CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07279_p0 (6691)

Formula C₂₁H₂₉N₃O₂

MW 355.48

InChIKey JMPSZYHYDMQFEO-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.54

logP 4.2129

PSA 54.46

MR 106.454

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.91738

PM7_Total_Energy_ev -4120.38887

PM7_Electronic_Energy_ev -34495.42553

PM7_Dipole_Debye 3.52276

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.836

PM7_LUMO_Energy_ev -0.12

PM7_COSMO_Area_square_ang 407.71

PM7_COSMO_Volue_cubic_ang 469.33

PM7_Electron_Affinity_ev 0.12

PM7_Ionization_Energy_ev 8.836

PM7_Energy_Gap_ev 8.716

PM7_Global_Hardness_ev 4.358

PM7_Global_Softness_ev 0.22946305644791187

PM7_Chemical_Potential_ev -4.478

PM7_Electronigativity_ev 4.478

PM7_Back_Donation_Energy_ev -1.0895

PM7_Electrophilicity_ev 2.300652134006425

OPENEYE_Name ~{N}-ethyl-~{N}-isopropyl-3-methyl-5-[(2~{S})-2-(4-pyridylamino)propoxy]benzamide

SMILES c1cnccc1NC(C)COc2cc(cc(c2)C)C(=O)N(CC)C(C)C

Canonical_SMILES CCN(C(=O)c1cc(OC[C@@H](Nc2ccncc2)C)cc(c1)C)C(C)C

InChI 1/C21H29N3O2/c1-6-24(15(2)3)21(25)18-11-16(4)12-20(13-18)26-14-17(5)23-19-7-9-22-10-8-19/h7-13,15,17H,6,14H2,1-5H3,(H,22,23)/f/h23H

InChI_3D 1S/C21H29N3O2/c1-6-24(15(2)3)21(25)18-11-16(4)12-20(13-18)26-14-17(5)23-19-7-9-22-10-8-19/h7-13,15,17H,6,14H2,1-5H3,(H,22,23)/t17-/m0/s1

AuxInfo 1/1/N:14,15,16,13,17,18,1,2,6,7,3,5,4,19,20,9,21,8,10,11,12,22,23,24,25,26/E:(2,3)(7,8)(9,10)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3s4;s3d5;s1d2;d4s5;s8;s9;;;;;s14;;s15s16;s17s19;s6d7;s10s21;s12s18s20;d12;s11s19;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s23;/rC:-.8675,.4975,0;.8675,.4975,0;5.6264,.2321,0;4.1237,1.0996,0;4.1237,-.6354,0;-.8675,1.5027,0;.8675,1.5027,0;5.1289,1.0996,0;5.1289,-.6354,0;;3.616,.2321,0;5.6302,1.9648,0;5.6302,-1.5007,0;7.6277,.2299,0;6.2661,3.33,0;7.9967,2.3274,0;.366,-2.366,0;7.1289,1.0966,0;1.366,-.634,0;7.1314,2.8287,0;.866,-1.5,0;0,2.0104,0;0,-1,0;6.6302,1.9634,0;5.1314,2.8316,0;1.866,.2321,0;-1.3001,.2469,0;1.3001,.2469,0;6.1264,.2321,0;3.875,1.5333,0;3.875,-1.0692,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.1975,-1.7514,0;5.8808,-1.9334,0;6.0628,-1.2501,0;7.1943,-.0195,0;8.061,.4793,0;7.877,-.2035,0;6.5168,3.7626,0;6.0155,2.8973,0;5.8335,3.5806,0;7.7461,1.8948,0;8.2474,2.7601,0;8.4294,2.0768,0;.799,-2.616,0;-.067,-2.116,0;.116,-2.799,0;7.5623,1.346,0;6.6955,.8473,0;.933,-.384,0;1.799,-.884,0;7.3821,3.2613,0;1.299,-1.75,0;-.433,-1.25,0;

Duplicates DB07279_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07279_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07279_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07279_p0.sdf

Formula	C₂₁H₂₉N₃O₂
MW	355.48
InChIKey	JMPSZYHYDMQFEO-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.54
logP	4.2129
PSA	54.46
MR	106.454
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.91738
PM7_Total_Energy_ev	-4120.38887
PM7_Electronic_Energy_ev	-34495.42553
PM7_Dipole_Debye	3.52276
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.836
PM7_LUMO_Energy_ev	-0.12
PM7_COSMO_Area_square_ang	407.71
PM7_COSMO_Volue_cubic_ang	469.33
PM7_Electron_Affinity_ev	0.12
PM7_Ionization_Energy_ev	8.836
PM7_Energy_Gap_ev	8.716
PM7_Global_Hardness_ev	4.358
PM7_Global_Softness_ev	0.22946305644791187
PM7_Chemical_Potential_ev	-4.478
PM7_Electronigativity_ev	4.478
PM7_Back_Donation_Energy_ev	-1.0895
PM7_Electrophilicity_ev	2.300652134006425
OPENEYE_Name	~{N}-ethyl-~{N}-isopropyl-3-methyl-5-[(2~{S})-2-(4-pyridylamino)propoxy]benzamide
SMILES	c1cnccc1NC(C)COc2cc(cc(c2)C)C(=O)N(CC)C(C)C
Canonical_SMILES	CCN(C(=O)c1cc(OC[C@@H](Nc2ccncc2)C)cc(c1)C)C(C)C
InChI	1/C21H29N3O2/c1-6-24(15(2)3)21(25)18-11-16(4)12-20(13-18)26-14-17(5)23-19-7-9-22-10-8-19/h7-13,15,17H,6,14H2,1-5H3,(H,22,23)/f/h23H
InChI_3D	1S/C21H29N3O2/c1-6-24(15(2)3)21(25)18-11-16(4)12-20(13-18)26-14-17(5)23-19-7-9-22-10-8-19/h7-13,15,17H,6,14H2,1-5H3,(H,22,23)/t17-/m0/s1
AuxInfo	1/1/N:14,15,16,13,17,18,1,2,6,7,3,5,4,19,20,9,21,8,10,11,12,22,23,24,25,26/E:(2,3)(7,8)(9,10)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3s4;s3d5;s1d2;d4s5;s8;s9;;;;;s14;;s15s16;s17s19;s6d7;s10s21;s12s18s20;d12;s11s19;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s23;/rC:-.8675,.4975,0;.8675,.4975,0;5.6264,.2321,0;4.1237,1.0996,0;4.1237,-.6354,0;-.8675,1.5027,0;.8675,1.5027,0;5.1289,1.0996,0;5.1289,-.6354,0;;3.616,.2321,0;5.6302,1.9648,0;5.6302,-1.5007,0;7.6277,.2299,0;6.2661,3.33,0;7.9967,2.3274,0;.366,-2.366,0;7.1289,1.0966,0;1.366,-.634,0;7.1314,2.8287,0;.866,-1.5,0;0,2.0104,0;0,-1,0;6.6302,1.9634,0;5.1314,2.8316,0;1.866,.2321,0;-1.3001,.2469,0;1.3001,.2469,0;6.1264,.2321,0;3.875,1.5333,0;3.875,-1.0692,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.1975,-1.7514,0;5.8808,-1.9334,0;6.0628,-1.2501,0;7.1943,-.0195,0;8.061,.4793,0;7.877,-.2035,0;6.5168,3.7626,0;6.0155,2.8973,0;5.8335,3.5806,0;7.7461,1.8948,0;8.2474,2.7601,0;8.4294,2.0768,0;.799,-2.616,0;-.067,-2.116,0;.116,-2.799,0;7.5623,1.346,0;6.6955,.8473,0;.933,-.384,0;1.799,-.884,0;7.3821,3.2613,0;1.299,-1.75,0;-.433,-1.25,0;
Duplicates	DB07279_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07279_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07279_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07279_p0.sdf