CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192526_p0 (2534918)

Formula C₂₇H₃₆N₂O

MW 404.59

InChIKey PIWYKBWLGVWNFE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.81

logP 5.2405

PSA 23.55

MR 128.872

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.90076

PM7_Total_Energy_ev -4470.24614

PM7_Electronic_Energy_ev -42353.87374

PM7_Dipole_Debye 4.92315

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.483

PM7_LUMO_Energy_ev -0.035

PM7_COSMO_Area_square_ang 446.42

PM7_COSMO_Volue_cubic_ang 543.14

PM7_Electron_Affinity_ev 0.035

PM7_Ionization_Energy_ev 8.483

PM7_Energy_Gap_ev 8.448

PM7_Global_Hardness_ev 4.224

PM7_Global_Softness_ev 0.23674242424242425

PM7_Chemical_Potential_ev -4.259

PM7_Electronigativity_ev 4.259

PM7_Back_Donation_Energy_ev -1.056

PM7_Electrophilicity_ev 2.1471450047348486

OPENEYE_Name ~{N}-benzyl-~{N}-[1-(2-phenylethyl)-4-piperidyl]cyclohexanecarboxamide

SMILES c1ccc(cc1)CCN2CCC(CC2)N(C(=O)C3CCCCC3)Cc4ccccc4

Canonical_SMILES O=C(N(C1CCN(CC1)CCc1ccccc1)Cc1ccccc1)C1CCCCC1

InChI 1/C27H36N2O/c30-27(25-14-8-3-9-15-25)29(22-24-12-6-2-7-13-24)26-17-20-28(21-18-26)19-16-23-10-4-1-5-11-23/h1-2,4-7,10-13,25-26H,3,8-9,14-22H2

InChI_3D 1S/C27H36N2O/c30-27(25-14-8-3-9-15-25)29(22-24-12-6-2-7-13-24)26-17-20-28(21-18-26)19-16-23-10-4-1-5-11-23/h1-2,4-7,10-13,25-26H,3,8-9,14-22H2

AuxInfo 1/0/N:1,2,14,3,4,5,6,15,16,7,8,9,10,17,18,25,19,20,27,21,22,26,11,12,23,24,13,28,29,30/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(20,21)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;s14;s15;s16;;;s19;s20;s13s17s18;s19s20;s11;s12;s25;s21s22s27;s13s24s26;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s26;s26;s27;s27;/rC:0,7.0208,0;-.2517,-5.1089,0;.8675,6.5233,0;-.8675,6.5233,0;.7338,-4.939,0;-.896,-4.3441,0;.8675,5.5181,0;-.8675,5.5181,0;1.0785,-3.9948,0;-.5513,-3.3998,0;0,5.0104,0;.4377,-3.2204,0;2.1086,-1.169,0;5.2123,-2.8578,0;4.8721,-1.9174,0;4.5725,-3.6263,0;3.882,-1.7438,0;3.5824,-3.4528,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.2321,-2.5106,0;;0,4.0104,0;.7807,-2.281,0;0,3.0104,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;0,7.5208,0;-.4232,-5.5786,0;1.3001,6.7739,0;-1.3002,6.7739,0;1.0543,-5.3228,0;-1.3884,-4.4311,0;1.3012,5.2694,0;-1.3012,5.2694,0;1.5713,-3.9099,0;-.8734,-3.0174,0;5.5345,-3.2401,0;5.6453,-2.6077,0;5.3646,-1.831,0;4.8721,-1.4174,0;4.4024,-4.0965,0;5.0063,-3.8751,0;4.0535,-1.2741,0;3.4497,-1.4926,0;3.0905,-3.542,0;3.5839,-3.9528,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;2.7999,-2.7619,0;-.321,-.3833,0;.5,4.0104,0;-.5,4.0104,0;1.2503,-2.4525,0;.311,-2.1096,0;.5,3.0104,0;-.5,3.0104,0;

Duplicates CHEMBL5192526_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192526_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192526_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192526_p0.sdf

Formula	C₂₇H₃₆N₂O
MW	404.59
InChIKey	PIWYKBWLGVWNFE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.81
logP	5.2405
PSA	23.55
MR	128.872
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.90076
PM7_Total_Energy_ev	-4470.24614
PM7_Electronic_Energy_ev	-42353.87374
PM7_Dipole_Debye	4.92315
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.483
PM7_LUMO_Energy_ev	-0.035
PM7_COSMO_Area_square_ang	446.42
PM7_COSMO_Volue_cubic_ang	543.14
PM7_Electron_Affinity_ev	0.035
PM7_Ionization_Energy_ev	8.483
PM7_Energy_Gap_ev	8.448
PM7_Global_Hardness_ev	4.224
PM7_Global_Softness_ev	0.23674242424242425
PM7_Chemical_Potential_ev	-4.259
PM7_Electronigativity_ev	4.259
PM7_Back_Donation_Energy_ev	-1.056
PM7_Electrophilicity_ev	2.1471450047348486
OPENEYE_Name	~{N}-benzyl-~{N}-[1-(2-phenylethyl)-4-piperidyl]cyclohexanecarboxamide
SMILES	c1ccc(cc1)CCN2CCC(CC2)N(C(=O)C3CCCCC3)Cc4ccccc4
Canonical_SMILES	O=C(N(C1CCN(CC1)CCc1ccccc1)Cc1ccccc1)C1CCCCC1
InChI	1/C27H36N2O/c30-27(25-14-8-3-9-15-25)29(22-24-12-6-2-7-13-24)26-17-20-28(21-18-26)19-16-23-10-4-1-5-11-23/h1-2,4-7,10-13,25-26H,3,8-9,14-22H2
InChI_3D	1S/C27H36N2O/c30-27(25-14-8-3-9-15-25)29(22-24-12-6-2-7-13-24)26-17-20-28(21-18-26)19-16-23-10-4-1-5-11-23/h1-2,4-7,10-13,25-26H,3,8-9,14-22H2
AuxInfo	1/0/N:1,2,14,3,4,5,6,15,16,7,8,9,10,17,18,25,19,20,27,21,22,26,11,12,23,24,13,28,29,30/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(20,21)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;s14;s15;s16;;;s19;s20;s13s17s18;s19s20;s11;s12;s25;s21s22s27;s13s24s26;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s26;s26;s27;s27;/rC:0,7.0208,0;-.2517,-5.1089,0;.8675,6.5233,0;-.8675,6.5233,0;.7338,-4.939,0;-.896,-4.3441,0;.8675,5.5181,0;-.8675,5.5181,0;1.0785,-3.9948,0;-.5513,-3.3998,0;0,5.0104,0;.4377,-3.2204,0;2.1086,-1.169,0;5.2123,-2.8578,0;4.8721,-1.9174,0;4.5725,-3.6263,0;3.882,-1.7438,0;3.5824,-3.4528,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.2321,-2.5106,0;;0,4.0104,0;.7807,-2.281,0;0,3.0104,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;0,7.5208,0;-.4232,-5.5786,0;1.3001,6.7739,0;-1.3002,6.7739,0;1.0543,-5.3228,0;-1.3884,-4.4311,0;1.3012,5.2694,0;-1.3012,5.2694,0;1.5713,-3.9099,0;-.8734,-3.0174,0;5.5345,-3.2401,0;5.6453,-2.6077,0;5.3646,-1.831,0;4.8721,-1.4174,0;4.4024,-4.0965,0;5.0063,-3.8751,0;4.0535,-1.2741,0;3.4497,-1.4926,0;3.0905,-3.542,0;3.5839,-3.9528,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;2.7999,-2.7619,0;-.321,-.3833,0;.5,4.0104,0;-.5,4.0104,0;1.2503,-2.4525,0;.311,-2.1096,0;.5,3.0104,0;-.5,3.0104,0;
Duplicates	CHEMBL5192526_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192526_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192526_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192526_p0.sdf