debye 1.10692

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.75

PM7_LUMO_Energy_ev 0.038

PM7_COSMO_Area_square_ang 276.73

PM7_COSMO_Volue_cubic_ang 319.02

PM7_Electron_Affinity_ev -0.038

PM7_Ionization_Energy_ev 8.75

PM7_Energy_Gap_ev 8.788

PM7_Global_Hardness_ev 4.394

PM7_Global_Softness_ev 0.2275830678197542

PM7_Chemical_Potential_ev -4.356

PM7_Electronigativity_ev 4.356

PM7_Back_Donation_Energy_ev -1.0985

PM7_Electrophilicity_ev 2.1591643149749657

OPENEYE_Name (2~{S},5~{S})-2-(1-hydroxy-1-methyl-ethyl)-5,8-dimethyl-2,5-dihydro-1-benzoxepin-7-ol

SMILES c1c2c(cc(c1O)C)OC(C=CC2C)C(C)(C)O

Canonical_SMILES C[C@H]1C=C[C@H](Oc2c1cc(O)c(c2)C)C(O)(C)C

InChI 1/C15H20O3/c1-9-5-6-14(15(3,4)17)18-13-7-10(2)12(16)8-11(9)13/h5-9,14,16-17H,1-4H3

InChI_3D 1S/C15H20O3/c1-9-5-6-14(15(3,4)17)18-13-7-10(2)12(16)8-11(9)13/h5-9,14,16-17H,1-4H3/t9-,14-/m0/s1

AuxInfo 1/0/N:12,11,13,14,7,8,2,1,9,4,3,6,5,10,15,17,18,16/E:(3,4)/rA:38cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;d2s3;s1d4;;d7;s3s7;s8;s4;s9;;;s10s13s14;s5s10;s6;s15;s1;s2;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s17;s18;/rC:3.0895,1.006,0;3.0837,-1.0052,0;2.222,.5029,0;3.9567,-.5076,0;2.2192,-.5026,0;3.9596,.4979,0;.4384,.9159,0;;1.429,1.1418,0;.436,-.9143,0;4.8206,-1.0112,0;.6725,2.7199,0;.4381,-2.9143,0;-.5629,-1.9154,0;.4371,-1.9143,0;1.4241,-1.1362,0;4.8276,.9945,0;1.4371,-1.9132,0;3.0902,1.506,0;3.0816,-1.5052,0;.1262,1.3065,0;-.5,.0004,0;1.821,1.4522,0;-.0516,-1.0249,0;4.5688,-1.4432,0;5.2526,-1.2631,0;5.0724,-.5793,0;.2217,2.5037,0;1.1234,2.936,0;.4564,3.1707,0;.9381,-2.9138,0;-.0619,-2.9148,0;.4386,-3.4143,0;-.5635,-1.4154,0;-.5624,-2.4154,0;-1.0629,-1.9159,0;4.8295,1.4945,0;1.6875,-2.346,0;

Duplicates ChEBI193170

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193170.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193170.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193170.sdf

Formula	C₁₅H₂₀O₃
MW	248.32
InChIKey	WYQLDPBFXNVPJE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.36
logP	2.8922
PSA	49.69
MR	72.3428
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.60036
PM7_Total_Energy_ev	-2998.26573
PM7_Electronic_Energy_ev	-21249.63692
PM7_Dipole_Debye	1.10692
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.75
PM7_LUMO_Energy_ev	0.038
PM7_COSMO_Area_square_ang	276.73
PM7_COSMO_Volue_cubic_ang	319.02
PM7_Electron_Affinity_ev	-0.038
PM7_Ionization_Energy_ev	8.75
PM7_Energy_Gap_ev	8.788
PM7_Global_Hardness_ev	4.394
PM7_Global_Softness_ev	0.2275830678197542
PM7_Chemical_Potential_ev	-4.356
PM7_Electronigativity_ev	4.356
PM7_Back_Donation_Energy_ev	-1.0985
PM7_Electrophilicity_ev	2.1591643149749657
OPENEYE_Name	(2~{S},5~{S})-2-(1-hydroxy-1-methyl-ethyl)-5,8-dimethyl-2,5-dihydro-1-benzoxepin-7-ol
SMILES	c1c2c(cc(c1O)C)OC(C=CC2C)C(C)(C)O
Canonical_SMILES	C[C@H]1C=C[C@H](Oc2c1cc(O)c(c2)C)C(O)(C)C
InChI	1/C15H20O3/c1-9-5-6-14(15(3,4)17)18-13-7-10(2)12(16)8-11(9)13/h5-9,14,16-17H,1-4H3
InChI_3D	1S/C15H20O3/c1-9-5-6-14(15(3,4)17)18-13-7-10(2)12(16)8-11(9)13/h5-9,14,16-17H,1-4H3/t9-,14-/m0/s1
AuxInfo	1/0/N:12,11,13,14,7,8,2,1,9,4,3,6,5,10,15,17,18,16/E:(3,4)/rA:38cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;d2s3;s1d4;;d7;s3s7;s8;s4;s9;;;s10s13s14;s5s10;s6;s15;s1;s2;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s17;s18;/rC:3.0895,1.006,0;3.0837,-1.0052,0;2.222,.5029,0;3.9567,-.5076,0;2.2192,-.5026,0;3.9596,.4979,0;.4384,.9159,0;;1.429,1.1418,0;.436,-.9143,0;4.8206,-1.0112,0;.6725,2.7199,0;.4381,-2.9143,0;-.5629,-1.9154,0;.4371,-1.9143,0;1.4241,-1.1362,0;4.8276,.9945,0;1.4371,-1.9132,0;3.0902,1.506,0;3.0816,-1.5052,0;.1262,1.3065,0;-.5,.0004,0;1.821,1.4522,0;-.0516,-1.0249,0;4.5688,-1.4432,0;5.2526,-1.2631,0;5.0724,-.5793,0;.2217,2.5037,0;1.1234,2.936,0;.4564,3.1707,0;.9381,-2.9138,0;-.0619,-2.9148,0;.4386,-3.4143,0;-.5635,-1.4154,0;-.5624,-2.4154,0;-1.0629,-1.9159,0;4.8295,1.4945,0;1.6875,-2.346,0;
Duplicates	ChEBI193170
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193170.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193170.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193170.sdf