CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07018 (6361)

Formula C₂₀H₂₈N₂O₂

MW 328.45

InChIKey USWKTQVAABDFSY-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.26

logP 3.2275

PSA 45.33

MR 101.127

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.88251

PM7_Total_Energy_ev -3797.43561

PM7_Electronic_Energy_ev -32338.84674

PM7_Dipole_Debye 4.14219

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.716

PM7_LUMO_Energy_ev 0.092

PM7_COSMO_Area_square_ang 364.3

PM7_COSMO_Volue_cubic_ang 435.49

PM7_Electron_Affinity_ev -0.092

PM7_Ionization_Energy_ev 7.716

PM7_Energy_Gap_ev 7.808

PM7_Global_Hardness_ev 3.904

PM7_Global_Softness_ev 0.25614754098360654

PM7_Chemical_Potential_ev -3.812

PM7_Electronigativity_ev 3.812

PM7_Back_Donation_Energy_ev -0.976

PM7_Electrophilicity_ev 1.8610840163934426

OPENEYE_Name 5-ethyl-3-[2-methoxyethyl(methyl)amino]-6-methyl-4-(m-tolylmethyl)-1~{H}-pyridin-2-one

SMILES c1cc(cc(c1)Cc2c(c([nH]c(=O)c2N(C)CCOC)C)CC)C

Canonical_SMILES COCCN(c1c(=O)[nH]c(c(c1Cc1cccc(c1)C)CC)C)C

InChI 1/C20H28N2O2/c1-6-17-15(3)21-20(23)19(22(4)10-11-24-5)18(17)13-16-9-7-8-14(2)12-16/h7-9,12H,6,10-11,13H2,1-5H3,(H,21,23)/f/h21H

InChI_3D 1S/C20H28N2O2/c1-6-17-15(3)21-20(23)19(22(4)10-11-24-5)18(17)13-16-9-7-8-14(2)12-16/h7-9,12H,6,10-11,13H2,1-5H3,(H,21,23)

AuxInfo 1/1/N:14,12,13,15,16,18,1,2,3,19,20,4,17,5,10,6,8,7,9,11,21,22,23,24/F:m/rA:52cCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;d7;d8;s9;s5;s10;;;;s6s7;s8s14;;s19;s10s11;s9s15s19;d11;s16s20;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;/rC:-.8675,-4.2629,0;0,-4.7604,0;-.8675,-3.2577,0;.8675,-3.2577,0;.8675,-4.2629,0;0,-2.75,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7328,-4.7642,0;-1.735,2.0001,0;-2.5981,-.505,0;1.7313,-1.0038,0;5.1998,1.9912,0;0,-1.75,0;-1.7328,-.0038,0;2.5995,.495,0;3.4663,.9937,0;0,2.0104,0;1.7328,-.0038,0;1.735,2.0001,0;4.333,1.4925,0;-1.3001,-4.5135,0;0,-5.2604,0;-1.3012,-3.009,0;1.3012,-3.009,0;1.4822,-5.1968,0;1.9834,-4.3315,0;2.1654,-5.0148,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-2.3475,-.9377,0;-2.8487,-.0724,0;-3.0307,-.7556,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;5.4492,1.5578,0;4.9504,2.4246,0;5.6332,2.2406,0;-.5,-1.75,0;.5,-1.75,0;-1.4822,-.4364,0;-1.9834,.4289,0;2.8489,.0616,0;2.3502,.9284,0;3.7157,.5604,0;3.2169,1.4271,0;0,2.5104,0;

Duplicates DB07018

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07018.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07018.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07018.sdf

Formula	C₂₀H₂₈N₂O₂
MW	328.45
InChIKey	USWKTQVAABDFSY-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.26
logP	3.2275
PSA	45.33
MR	101.127
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.88251
PM7_Total_Energy_ev	-3797.43561
PM7_Electronic_Energy_ev	-32338.84674
PM7_Dipole_Debye	4.14219
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.716
PM7_LUMO_Energy_ev	0.092
PM7_COSMO_Area_square_ang	364.3
PM7_COSMO_Volue_cubic_ang	435.49
PM7_Electron_Affinity_ev	-0.092
PM7_Ionization_Energy_ev	7.716
PM7_Energy_Gap_ev	7.808
PM7_Global_Hardness_ev	3.904
PM7_Global_Softness_ev	0.25614754098360654
PM7_Chemical_Potential_ev	-3.812
PM7_Electronigativity_ev	3.812
PM7_Back_Donation_Energy_ev	-0.976
PM7_Electrophilicity_ev	1.8610840163934426
OPENEYE_Name	5-ethyl-3-[2-methoxyethyl(methyl)amino]-6-methyl-4-(m-tolylmethyl)-1~{H}-pyridin-2-one
SMILES	c1cc(cc(c1)Cc2c(c([nH]c(=O)c2N(C)CCOC)C)CC)C
Canonical_SMILES	COCCN(c1c(=O)[nH]c(c(c1Cc1cccc(c1)C)CC)C)C
InChI	1/C20H28N2O2/c1-6-17-15(3)21-20(23)19(22(4)10-11-24-5)18(17)13-16-9-7-8-14(2)12-16/h7-9,12H,6,10-11,13H2,1-5H3,(H,21,23)/f/h21H
InChI_3D	1S/C20H28N2O2/c1-6-17-15(3)21-20(23)19(22(4)10-11-24-5)18(17)13-16-9-7-8-14(2)12-16/h7-9,12H,6,10-11,13H2,1-5H3,(H,21,23)
AuxInfo	1/1/N:14,12,13,15,16,18,1,2,3,19,20,4,17,5,10,6,8,7,9,11,21,22,23,24/F:m/rA:52cCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;d7;d8;s9;s5;s10;;;;s6s7;s8s14;;s19;s10s11;s9s15s19;d11;s16s20;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;/rC:-.8675,-4.2629,0;0,-4.7604,0;-.8675,-3.2577,0;.8675,-3.2577,0;.8675,-4.2629,0;0,-2.75,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7328,-4.7642,0;-1.735,2.0001,0;-2.5981,-.505,0;1.7313,-1.0038,0;5.1998,1.9912,0;0,-1.75,0;-1.7328,-.0038,0;2.5995,.495,0;3.4663,.9937,0;0,2.0104,0;1.7328,-.0038,0;1.735,2.0001,0;4.333,1.4925,0;-1.3001,-4.5135,0;0,-5.2604,0;-1.3012,-3.009,0;1.3012,-3.009,0;1.4822,-5.1968,0;1.9834,-4.3315,0;2.1654,-5.0148,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-2.3475,-.9377,0;-2.8487,-.0724,0;-3.0307,-.7556,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;5.4492,1.5578,0;4.9504,2.4246,0;5.6332,2.2406,0;-.5,-1.75,0;.5,-1.75,0;-1.4822,-.4364,0;-1.9834,.4289,0;2.8489,.0616,0;2.3502,.9284,0;3.7157,.5604,0;3.2169,1.4271,0;0,2.5104,0;
Duplicates	DB07018
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07018.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07018.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07018.sdf