CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193566 (2536070)

Formula C₁₅H₂₂O₃

MW 250.34

InChIKey RVUTZSYWXGDMCS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.22

logP 2.2351

PSA 38.69

MR 71.0818

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.98529

PM7_Total_Energy_ev -3025.29516

PM7_Electronic_Energy_ev -21291.19494

PM7_Dipole_Debye 3.83511

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.205

PM7_LUMO_Energy_ev 0.562

PM7_COSMO_Area_square_ang 297.04

PM7_COSMO_Volue_cubic_ang 329.42

PM7_Electron_Affinity_ev -0.562

PM7_Ionization_Energy_ev 9.205

PM7_Energy_Gap_ev 9.767

PM7_Global_Hardness_ev 4.8835

PM7_Global_Softness_ev 0.2047711682195147

PM7_Chemical_Potential_ev -4.3215

PM7_Electronigativity_ev 4.3215

PM7_Back_Donation_Energy_ev -1.220875

PM7_Electrophilicity_ev 1.9120878724275623

OPENEYE_Name [(2~{R},3~{R},4~{S},5~{S})-2,4-dimethyl-5-(2-phenylethoxy)tetrahydrofuran-3-yl]methanol

SMILES c1ccc(cc1)CCOC2C(C(C(O2)C)CO)C

Canonical_SMILES OC[C@@H]1[C@@H](C)O[C@@H]([C@H]1C)OCCc1ccccc1

InChI 1/C15H22O3/c1-11-14(10-16)12(2)18-15(11)17-9-8-13-6-4-3-5-7-13/h3-7,11-12,14-16H,8-10H2,1-2H3

InChI_3D 1S/C15H22O3/c1-11-14(10-16)12(2)18-15(11)17-9-8-13-6-4-3-5-7-13/h3-7,11-12,14-16H,8-10H2,1-2H3/t11-,12+,14-,15-/m0/s1

AuxInfo 1/0/N:11,12,1,2,3,4,5,13,15,14,8,9,6,7,10,17,18,16/E:(4,5)(6,7)/rA:40cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s8;s8;s9;s6;s7;s13;s9s10;s14;s10s15;s1;s2;s3;s4;s5;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s17;/rC:4.324,6.1538,0;4.8256,5.2886,0;3.324,6.1577,0;4.3221,4.4186,0;2.8205,5.2877,0;3.317,4.4138,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.7127,-.3666,0;-1.1837,2.4661,0;2.8161,3.5483,0;.1814,-1.7406,0;2.3151,2.6828,0;.5008,1.5426,0;.2851,-2.7352,0;1.8142,1.8173,0;4.5745,6.5865,0;5.3256,5.2888,0;3.0751,6.5914,0;4.5729,3.9861,0;2.3205,5.2897,0;-.4893,-.1031,0;.9488,-.4972,0;-.7634,.7487,0;1.7697,.7476,0;2.8174,.1223,0;2.6079,-.8555,0;3.2016,-.4713,0;-1.6163,2.2155,0;-.751,2.7167,0;-1.4343,2.8988,0;3.2488,3.2978,0;2.3833,3.7987,0;.6787,-1.6887,0;-.3159,-1.7924,0;2.7479,2.4323,0;1.8824,2.9332,0;.7417,-2.939,0;

Duplicates CHEMBL5193566;CHEMBL5204129

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193566.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193566.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193566.sdf

Formula	C₁₅H₂₂O₃
MW	250.34
InChIKey	RVUTZSYWXGDMCS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.22
logP	2.2351
PSA	38.69
MR	71.0818
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.98529
PM7_Total_Energy_ev	-3025.29516
PM7_Electronic_Energy_ev	-21291.19494
PM7_Dipole_Debye	3.83511
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.205
PM7_LUMO_Energy_ev	0.562
PM7_COSMO_Area_square_ang	297.04
PM7_COSMO_Volue_cubic_ang	329.42
PM7_Electron_Affinity_ev	-0.562
PM7_Ionization_Energy_ev	9.205
PM7_Energy_Gap_ev	9.767
PM7_Global_Hardness_ev	4.8835
PM7_Global_Softness_ev	0.2047711682195147
PM7_Chemical_Potential_ev	-4.3215
PM7_Electronigativity_ev	4.3215
PM7_Back_Donation_Energy_ev	-1.220875
PM7_Electrophilicity_ev	1.9120878724275623
OPENEYE_Name	[(2~{R},3~{R},4~{S},5~{S})-2,4-dimethyl-5-(2-phenylethoxy)tetrahydrofuran-3-yl]methanol
SMILES	c1ccc(cc1)CCOC2C(C(C(O2)C)CO)C
Canonical_SMILES	OC[C@@H]1[C@@H](C)O[C@@H]([C@H]1C)OCCc1ccccc1
InChI	1/C15H22O3/c1-11-14(10-16)12(2)18-15(11)17-9-8-13-6-4-3-5-7-13/h3-7,11-12,14-16H,8-10H2,1-2H3
InChI_3D	1S/C15H22O3/c1-11-14(10-16)12(2)18-15(11)17-9-8-13-6-4-3-5-7-13/h3-7,11-12,14-16H,8-10H2,1-2H3/t11-,12+,14-,15-/m0/s1
AuxInfo	1/0/N:11,12,1,2,3,4,5,13,15,14,8,9,6,7,10,17,18,16/E:(4,5)(6,7)/rA:40cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s8;s8;s9;s6;s7;s13;s9s10;s14;s10s15;s1;s2;s3;s4;s5;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s17;/rC:4.324,6.1538,0;4.8256,5.2886,0;3.324,6.1577,0;4.3221,4.4186,0;2.8205,5.2877,0;3.317,4.4138,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.7127,-.3666,0;-1.1837,2.4661,0;2.8161,3.5483,0;.1814,-1.7406,0;2.3151,2.6828,0;.5008,1.5426,0;.2851,-2.7352,0;1.8142,1.8173,0;4.5745,6.5865,0;5.3256,5.2888,0;3.0751,6.5914,0;4.5729,3.9861,0;2.3205,5.2897,0;-.4893,-.1031,0;.9488,-.4972,0;-.7634,.7487,0;1.7697,.7476,0;2.8174,.1223,0;2.6079,-.8555,0;3.2016,-.4713,0;-1.6163,2.2155,0;-.751,2.7167,0;-1.4343,2.8988,0;3.2488,3.2978,0;2.3833,3.7987,0;.6787,-1.6887,0;-.3159,-1.7924,0;2.7479,2.4323,0;1.8824,2.9332,0;.7417,-2.939,0;
Duplicates	CHEMBL5193566;CHEMBL5204129
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193566.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193566.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193566.sdf