CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07167 (6556)

Formula C₁₉H₂₁N₃O₃

MW 339.39

InChIKey NNPCFFIJVKYGHR-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.94

logP 3.27018

PSA 89.5

MR 98.021

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.38573

PM7_Total_Energy_ev -4060.06825

PM7_Electronic_Energy_ev -32203.36193

PM7_Dipole_Debye 0.93865

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.585

PM7_LUMO_Energy_ev -1.317

PM7_COSMO_Area_square_ang 355.15

PM7_COSMO_Volue_cubic_ang 420.84

PM7_Electron_Affinity_ev 1.317

PM7_Ionization_Energy_ev 8.585

PM7_Energy_Gap_ev 7.268

PM7_Global_Hardness_ev 3.634

PM7_Global_Softness_ev 0.275178866263071

PM7_Chemical_Potential_ev -4.951

PM7_Electronigativity_ev 4.951

PM7_Back_Donation_Energy_ev -0.9085

PM7_Electrophilicity_ev 3.372647358282884

OPENEYE_Name 5-cyano-~{N}-[5-(hydroxymethyl)-2-(4-methyl-1-piperidyl)phenyl]furan-2-carboxamide

SMILES C(#N)c1ccc(o1)C(=O)Nc2cc(ccc2N3CCC(CC3)C)CO

Canonical_SMILES OCc1ccc(c(c1)NC(=O)c1ccc(o1)C#N)N1CCC(CC1)C

InChI 1/C19H21N3O3/c1-13-6-8-22(9-7-13)17-4-2-14(12-23)10-16(17)21-19(24)18-5-3-15(11-20)25-18/h2-5,10,13,23H,6-9,12H2,1H3,(H,21,24)/f/h21H

InChI_3D 1S/C19H21N3O3/c1-13-6-8-22(9-7-13)17-4-2-14(12-23)10-16(17)21-19(24)18-5-3-15(11-20)25-18/h2-5,10,13,23H,6-9,12H2,1H3,(H,21,24)

AuxInfo 1/1/N:18,3,2,4,5,13,14,15,16,6,1,19,17,8,7,10,9,11,12,20,22,21,25,23,24/E:(6,7)(8,9)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s2;;s1d2;s3d6;s4;s6d9;d5;s11;;;s13;s14;s13s14;s17;s8;t1;s9s15s16;s10s12;d12;s7s11;s19;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s22;s25;/rC:-4.9717,1.6575,0;-5.0591,3.4359,0;.8721,5.2605,0;.872,4.2604,0;-4.3857,4.1772,0;-.8631,5.2655,0;-4.5606,2.5691,0;.0089,5.7655,0;0,3.7604,0;-.872,4.2604,0;-3.4715,3.7681,0;-2.604,4.2655,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.1236,-1.3417,0;.0133,6.7655,0;-5.3828,.7459,0;0,2.0104,0;-1.7395,3.763,0;-2.6011,5.2655,0;-3.5805,2.7694,0;.0177,7.7655,0;-5.5562,3.4897,0;1.3058,5.5092,0;1.3046,4.0098,0;-4.4881,4.6666,0;-1.2946,5.5181,0;-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;-.321,-.3833,0;.7402,-1.6627,0;1.4446,-1.725,0;1.5069,-1.0206,0;-.4866,6.7677,0;.5133,6.7633,0;-1.7409,3.263,0;-.4142,8.0174,0;

Duplicates DB07167

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07167.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07167.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07167.sdf

Formula	C₁₉H₂₁N₃O₃
MW	339.39
InChIKey	NNPCFFIJVKYGHR-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.94
logP	3.27018
PSA	89.5
MR	98.021
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.38573
PM7_Total_Energy_ev	-4060.06825
PM7_Electronic_Energy_ev	-32203.36193
PM7_Dipole_Debye	0.93865
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.585
PM7_LUMO_Energy_ev	-1.317
PM7_COSMO_Area_square_ang	355.15
PM7_COSMO_Volue_cubic_ang	420.84
PM7_Electron_Affinity_ev	1.317
PM7_Ionization_Energy_ev	8.585
PM7_Energy_Gap_ev	7.268
PM7_Global_Hardness_ev	3.634
PM7_Global_Softness_ev	0.275178866263071
PM7_Chemical_Potential_ev	-4.951
PM7_Electronigativity_ev	4.951
PM7_Back_Donation_Energy_ev	-0.9085
PM7_Electrophilicity_ev	3.372647358282884
OPENEYE_Name	5-cyano-~{N}-[5-(hydroxymethyl)-2-(4-methyl-1-piperidyl)phenyl]furan-2-carboxamide
SMILES	C(#N)c1ccc(o1)C(=O)Nc2cc(ccc2N3CCC(CC3)C)CO
Canonical_SMILES	OCc1ccc(c(c1)NC(=O)c1ccc(o1)C#N)N1CCC(CC1)C
InChI	1/C19H21N3O3/c1-13-6-8-22(9-7-13)17-4-2-14(12-23)10-16(17)21-19(24)18-5-3-15(11-20)25-18/h2-5,10,13,23H,6-9,12H2,1H3,(H,21,24)/f/h21H
InChI_3D	1S/C19H21N3O3/c1-13-6-8-22(9-7-13)17-4-2-14(12-23)10-16(17)21-19(24)18-5-3-15(11-20)25-18/h2-5,10,13,23H,6-9,12H2,1H3,(H,21,24)
AuxInfo	1/1/N:18,3,2,4,5,13,14,15,16,6,1,19,17,8,7,10,9,11,12,20,22,21,25,23,24/E:(6,7)(8,9)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s2;;s1d2;s3d6;s4;s6d9;d5;s11;;;s13;s14;s13s14;s17;s8;t1;s9s15s16;s10s12;d12;s7s11;s19;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s22;s25;/rC:-4.9717,1.6575,0;-5.0591,3.4359,0;.8721,5.2605,0;.872,4.2604,0;-4.3857,4.1772,0;-.8631,5.2655,0;-4.5606,2.5691,0;.0089,5.7655,0;0,3.7604,0;-.872,4.2604,0;-3.4715,3.7681,0;-2.604,4.2655,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.1236,-1.3417,0;.0133,6.7655,0;-5.3828,.7459,0;0,2.0104,0;-1.7395,3.763,0;-2.6011,5.2655,0;-3.5805,2.7694,0;.0177,7.7655,0;-5.5562,3.4897,0;1.3058,5.5092,0;1.3046,4.0098,0;-4.4881,4.6666,0;-1.2946,5.5181,0;-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;-.321,-.3833,0;.7402,-1.6627,0;1.4446,-1.725,0;1.5069,-1.0206,0;-.4866,6.7677,0;.5133,6.7633,0;-1.7409,3.263,0;-.4142,8.0174,0;
Duplicates	DB07167
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07167.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07167.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07167.sdf