CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190179_p7 (2532352)

Formula C₂₁H₃₆NO₂

MW 334.52

InChIKey OLUCKGKUWMPODT-DJJKZUFXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 61

Rotat_Bonds 12

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.87

logP 4.7957

PSA 44.9

MR 107.709

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.23187

PM7_Total_Energy_ev -3837.28014

PM7_Electronic_Energy_ev -31039.81802

PM7_Dipole_Debye 19.66622

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.66

PM7_LUMO_Energy_ev -3.493

PM7_COSMO_Area_square_ang 413.97

PM7_COSMO_Volue_cubic_ang 463.38

PM7_Electron_Affinity_ev 3.493

PM7_Ionization_Energy_ev 11.66

PM7_Energy_Gap_ev 8.167

PM7_Global_Hardness_ev 4.0835

PM7_Global_Softness_ev 0.24488796375658137

PM7_Chemical_Potential_ev -7.5765

PM7_Electronigativity_ev 7.5765

PM7_Back_Donation_Energy_ev -1.020875

PM7_Electrophilicity_ev 7.028695022652137

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

SMILES c1cc(c(cc1CCCCCCCCO)O)C[NH+]2CCCCCC2

Canonical_SMILES OCCCCCCCCc1ccc(c(c1)O)C[NH+]1CCCCCC1

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/p+1/fC21H36NO2/h22H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:-1.3987,6.0844,0;-.7849,5.2949,0;-2.7715,5.0233,0;-2.3901,5.9533,0;-1.1663,4.3649,0;-2.1616,4.2244,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;-3.0005,6.7454,0;-.5524,3.5755,0;-3.6108,7.5375,0;-4.2212,8.3296,0;-4.8316,9.1218,0;-5.4419,9.9139,0;-6.0523,10.706,0;-6.6627,11.4981,0;-7.2731,12.2902,0;.5218,2.194,0;-2.541,3.2992,0;-7.8834,13.0823,0;-1.209,6.547,0;-.2895,5.3626,0;-3.2672,4.9578,0;.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;-3.3965,6.4402,0;-2.6044,7.0506,0;-.1577,3.8824,0;-.9472,3.2686,0;-4.0069,7.2323,0;-3.2148,7.8427,0;-4.6173,8.0245,0;-3.8251,8.6348,0;-5.2276,8.8166,0;-4.4355,9.4269,0;-5.838,9.6087,0;-5.0459,10.2191,0;-6.4484,10.4008,0;-5.6563,11.0112,0;-7.0587,11.1929,0;-6.2666,11.8033,0;-7.6691,11.985,0;-6.877,12.5954,0;-2.2353,2.9035,0;-8.379,13.0161,0;.8379,2.5814,0;

Duplicates CHEMBL5190179_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190179_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190179_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190179_p7.sdf

Formula	C₂₁H₃₆NO₂
MW	334.52
InChIKey	OLUCKGKUWMPODT-DJJKZUFXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	61
Rotat_Bonds	12
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.87
logP	4.7957
PSA	44.9
MR	107.709
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.23187
PM7_Total_Energy_ev	-3837.28014
PM7_Electronic_Energy_ev	-31039.81802
PM7_Dipole_Debye	19.66622
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.66
PM7_LUMO_Energy_ev	-3.493
PM7_COSMO_Area_square_ang	413.97
PM7_COSMO_Volue_cubic_ang	463.38
PM7_Electron_Affinity_ev	3.493
PM7_Ionization_Energy_ev	11.66
PM7_Energy_Gap_ev	8.167
PM7_Global_Hardness_ev	4.0835
PM7_Global_Softness_ev	0.24488796375658137
PM7_Chemical_Potential_ev	-7.5765
PM7_Electronigativity_ev	7.5765
PM7_Back_Donation_Energy_ev	-1.020875
PM7_Electrophilicity_ev	7.028695022652137
OPENEYE_Name	2-(azepan-1-ium-1-ylmethyl)-5-(8-hydroxyoctyl)phenol
SMILES	c1cc(c(cc1CCCCCCCCO)O)C[NH+]2CCCCCC2
Canonical_SMILES	OCCCCCCCCc1ccc(c(c1)O)C[NH+]1CCCCCC1
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/p+1/fC21H36NO2/h22H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:-1.3987,6.0844,0;-.7849,5.2949,0;-2.7715,5.0233,0;-2.3901,5.9533,0;-1.1663,4.3649,0;-2.1616,4.2244,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;-3.0005,6.7454,0;-.5524,3.5755,0;-3.6108,7.5375,0;-4.2212,8.3296,0;-4.8316,9.1218,0;-5.4419,9.9139,0;-6.0523,10.706,0;-6.6627,11.4981,0;-7.2731,12.2902,0;.5218,2.194,0;-2.541,3.2992,0;-7.8834,13.0823,0;-1.209,6.547,0;-.2895,5.3626,0;-3.2672,4.9578,0;.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;-3.3965,6.4402,0;-2.6044,7.0506,0;-.1577,3.8824,0;-.9472,3.2686,0;-4.0069,7.2323,0;-3.2148,7.8427,0;-4.6173,8.0245,0;-3.8251,8.6348,0;-5.2276,8.8166,0;-4.4355,9.4269,0;-5.838,9.6087,0;-5.0459,10.2191,0;-6.4484,10.4008,0;-5.6563,11.0112,0;-7.0587,11.1929,0;-6.2666,11.8033,0;-7.6691,11.985,0;-6.877,12.5954,0;-2.2353,2.9035,0;-8.379,13.0161,0;.8379,2.5814,0;
Duplicates	CHEMBL5190179_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190179_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190179_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190179_p7.sdf