CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190179_p0 (2532351)

Formula C₂₁H₃₅NO₂

MW 333.51

InChIKey OLUCKGKUWMPODT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 60

Rotat_Bonds 12

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.87

logP 4.5815

PSA 43.7

MR 106.747

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.28349

PM7_Total_Energy_ev -3829.36036

PM7_Electronic_Energy_ev -30455.99694

PM7_Dipole_Debye 1.55473

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.315

PM7_LUMO_Energy_ev 0.165

PM7_COSMO_Area_square_ang 416.85

PM7_COSMO_Volue_cubic_ang 461.43

PM7_Electron_Affinity_ev -0.165

PM7_Ionization_Energy_ev 8.315

PM7_Energy_Gap_ev 8.48

PM7_Global_Hardness_ev 4.24

PM7_Global_Softness_ev 0.2358490566037736

PM7_Chemical_Potential_ev -4.075

PM7_Electronigativity_ev 4.075

PM7_Back_Donation_Energy_ev -1.06

PM7_Electrophilicity_ev 1.9582104952830188

OPENEYE_Name 2-(azepan-1-ylmethyl)-5-(8-hydroxyoctyl)phenol

SMILES c1cc(c(cc1CCCCCCCCO)O)CN2CCCCCC2

Canonical_SMILES OCCCCCCCCc1ccc(c(c1)O)CN1CCCCCC1

InChI 1/C21H35NO2/c23-16-10-6-2-1-3-7-11-19-12-13-20(21(24)17-19)18-22-14-8-4-5-9-15-22/h12-13,17,23-24H,1-11,14-16,18H2

InChI_3D 1S/C21H35NO2/c23-16-10-6-2-1-3-7-11-19-12-13-20(21(24)17-19)18-22-14-8-4-5-9-15-22/h12-13,17,23-24H,1-11,14-16,18H2

AuxInfo 1/0/N:17,18,16,7,8,19,15,9,10,20,13,1,2,11,12,21,3,14,4,5,6,22,24,23/E:(4,5)(8,9)(14,15)/rA:59nCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s7;s8;s9;s10;s4;s5;s13;s15;s16;s17;s18;s19;s20;s11s12s14;s6;s21;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s24;/rC:1.4348,5.6836,0;1.423,4.6836,0;-.3001,5.709,0;.5777,6.1988,0;.5452,4.1939,0;-.3208,4.704,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;.5938,7.1986,0;.5335,3.1939,0;.6099,8.1985,0;.626,9.1984,0;.6421,10.1982,0;.6582,11.1981,0;.6743,12.198,0;.6905,13.1978,0;.7066,14.1977,0;.5218,2.194,0;-1.1941,4.2168,0;.7227,15.1976,0;1.8714,5.9272,0;1.8527,4.4279,0;-.7287,5.9666,0;.1073,-.4883,0;-.4524,-.2129,0;1.4538,-.2292,0;.89,-.4936,0;-.9354,.4052,0;-1.0679,1.0146,0;2.0942,.9819,0;1.9493,.3745,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;.0938,7.2067,0;1.0937,7.1906,0;1.0335,3.1881,0;.0335,3.1998,0;.1099,8.2066,0;1.1098,8.1904,0;.1261,9.2064,0;1.1259,9.1903,0;.1422,10.2063,0;1.142,10.1902,0;.1583,11.2062,0;1.1582,11.1901,0;.1744,12.206,0;1.1743,12.1899,0;.1905,13.2059,0;1.1904,13.1898,0;.2066,14.2058,0;1.2065,14.1897,0;-1.2014,3.7169,0;.2938,15.4545,0;

Duplicates CHEMBL5190179_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190179_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190179_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190179_p0.sdf

Formula	C₂₁H₃₅NO₂
MW	333.51
InChIKey	OLUCKGKUWMPODT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	60
Rotat_Bonds	12
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.87
logP	4.5815
PSA	43.7
MR	106.747
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.28349
PM7_Total_Energy_ev	-3829.36036
PM7_Electronic_Energy_ev	-30455.99694
PM7_Dipole_Debye	1.55473
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.315
PM7_LUMO_Energy_ev	0.165
PM7_COSMO_Area_square_ang	416.85
PM7_COSMO_Volue_cubic_ang	461.43
PM7_Electron_Affinity_ev	-0.165
PM7_Ionization_Energy_ev	8.315
PM7_Energy_Gap_ev	8.48
PM7_Global_Hardness_ev	4.24
PM7_Global_Softness_ev	0.2358490566037736
PM7_Chemical_Potential_ev	-4.075
PM7_Electronigativity_ev	4.075
PM7_Back_Donation_Energy_ev	-1.06
PM7_Electrophilicity_ev	1.9582104952830188
OPENEYE_Name	2-(azepan-1-ylmethyl)-5-(8-hydroxyoctyl)phenol
SMILES	c1cc(c(cc1CCCCCCCCO)O)CN2CCCCCC2
Canonical_SMILES	OCCCCCCCCc1ccc(c(c1)O)CN1CCCCCC1
InChI	1/C21H35NO2/c23-16-10-6-2-1-3-7-11-19-12-13-20(21(24)17-19)18-22-14-8-4-5-9-15-22/h12-13,17,23-24H,1-11,14-16,18H2
InChI_3D	1S/C21H35NO2/c23-16-10-6-2-1-3-7-11-19-12-13-20(21(24)17-19)18-22-14-8-4-5-9-15-22/h12-13,17,23-24H,1-11,14-16,18H2
AuxInfo	1/0/N:17,18,16,7,8,19,15,9,10,20,13,1,2,11,12,21,3,14,4,5,6,22,24,23/E:(4,5)(8,9)(14,15)/rA:59nCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s7;s8;s9;s10;s4;s5;s13;s15;s16;s17;s18;s19;s20;s11s12s14;s6;s21;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s24;/rC:1.4348,5.6836,0;1.423,4.6836,0;-.3001,5.709,0;.5777,6.1988,0;.5452,4.1939,0;-.3208,4.704,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;.5938,7.1986,0;.5335,3.1939,0;.6099,8.1985,0;.626,9.1984,0;.6421,10.1982,0;.6582,11.1981,0;.6743,12.198,0;.6905,13.1978,0;.7066,14.1977,0;.5218,2.194,0;-1.1941,4.2168,0;.7227,15.1976,0;1.8714,5.9272,0;1.8527,4.4279,0;-.7287,5.9666,0;.1073,-.4883,0;-.4524,-.2129,0;1.4538,-.2292,0;.89,-.4936,0;-.9354,.4052,0;-1.0679,1.0146,0;2.0942,.9819,0;1.9493,.3745,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;.0938,7.2067,0;1.0937,7.1906,0;1.0335,3.1881,0;.0335,3.1998,0;.1099,8.2066,0;1.1098,8.1904,0;.1261,9.2064,0;1.1259,9.1903,0;.1422,10.2063,0;1.142,10.1902,0;.1583,11.2062,0;1.1582,11.1901,0;.1744,12.206,0;1.1743,12.1899,0;.1905,13.2059,0;1.1904,13.1898,0;.2066,14.2058,0;1.2065,14.1897,0;-1.2014,3.7169,0;.2938,15.4545,0;
Duplicates	CHEMBL5190179_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190179_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190179_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190179_p0.sdf