CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195067 (2537734)

Formula C₁₇H₂₆O

MW 246.39

InChIKey JWKKLQJGPSGESU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 7

Unbranched_Chain 6

Chiral_Centers 0

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 1

XLogP3 0

XLogP 5.61

logP 4.9538

PSA 9.23

MR 78.449

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.95568

PM7_Total_Energy_ev -2734.84938

PM7_Electronic_Energy_ev -19012.16439

PM7_Dipole_Debye 1.61574

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.43

PM7_LUMO_Energy_ev 0.26

PM7_COSMO_Area_square_ang 324.03

PM7_COSMO_Volue_cubic_ang 346.69

PM7_Electron_Affinity_ev -0.26

PM7_Ionization_Energy_ev 9.43

PM7_Energy_Gap_ev 9.69

PM7_Global_Hardness_ev 4.845

PM7_Global_Softness_ev 0.20639834881320948

PM7_Chemical_Potential_ev -4.585

PM7_Electronigativity_ev 4.585

PM7_Back_Donation_Energy_ev -1.21125

PM7_Electrophilicity_ev 2.1694762641898864

OPENEYE_Name 4-cyclohexylbutoxymethylbenzene

SMILES c1ccc(cc1)COCCCCC2CCCCC2

Canonical_SMILES C(OCc1ccccc1)CCCC1CCCCC1

InChI 1/C17H26O/c1-3-9-16(10-4-1)11-7-8-14-18-15-17-12-5-2-6-13-17/h2,5-6,12-13,16H,1,3-4,7-11,14-15H2

InChI_3D 1S/C17H26O/c1-3-9-16(10-4-1)11-7-8-14-18-15-17-12-5-2-6-13-17/h2,5-6,12-13,16H,1,3-4,7-11,14-15H2

AuxInfo 1/0/N:7,1,8,9,2,3,15,16,10,11,14,4,5,17,13,12,6,18/E:(3,4)(5,6)(9,10)(12,13)/rA:44nCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s8;s9;s10s11;s6;s12;s14;s15;s16;s13s17;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/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;0,8.0104,0;0,7.0104,0;0,6.0104,0;0,5.0104,0;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;.5,8.0104,0;-.5,8.0104,0;.5,7.0104,0;-.5,7.0104,0;.5,6.0104,0;-.5,6.0104,0;.5,5.0104,0;-.5,5.0104,0;

Duplicates CHEMBL5195067

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195067.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195067.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195067.sdf

Formula	C₁₇H₂₆O
MW	246.39
InChIKey	JWKKLQJGPSGESU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	7
Unbranched_Chain	6
Chiral_Centers	0
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	1
XLogP3	0
XLogP	5.61
logP	4.9538
PSA	9.23
MR	78.449
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.95568
PM7_Total_Energy_ev	-2734.84938
PM7_Electronic_Energy_ev	-19012.16439
PM7_Dipole_Debye	1.61574
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.43
PM7_LUMO_Energy_ev	0.26
PM7_COSMO_Area_square_ang	324.03
PM7_COSMO_Volue_cubic_ang	346.69
PM7_Electron_Affinity_ev	-0.26
PM7_Ionization_Energy_ev	9.43
PM7_Energy_Gap_ev	9.69
PM7_Global_Hardness_ev	4.845
PM7_Global_Softness_ev	0.20639834881320948
PM7_Chemical_Potential_ev	-4.585
PM7_Electronigativity_ev	4.585
PM7_Back_Donation_Energy_ev	-1.21125
PM7_Electrophilicity_ev	2.1694762641898864
OPENEYE_Name	4-cyclohexylbutoxymethylbenzene
SMILES	c1ccc(cc1)COCCCCC2CCCCC2
Canonical_SMILES	C(OCc1ccccc1)CCCC1CCCCC1
InChI	1/C17H26O/c1-3-9-16(10-4-1)11-7-8-14-18-15-17-12-5-2-6-13-17/h2,5-6,12-13,16H,1,3-4,7-11,14-15H2
InChI_3D	1S/C17H26O/c1-3-9-16(10-4-1)11-7-8-14-18-15-17-12-5-2-6-13-17/h2,5-6,12-13,16H,1,3-4,7-11,14-15H2
AuxInfo	1/0/N:7,1,8,9,2,3,15,16,10,11,14,4,5,17,13,12,6,18/E:(3,4)(5,6)(9,10)(12,13)/rA:44nCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s8;s9;s10s11;s6;s12;s14;s15;s16;s13s17;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/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;0,8.0104,0;0,7.0104,0;0,6.0104,0;0,5.0104,0;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;.5,8.0104,0;-.5,8.0104,0;.5,7.0104,0;-.5,7.0104,0;.5,6.0104,0;-.5,6.0104,0;.5,5.0104,0;-.5,5.0104,0;
Duplicates	CHEMBL5195067
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195067.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195067.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195067.sdf