CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16272 (12965)

Formula C₂₆H₂₅N₃O₃

MW 427.5

InChIKey MZPVEMOYADUARK-XRJCTRHONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.85

logP 5.17

PSA 85.52

MR 127.322

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.5734

PM7_Total_Energy_ev -4974.56954

PM7_Electronic_Energy_ev -42804.12863

PM7_Dipole_Debye 7.02562

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.178

PM7_LUMO_Energy_ev -0.917

PM7_COSMO_Area_square_ang 449.36

PM7_COSMO_Volue_cubic_ang 519.08

PM7_Electron_Affinity_ev 0.917

PM7_Ionization_Energy_ev 9.178

PM7_Energy_Gap_ev 8.261

PM7_Global_Hardness_ev 4.1305

PM7_Global_Softness_ev 0.242101440503571

PM7_Chemical_Potential_ev -5.0475

PM7_Electronigativity_ev 5.0475

PM7_Back_Donation_Energy_ev -1.032625

PM7_Electrophilicity_ev 3.0840402191018037

OPENEYE_Name 2-(4-phenoxyphenyl)-6-(1-prop-2-enoyl-4-piperidyl)pyridine-3-carboxamide

SMILES c1ccc(cc1)Oc2ccc(cc2)c3c(ccc(n3)C4CCN(CC4)C(=O)C=C)C(=O)N

Canonical_SMILES C=CC(=O)N1CCC(CC1)c1ccc(c(n1)c1ccc(cc1)Oc1ccccc1)C(=O)N

InChI 1/C26H25N3O3/c1-2-24(30)29-16-14-18(15-17-29)23-13-12-22(26(27)31)25(28-23)19-8-10-21(11-9-19)32-20-6-4-3-5-7-20/h2-13,18H,1,14-17H2,(H2,27,31)/f/h27H2

InChI_3D 1S/C26H25N3O3/c1-2-24(30)29-16-14-18(15-17-29)23-13-12-22(26(27)31)25(28-23)19-8-10-21(11-9-19)32-20-6-4-3-5-7-20/h2-13,18H,1,14-17H2,(H2,27,31)

AuxInfo 1/1/N:18,19,1,2,3,7,8,4,5,9,10,6,11,22,23,24,25,26,12,14,15,13,17,21,16,20,29,27,28,31,30,32/E:(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d4;s5;d6;s4d5;s6;d7s8;s9d10;s12d13;s11;;d18;s13;s19;;;s22;s23;s17s22s23;s16d17;s21s24s25;s20;d20;d21;s14s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s22;s22;s23;s23;s24;s24;s25;s25;s26;s29;s29;/rC:8.2482,1.9809,0;7.3821,1.481,0;8.254,2.9809,0;2.3857,3.3733,0;3.2487,1.8681,0;;6.5131,1.9861,0;7.385,3.4861,0;3.2577,3.8733,0;4.1207,2.3682,0;-.8675,.4975,0;2.3856,2.3732,0;.8675,.4975,0;6.5101,2.9913,0;4.1296,3.3733,0;.8675,1.5027,0;-.8675,1.5027,0;-4.7575,6.3062,0;-4.4118,5.3678,0;1.7328,-.0038,0;-3.4263,5.198,0;-3.3716,2.5402,0;-1.7436,3.1399,0;-3.7191,3.4834,0;-2.0911,4.0832,0;-2.3856,2.3732,0;0,2.0104,0;-3.0806,4.2597,0;1.7313,-1.0038,0;2.5995,.495,0;-2.7865,5.9666,0;4.9971,3.8707,0;8.6804,1.7296,0;7.3813,.981,0;8.6881,3.229,0;1.953,3.6239,0;3.2465,1.3682,0;0,-.5,0;6.08,1.7361,0;7.3879,3.9861,0;3.2577,4.3733,0;4.5523,2.1156,0;-1.3001,.2469,0;-5.2502,6.391,0;-4.4376,6.6904,0;-4.7317,4.9835,0;-3.3687,2.0402,0;-3.8636,2.4509,0;-1.3113,3.3912,0;-1.4214,2.7576,0;-4.1507,3.2308,0;-4.0435,3.8639,0;-2.0911,4.5832,0;-1.5989,4.171,0;-2.5543,1.9025,0;1.298,-1.2531,0;2.164,-1.2544,0;

Duplicates DB16272

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16272.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16272.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16272.sdf

Formula	C₂₆H₂₅N₃O₃
MW	427.5
InChIKey	MZPVEMOYADUARK-XRJCTRHONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.85
logP	5.17
PSA	85.52
MR	127.322
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.5734
PM7_Total_Energy_ev	-4974.56954
PM7_Electronic_Energy_ev	-42804.12863
PM7_Dipole_Debye	7.02562
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.178
PM7_LUMO_Energy_ev	-0.917
PM7_COSMO_Area_square_ang	449.36
PM7_COSMO_Volue_cubic_ang	519.08
PM7_Electron_Affinity_ev	0.917
PM7_Ionization_Energy_ev	9.178
PM7_Energy_Gap_ev	8.261
PM7_Global_Hardness_ev	4.1305
PM7_Global_Softness_ev	0.242101440503571
PM7_Chemical_Potential_ev	-5.0475
PM7_Electronigativity_ev	5.0475
PM7_Back_Donation_Energy_ev	-1.032625
PM7_Electrophilicity_ev	3.0840402191018037
OPENEYE_Name	2-(4-phenoxyphenyl)-6-(1-prop-2-enoyl-4-piperidyl)pyridine-3-carboxamide
SMILES	c1ccc(cc1)Oc2ccc(cc2)c3c(ccc(n3)C4CCN(CC4)C(=O)C=C)C(=O)N
Canonical_SMILES	C=CC(=O)N1CCC(CC1)c1ccc(c(n1)c1ccc(cc1)Oc1ccccc1)C(=O)N
InChI	1/C26H25N3O3/c1-2-24(30)29-16-14-18(15-17-29)23-13-12-22(26(27)31)25(28-23)19-8-10-21(11-9-19)32-20-6-4-3-5-7-20/h2-13,18H,1,14-17H2,(H2,27,31)/f/h27H2
InChI_3D	1S/C26H25N3O3/c1-2-24(30)29-16-14-18(15-17-29)23-13-12-22(26(27)31)25(28-23)19-8-10-21(11-9-19)32-20-6-4-3-5-7-20/h2-13,18H,1,14-17H2,(H2,27,31)
AuxInfo	1/1/N:18,19,1,2,3,7,8,4,5,9,10,6,11,22,23,24,25,26,12,14,15,13,17,21,16,20,29,27,28,31,30,32/E:(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d4;s5;d6;s4d5;s6;d7s8;s9d10;s12d13;s11;;d18;s13;s19;;;s22;s23;s17s22s23;s16d17;s21s24s25;s20;d20;d21;s14s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s22;s22;s23;s23;s24;s24;s25;s25;s26;s29;s29;/rC:8.2482,1.9809,0;7.3821,1.481,0;8.254,2.9809,0;2.3857,3.3733,0;3.2487,1.8681,0;;6.5131,1.9861,0;7.385,3.4861,0;3.2577,3.8733,0;4.1207,2.3682,0;-.8675,.4975,0;2.3856,2.3732,0;.8675,.4975,0;6.5101,2.9913,0;4.1296,3.3733,0;.8675,1.5027,0;-.8675,1.5027,0;-4.7575,6.3062,0;-4.4118,5.3678,0;1.7328,-.0038,0;-3.4263,5.198,0;-3.3716,2.5402,0;-1.7436,3.1399,0;-3.7191,3.4834,0;-2.0911,4.0832,0;-2.3856,2.3732,0;0,2.0104,0;-3.0806,4.2597,0;1.7313,-1.0038,0;2.5995,.495,0;-2.7865,5.9666,0;4.9971,3.8707,0;8.6804,1.7296,0;7.3813,.981,0;8.6881,3.229,0;1.953,3.6239,0;3.2465,1.3682,0;0,-.5,0;6.08,1.7361,0;7.3879,3.9861,0;3.2577,4.3733,0;4.5523,2.1156,0;-1.3001,.2469,0;-5.2502,6.391,0;-4.4376,6.6904,0;-4.7317,4.9835,0;-3.3687,2.0402,0;-3.8636,2.4509,0;-1.3113,3.3912,0;-1.4214,2.7576,0;-4.1507,3.2308,0;-4.0435,3.8639,0;-2.0911,4.5832,0;-1.5989,4.171,0;-2.5543,1.9025,0;1.298,-1.2531,0;2.164,-1.2544,0;
Duplicates	DB16272
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16272.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16272.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16272.sdf