CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12731 (10521)

Formula C₂₄H₂₉N₃O₂

MW 391.51

InChIKey KPBNHDGDUADAGP-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.08

logP 4.2625

PSA 62.3

MR 119.812

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.42703

PM7_Total_Energy_ev -4488.59168

PM7_Electronic_Energy_ev -36873.17797

PM7_Dipole_Debye 3.6665

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.144

PM7_LUMO_Energy_ev -0.971

PM7_COSMO_Area_square_ang 446.69

PM7_COSMO_Volue_cubic_ang 503.75

PM7_Electron_Affinity_ev 0.971

PM7_Ionization_Energy_ev 9.144

PM7_Energy_Gap_ev 8.173

PM7_Global_Hardness_ev 4.0865

PM7_Global_Softness_ev 0.2447081854888046

PM7_Chemical_Potential_ev -5.0575

PM7_Electronigativity_ev 5.0575

PM7_Back_Donation_Energy_ev -1.021625

PM7_Electrophilicity_ev 3.129610455157225

OPENEYE_Name (~{E})-~{N}-[4-(1-benzoyl-4-piperidyl)butyl]-3-(3-pyridyl)prop-2-enamide

SMILES c1ccc(cc1)C(=O)N2CCC(CC2)CCCCNC(=O)C=Cc3cccnc3

Canonical_SMILES O=C(/C=C/c1cccnc1)NCCCCC1CCN(CC1)C(=O)c1ccccc1

InChI 1/C24H29N3O2/c28-23(12-11-21-8-6-15-25-19-21)26-16-5-4-7-20-13-17-27(18-14-20)24(29)22-9-2-1-3-10-22/h1-3,6,8-12,15,19-20H,4-5,7,13-14,16-18H2,(H,26,28)/f/h26H

InChI_3D 1S/C24H29N3O2/c28-23(12-11-21-8-6-15-25-19-21)26-16-5-4-7-20-13-17-27(18-14-20)24(29)22-9-2-1-3-10-22/h1-3,6,8-12,15,19-20H,4-5,7,13-14,16-18H2,(H,26,28)/b12-11+

AuxInfo 1/1/N:1,2,3,22,23,4,21,7,5,6,12,13,16,17,8,24,18,19,9,20,11,10,15,14,25,27,26,29,28/E:(2,3)(9,10)(13,14)(17,18)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;s11;w12;s10;s13;;;s16;s17;s16s17;s20;s21;s22;s23;d8s9;s14s18s19;s15s24;d14;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s12;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;/rC:7.9168,-8.0986,0;7.5725,-7.1597,0;8.901,-8.2755,0;-.8675,.4975,0;8.219,-6.3899,0;9.5475,-7.5058,0;;-.8675,1.5027,0;.8675,1.5027,0;9.2098,-6.5591,0;.8675,.4975,0;1.7328,-.0038,0;2.5995,.495,0;10.3353,-5.2191,0;3.4648,-.0063,0;10.2923,-2.561,0;8.6617,-3.1536,0;10.6357,-3.5058,0;9.005,-4.0984,0;9.3071,-2.3897,0;7.7928,-1.5125,0;6.9275,-1.0113,0;6.0622,-.51,0;5.1969,-.0088,0;0,2.0104,0;9.9938,-4.2792,0;4.3316,.4925,0;11.32,-5.3932,0;3.4634,-1.0063,0;7.5952,-8.4814,0;7.08,-7.0733,0;9.0711,-8.7457,0;-1.3001,.2469,0;8.0468,-5.9205,0;10.0396,-7.5943,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;10.2916,-2.061,0;10.7847,-2.474,0;8.2283,-3.403,0;8.3412,-2.7698,0;11.0683,-3.2551,0;10.9584,-3.8877,0;9.0028,-4.5984,0;8.5124,-4.184,0;9.4779,-1.9198,0;7.5422,-1.9452,0;8.0434,-1.0799,0;6.6769,-1.4439,0;7.1781,-.5786,0;5.8116,-.9427,0;6.3128,-.0774,0;4.9463,-.4414,0;5.4475,.4239,0;4.3323,.9925,0;

Duplicates DB12731

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12731.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12731.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12731.sdf

Formula	C₂₄H₂₉N₃O₂
MW	391.51
InChIKey	KPBNHDGDUADAGP-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.08
logP	4.2625
PSA	62.3
MR	119.812
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.42703
PM7_Total_Energy_ev	-4488.59168
PM7_Electronic_Energy_ev	-36873.17797
PM7_Dipole_Debye	3.6665
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.144
PM7_LUMO_Energy_ev	-0.971
PM7_COSMO_Area_square_ang	446.69
PM7_COSMO_Volue_cubic_ang	503.75
PM7_Electron_Affinity_ev	0.971
PM7_Ionization_Energy_ev	9.144
PM7_Energy_Gap_ev	8.173
PM7_Global_Hardness_ev	4.0865
PM7_Global_Softness_ev	0.2447081854888046
PM7_Chemical_Potential_ev	-5.0575
PM7_Electronigativity_ev	5.0575
PM7_Back_Donation_Energy_ev	-1.021625
PM7_Electrophilicity_ev	3.129610455157225
OPENEYE_Name	(~{E})-~{N}-[4-(1-benzoyl-4-piperidyl)butyl]-3-(3-pyridyl)prop-2-enamide
SMILES	c1ccc(cc1)C(=O)N2CCC(CC2)CCCCNC(=O)C=Cc3cccnc3
Canonical_SMILES	O=C(/C=C/c1cccnc1)NCCCCC1CCN(CC1)C(=O)c1ccccc1
InChI	1/C24H29N3O2/c28-23(12-11-21-8-6-15-25-19-21)26-16-5-4-7-20-13-17-27(18-14-20)24(29)22-9-2-1-3-10-22/h1-3,6,8-12,15,19-20H,4-5,7,13-14,16-18H2,(H,26,28)/f/h26H
InChI_3D	1S/C24H29N3O2/c28-23(12-11-21-8-6-15-25-19-21)26-16-5-4-7-20-13-17-27(18-14-20)24(29)22-9-2-1-3-10-22/h1-3,6,8-12,15,19-20H,4-5,7,13-14,16-18H2,(H,26,28)/b12-11+
AuxInfo	1/1/N:1,2,3,22,23,4,21,7,5,6,12,13,16,17,8,24,18,19,9,20,11,10,15,14,25,27,26,29,28/E:(2,3)(9,10)(13,14)(17,18)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;s11;w12;s10;s13;;;s16;s17;s16s17;s20;s21;s22;s23;d8s9;s14s18s19;s15s24;d14;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s12;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;/rC:7.9168,-8.0986,0;7.5725,-7.1597,0;8.901,-8.2755,0;-.8675,.4975,0;8.219,-6.3899,0;9.5475,-7.5058,0;;-.8675,1.5027,0;.8675,1.5027,0;9.2098,-6.5591,0;.8675,.4975,0;1.7328,-.0038,0;2.5995,.495,0;10.3353,-5.2191,0;3.4648,-.0063,0;10.2923,-2.561,0;8.6617,-3.1536,0;10.6357,-3.5058,0;9.005,-4.0984,0;9.3071,-2.3897,0;7.7928,-1.5125,0;6.9275,-1.0113,0;6.0622,-.51,0;5.1969,-.0088,0;0,2.0104,0;9.9938,-4.2792,0;4.3316,.4925,0;11.32,-5.3932,0;3.4634,-1.0063,0;7.5952,-8.4814,0;7.08,-7.0733,0;9.0711,-8.7457,0;-1.3001,.2469,0;8.0468,-5.9205,0;10.0396,-7.5943,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;10.2916,-2.061,0;10.7847,-2.474,0;8.2283,-3.403,0;8.3412,-2.7698,0;11.0683,-3.2551,0;10.9584,-3.8877,0;9.0028,-4.5984,0;8.5124,-4.184,0;9.4779,-1.9198,0;7.5422,-1.9452,0;8.0434,-1.0799,0;6.6769,-1.4439,0;7.1781,-.5786,0;5.8116,-.9427,0;6.3128,-.0774,0;4.9463,-.4414,0;5.4475,.4239,0;4.3323,.9925,0;
Duplicates	DB12731
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12731.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12731.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12731.sdf