CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187811 (2529747)

Formula C₂₂H₂₈N₂O₂

MW 352.48

InChIKey HMILURVWXSNJDE-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.03

logP 4.8783

PSA 51.22

MR 104.333

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.84023

PM7_Total_Energy_ev -4043.63074

PM7_Electronic_Energy_ev -33547.94924

PM7_Dipole_Debye 3.66087

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.213

PM7_LUMO_Energy_ev -0.177

PM7_COSMO_Area_square_ang 392.16

PM7_COSMO_Volue_cubic_ang 454.81

PM7_Electron_Affinity_ev 0.177

PM7_Ionization_Energy_ev 9.213

PM7_Energy_Gap_ev 9.036

PM7_Global_Hardness_ev 4.518

PM7_Global_Softness_ev 0.2213368747233289

PM7_Chemical_Potential_ev -4.695

PM7_Electronigativity_ev 4.695

PM7_Back_Donation_Energy_ev -1.1295

PM7_Electrophilicity_ev 2.4394671314741037

OPENEYE_Name (1~{R},2~{S},4~{R})-~{N}-[(1~{R})-1-(3-methoxyphenyl)ethyl]-2-methyl-4-(4-pyridyl)cyclohexanecarboxamide

SMILES c1cc(cc(c1)OC)C(C)NC(=O)C2CCC(CC2C)c3ccncc3

Canonical_SMILES COc1cccc(c1)[C@H](NC(=O)[C@@H]1CC[C@H](C[C@@H]1C)c1ccncc1)C

InChI 1/C22H28N2O2/c1-15-13-19(17-9-11-23-12-10-17)7-8-21(15)22(25)24-16(2)18-5-4-6-20(14-18)26-3/h4-6,9-12,14-16,19,21H,7-8,13H2,1-3H3,(H,24,25)/f/h24H

InChI_3D 1S/C22H28N2O2/c1-15-13-19(17-9-11-23-12-10-17)7-8-21(15)22(25)24-16(2)18-5-4-6-20(14-18)26-3/h4-6,9-12,14-16,19,21H,7-8,13H2,1-3H3,(H,24,25)/t15-,16+,19+,21+/m0/s1

AuxInfo 1/1/N:19,20,21,1,2,3,13,14,4,5,7,8,15,6,18,22,9,10,16,11,17,12,23,24,25,26/E:(9,10)(11,12)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s5;s4d5;s2d6;d3s6;;;s13;;s9s13s15;s12s14;s15s17;s18;;;s10s20;s7d8;s12s22;d12;s11s21;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s24;/rC:-5.3949,-7.4171,0;-4.3949,-7.4098,0;-5.9013,-6.5488,0;-.8675,.4975,0;.8675,.4975,0;-4.4026,-5.6747,0;-.8675,1.5027,0;.8675,1.5027,0;;-3.8962,-6.543,0;-5.4078,-5.6732,0;-1.2846,-5.0353,0;.3402,-2.6904,0;-.2996,-3.4589,0;-.9901,-1.5764,0;0,-1.75,0;-1.2897,-3.2853,0;-1.64,-2.3432,0;-3.153,-3.2226,0;-1.1462,-6.5349,0;-6.9115,-4.8137,0;-2.1462,-6.5379,0;0,2.0104,0;-2.1491,-5.5379,0;-.4171,-5.5328,0;-5.9115,-4.8093,0;-5.6424,-7.8515,0;-4.143,-7.8417,0;-6.4013,-6.5524,0;-1.3001,.2469,0;1.3001,.2469,0;-4.1532,-5.2413,0;-1.3012,1.7514,0;1.3012,1.7514,0;.7732,-2.4404,0;.6623,-3.0728,0;.1341,-3.7077,0;-.4697,-3.9291,0;-1.4224,-1.3251,0;-.8186,-1.1067,0;.4925,-1.6637,0;-1.7817,-3.3746,0;-1.961,-1.9599,0;-3.4042,-2.7904,0;-3.5852,-3.4739,0;-2.9017,-3.6549,0;-1.1447,-7.0349,0;-1.1477,-6.0349,0;-.6462,-6.5335,0;-6.9093,-5.3137,0;-6.9137,-4.3137,0;-7.4115,-4.8159,0;-2.1447,-7.0379,0;-2.5829,-5.2891,0;

Duplicates CHEMBL5187811;CHEMBL5193152

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187811.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187811.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187811.sdf

Formula	C₂₂H₂₈N₂O₂
MW	352.48
InChIKey	HMILURVWXSNJDE-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.03
logP	4.8783
PSA	51.22
MR	104.333
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.84023
PM7_Total_Energy_ev	-4043.63074
PM7_Electronic_Energy_ev	-33547.94924
PM7_Dipole_Debye	3.66087
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.213
PM7_LUMO_Energy_ev	-0.177
PM7_COSMO_Area_square_ang	392.16
PM7_COSMO_Volue_cubic_ang	454.81
PM7_Electron_Affinity_ev	0.177
PM7_Ionization_Energy_ev	9.213
PM7_Energy_Gap_ev	9.036
PM7_Global_Hardness_ev	4.518
PM7_Global_Softness_ev	0.2213368747233289
PM7_Chemical_Potential_ev	-4.695
PM7_Electronigativity_ev	4.695
PM7_Back_Donation_Energy_ev	-1.1295
PM7_Electrophilicity_ev	2.4394671314741037
OPENEYE_Name	(1~{R},2~{S},4~{R})-~{N}-[(1~{R})-1-(3-methoxyphenyl)ethyl]-2-methyl-4-(4-pyridyl)cyclohexanecarboxamide
SMILES	c1cc(cc(c1)OC)C(C)NC(=O)C2CCC(CC2C)c3ccncc3
Canonical_SMILES	COc1cccc(c1)[C@H](NC(=O)[C@@H]1CC[C@H](C[C@@H]1C)c1ccncc1)C
InChI	1/C22H28N2O2/c1-15-13-19(17-9-11-23-12-10-17)7-8-21(15)22(25)24-16(2)18-5-4-6-20(14-18)26-3/h4-6,9-12,14-16,19,21H,7-8,13H2,1-3H3,(H,24,25)/f/h24H
InChI_3D	1S/C22H28N2O2/c1-15-13-19(17-9-11-23-12-10-17)7-8-21(15)22(25)24-16(2)18-5-4-6-20(14-18)26-3/h4-6,9-12,14-16,19,21H,7-8,13H2,1-3H3,(H,24,25)/t15-,16+,19+,21+/m0/s1
AuxInfo	1/1/N:19,20,21,1,2,3,13,14,4,5,7,8,15,6,18,22,9,10,16,11,17,12,23,24,25,26/E:(9,10)(11,12)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s5;s4d5;s2d6;d3s6;;;s13;;s9s13s15;s12s14;s15s17;s18;;;s10s20;s7d8;s12s22;d12;s11s21;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s24;/rC:-5.3949,-7.4171,0;-4.3949,-7.4098,0;-5.9013,-6.5488,0;-.8675,.4975,0;.8675,.4975,0;-4.4026,-5.6747,0;-.8675,1.5027,0;.8675,1.5027,0;;-3.8962,-6.543,0;-5.4078,-5.6732,0;-1.2846,-5.0353,0;.3402,-2.6904,0;-.2996,-3.4589,0;-.9901,-1.5764,0;0,-1.75,0;-1.2897,-3.2853,0;-1.64,-2.3432,0;-3.153,-3.2226,0;-1.1462,-6.5349,0;-6.9115,-4.8137,0;-2.1462,-6.5379,0;0,2.0104,0;-2.1491,-5.5379,0;-.4171,-5.5328,0;-5.9115,-4.8093,0;-5.6424,-7.8515,0;-4.143,-7.8417,0;-6.4013,-6.5524,0;-1.3001,.2469,0;1.3001,.2469,0;-4.1532,-5.2413,0;-1.3012,1.7514,0;1.3012,1.7514,0;.7732,-2.4404,0;.6623,-3.0728,0;.1341,-3.7077,0;-.4697,-3.9291,0;-1.4224,-1.3251,0;-.8186,-1.1067,0;.4925,-1.6637,0;-1.7817,-3.3746,0;-1.961,-1.9599,0;-3.4042,-2.7904,0;-3.5852,-3.4739,0;-2.9017,-3.6549,0;-1.1447,-7.0349,0;-1.1477,-6.0349,0;-.6462,-6.5335,0;-6.9093,-5.3137,0;-6.9137,-4.3137,0;-7.4115,-4.8159,0;-2.1447,-7.0379,0;-2.5829,-5.2891,0;
Duplicates	CHEMBL5187811;CHEMBL5193152
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187811.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187811.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187811.sdf