CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190814 (2533073)

Formula C₂₀H₂₄N₂O

MW 308.42

InChIKey KERLKPOKGMHDBM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.15

logP 4.4015

PSA 33.2

MR 93.5085

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.45198

PM7_Total_Energy_ev -3448.4688

PM7_Electronic_Energy_ev -26694.37235

PM7_Dipole_Debye 4.06805

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.36

PM7_LUMO_Energy_ev -0.252

PM7_COSMO_Area_square_ang 346.21

PM7_COSMO_Volue_cubic_ang 398.49

PM7_Electron_Affinity_ev 0.252

PM7_Ionization_Energy_ev 9.36

PM7_Energy_Gap_ev 9.108

PM7_Global_Hardness_ev 4.554

PM7_Global_Softness_ev 0.21958717610891523

PM7_Chemical_Potential_ev -4.806

PM7_Electronigativity_ev 4.806

PM7_Back_Donation_Energy_ev -1.1385

PM7_Electrophilicity_ev 2.53597233201581

OPENEYE_Name 4-cyclohexyl-~{N}-methyl-~{N}-(3-pyridylmethyl)benzamide

SMILES c1cc(cnc1)CN(C(=O)c2ccc(cc2)C3CCCCC3)C

Canonical_SMILES CN(C(=O)c1ccc(cc1)C1CCCCC1)Cc1cccnc1

InChI 1/C20H24N2O/c1-22(15-16-6-5-13-21-14-16)20(23)19-11-9-18(10-12-19)17-7-3-2-4-8-17/h5-6,9-14,17H,2-4,7-8,15H2,1H3

InChI_3D 1S/C20H24N2O/c1-22(15-16-6-5-13-21-14-16)20(23)19-11-9-18(10-12-19)17-7-3-2-4-8-17/h5-6,9-14,17H,2-4,7-8,15H2,1H3

AuxInfo 1/0/N:19,13,14,15,1,6,16,17,4,5,2,3,7,8,20,11,18,10,9,12,21,22,23/E:(3,4)(7,8)(9,10)(11,12)/rA:47nCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;s2d3;s4d5;s6d8;s9;;s13;s13;s14;s15;s10s16s17;;s11;d7s8;s12s19s20;d12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;/rC:-.8675,.4975,0;5.8444,-.3822,0;4.9748,-1.8835,0;6.7142,-.8861,0;5.8446,-2.3873,0;;-.8675,1.5027,0;.8675,1.5027,0;4.9791,-.8835,0;6.7187,-1.8912,0;.8675,.4975,0;3.4648,-.0063,0;8.9141,-4.6599,0;7.9294,-4.4857,0;9.5618,-3.8979,0;7.5888,-3.54,0;9.2212,-2.9521,0;8.233,-2.7684,0;2.5966,-1.505,0;1.7328,-.0038,0;0,2.0104,0;2.5981,-.505,0;3.4663,.9937,0;-1.3001,.2469,0;5.8444,.1178,0;4.541,-2.1322,0;7.1469,-.6354,0;5.8424,-2.8873,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;9.346,-4.9118,0;8.742,-5.1293,0;7.9286,-4.9857,0;7.4368,-4.5713,0;9.9959,-3.6498,0;9.8811,-4.2826,0;7.1554,-3.7893,0;7.2672,-3.1571,0;9.2249,-2.4522,0;9.7141,-2.868,0;8.4065,-2.2995,0;3.0966,-1.5057,0;2.0966,-1.5043,0;2.5959,-2.005,0;1.9834,.4289,0;1.4822,-.4364,0;

Duplicates CHEMBL5190814

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190814.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190814.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190814.sdf

Formula	C₂₀H₂₄N₂O
MW	308.42
InChIKey	KERLKPOKGMHDBM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.15
logP	4.4015
PSA	33.2
MR	93.5085
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.45198
PM7_Total_Energy_ev	-3448.4688
PM7_Electronic_Energy_ev	-26694.37235
PM7_Dipole_Debye	4.06805
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.36
PM7_LUMO_Energy_ev	-0.252
PM7_COSMO_Area_square_ang	346.21
PM7_COSMO_Volue_cubic_ang	398.49
PM7_Electron_Affinity_ev	0.252
PM7_Ionization_Energy_ev	9.36
PM7_Energy_Gap_ev	9.108
PM7_Global_Hardness_ev	4.554
PM7_Global_Softness_ev	0.21958717610891523
PM7_Chemical_Potential_ev	-4.806
PM7_Electronigativity_ev	4.806
PM7_Back_Donation_Energy_ev	-1.1385
PM7_Electrophilicity_ev	2.53597233201581
OPENEYE_Name	4-cyclohexyl-~{N}-methyl-~{N}-(3-pyridylmethyl)benzamide
SMILES	c1cc(cnc1)CN(C(=O)c2ccc(cc2)C3CCCCC3)C
Canonical_SMILES	CN(C(=O)c1ccc(cc1)C1CCCCC1)Cc1cccnc1
InChI	1/C20H24N2O/c1-22(15-16-6-5-13-21-14-16)20(23)19-11-9-18(10-12-19)17-7-3-2-4-8-17/h5-6,9-14,17H,2-4,7-8,15H2,1H3
InChI_3D	1S/C20H24N2O/c1-22(15-16-6-5-13-21-14-16)20(23)19-11-9-18(10-12-19)17-7-3-2-4-8-17/h5-6,9-14,17H,2-4,7-8,15H2,1H3
AuxInfo	1/0/N:19,13,14,15,1,6,16,17,4,5,2,3,7,8,20,11,18,10,9,12,21,22,23/E:(3,4)(7,8)(9,10)(11,12)/rA:47nCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;s2d3;s4d5;s6d8;s9;;s13;s13;s14;s15;s10s16s17;;s11;d7s8;s12s19s20;d12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;/rC:-.8675,.4975,0;5.8444,-.3822,0;4.9748,-1.8835,0;6.7142,-.8861,0;5.8446,-2.3873,0;;-.8675,1.5027,0;.8675,1.5027,0;4.9791,-.8835,0;6.7187,-1.8912,0;.8675,.4975,0;3.4648,-.0063,0;8.9141,-4.6599,0;7.9294,-4.4857,0;9.5618,-3.8979,0;7.5888,-3.54,0;9.2212,-2.9521,0;8.233,-2.7684,0;2.5966,-1.505,0;1.7328,-.0038,0;0,2.0104,0;2.5981,-.505,0;3.4663,.9937,0;-1.3001,.2469,0;5.8444,.1178,0;4.541,-2.1322,0;7.1469,-.6354,0;5.8424,-2.8873,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;9.346,-4.9118,0;8.742,-5.1293,0;7.9286,-4.9857,0;7.4368,-4.5713,0;9.9959,-3.6498,0;9.8811,-4.2826,0;7.1554,-3.7893,0;7.2672,-3.1571,0;9.2249,-2.4522,0;9.7141,-2.868,0;8.4065,-2.2995,0;3.0966,-1.5057,0;2.0966,-1.5043,0;2.5959,-2.005,0;1.9834,.4289,0;1.4822,-.4364,0;
Duplicates	CHEMBL5190814
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190814.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190814.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190814.sdf