CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191757 (2534095)

Formula C₁₆H₂₄O₂

MW 248.36

InChIKey KLHNZTPHSKREIS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 7

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.15

logP 3.9426

PSA 18.46

MR 74.727

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.29242

PM7_Total_Energy_ev -2879.7587

PM7_Electronic_Energy_ev -19323.65793

PM7_Dipole_Debye 2.90995

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.626

PM7_LUMO_Energy_ev 0.148

PM7_COSMO_Area_square_ang 318.66

PM7_COSMO_Volue_cubic_ang 335.41

PM7_Electron_Affinity_ev -0.148

PM7_Ionization_Energy_ev 9.626

PM7_Energy_Gap_ev 9.774

PM7_Global_Hardness_ev 4.887

PM7_Global_Softness_ev 0.2046245140167792

PM7_Chemical_Potential_ev -4.739

PM7_Electronigativity_ev 4.739

PM7_Back_Donation_Energy_ev -1.22175

PM7_Electrophilicity_ev 2.297741047677512

OPENEYE_Name 3-(cyclohexoxy)propoxymethylbenzene

SMILES c1ccc(cc1)COCCCOC2CCCCC2

Canonical_SMILES C(OCc1ccccc1)CCOC1CCCCC1

InChI 1/C16H24O2/c1-3-8-15(9-4-1)14-17-12-7-13-18-16-10-5-2-6-11-16/h1,3-4,8-9,16H,2,5-7,10-14H2

InChI_3D 1S/C16H24O2/c1-3-8-15(9-4-1)14-17-12-7-13-18-16-10-5-2-6-11-16/h1,3-4,8-9,16H,2,5-7,10-14H2

AuxInfo 1/0/N:1,7,2,3,8,9,14,4,5,10,11,16,15,13,6,12,18,17/E:(3,4)(5,6)(8,9)(10,11)/rA:42nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s8;s9;s10s11;s6;;s14;s14;s12s15;s13s16;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.2953,11.2979,0;1.6382,10.3585,0;.3113,11.4764,0;.9906,9.5898,0;-.3363,10.7076,0;0,9.7604,0;0,3.0104,0;0,6.0104,0;0,7.0104,0;0,5.0104,0;0,8.0104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2968,11.7979,0;1.7878,11.3842,0;2.0712,10.6085,0;1.9592,9.9752,0;-.121,11.7276,0;.4841,11.9455,0;1.4236,9.3398,0;.8205,9.1196,0;-.7708,10.4602,0;-.6562,11.0919,0;-.4927,9.6755,0;-.5,3.0104,0;.5,3.0104,0;.5,6.0104,0;-.5,6.0104,0;-.5,7.0104,0;.5,7.0104,0;.5,5.0104,0;-.5,5.0104,0;

Duplicates CHEMBL5191757

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191757.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191757.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191757.sdf

Formula	C₁₆H₂₄O₂
MW	248.36
InChIKey	KLHNZTPHSKREIS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	7
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.15
logP	3.9426
PSA	18.46
MR	74.727
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.29242
PM7_Total_Energy_ev	-2879.7587
PM7_Electronic_Energy_ev	-19323.65793
PM7_Dipole_Debye	2.90995
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.626
PM7_LUMO_Energy_ev	0.148
PM7_COSMO_Area_square_ang	318.66
PM7_COSMO_Volue_cubic_ang	335.41
PM7_Electron_Affinity_ev	-0.148
PM7_Ionization_Energy_ev	9.626
PM7_Energy_Gap_ev	9.774
PM7_Global_Hardness_ev	4.887
PM7_Global_Softness_ev	0.2046245140167792
PM7_Chemical_Potential_ev	-4.739
PM7_Electronigativity_ev	4.739
PM7_Back_Donation_Energy_ev	-1.22175
PM7_Electrophilicity_ev	2.297741047677512
OPENEYE_Name	3-(cyclohexoxy)propoxymethylbenzene
SMILES	c1ccc(cc1)COCCCOC2CCCCC2
Canonical_SMILES	C(OCc1ccccc1)CCOC1CCCCC1
InChI	1/C16H24O2/c1-3-8-15(9-4-1)14-17-12-7-13-18-16-10-5-2-6-11-16/h1,3-4,8-9,16H,2,5-7,10-14H2
InChI_3D	1S/C16H24O2/c1-3-8-15(9-4-1)14-17-12-7-13-18-16-10-5-2-6-11-16/h1,3-4,8-9,16H,2,5-7,10-14H2
AuxInfo	1/0/N:1,7,2,3,8,9,14,4,5,10,11,16,15,13,6,12,18,17/E:(3,4)(5,6)(8,9)(10,11)/rA:42nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s8;s9;s10s11;s6;;s14;s14;s12s15;s13s16;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.2953,11.2979,0;1.6382,10.3585,0;.3113,11.4764,0;.9906,9.5898,0;-.3363,10.7076,0;0,9.7604,0;0,3.0104,0;0,6.0104,0;0,7.0104,0;0,5.0104,0;0,8.0104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2968,11.7979,0;1.7878,11.3842,0;2.0712,10.6085,0;1.9592,9.9752,0;-.121,11.7276,0;.4841,11.9455,0;1.4236,9.3398,0;.8205,9.1196,0;-.7708,10.4602,0;-.6562,11.0919,0;-.4927,9.6755,0;-.5,3.0104,0;.5,3.0104,0;.5,6.0104,0;-.5,6.0104,0;-.5,7.0104,0;.5,7.0104,0;.5,5.0104,0;-.5,5.0104,0;
Duplicates	CHEMBL5191757
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191757.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191757.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191757.sdf