CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101087_p0 (1155)

Formula C₂₆H₃₃N₃O₂

MW 419.57

InChIKey FRCRETJNMBPBIJ-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.82

logP 4.6919

PSA 62.3

MR 129.426

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.47844

PM7_Total_Energy_ev -4787.4317

PM7_Electronic_Energy_ev -44317.52745

PM7_Dipole_Debye 6.68498

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.771

PM7_LUMO_Energy_ev -0.685

PM7_COSMO_Area_square_ang 456.69

PM7_COSMO_Volue_cubic_ang 551.49

PM7_Electron_Affinity_ev 0.685

PM7_Ionization_Energy_ev 8.771

PM7_Energy_Gap_ev 8.086

PM7_Global_Hardness_ev 4.043

PM7_Global_Softness_ev 0.24734108335394508

PM7_Chemical_Potential_ev -4.728

PM7_Electronigativity_ev 4.728

PM7_Back_Donation_Energy_ev -1.01075

PM7_Electrophilicity_ev 2.7645293099183776

OPENEYE_Name (1~{S},2~{S})-~{N}-[(1~{S},2~{S})-2-methyl-1-[(~{E})-2-(2-pyridyl)vinyl]butyl]-1-phenacyl-piperidine-2-carboxamide

SMILES c1ccc(cc1)C(=O)CN2CCCCC2C(=O)NC(C=Cc3ccccn3)C(C)CC

Canonical_SMILES CC[C@@H]([C@H](NC(=O)[C@@H]1CCCCN1CC(=O)c1ccccc1)/C=C/c1ccccn1)C

InChI 1/C26H33N3O2/c1-3-20(2)23(16-15-22-13-7-9-17-27-22)28-26(31)24-14-8-10-18-29(24)19-25(30)21-11-5-4-6-12-21/h4-7,9,11-13,15-17,20,23-24H,3,8,10,14,18-19H2,1-2H3,(H,28,31)/f/h28H

InChI_3D 1S/C26H33N3O2/c1-3-20(2)23(16-15-22-13-7-9-17-27-22)28-26(31)24-14-8-10-18-29(24)19-25(30)21-11-5-4-6-12-21/h4-7,9,11-13,15-17,20,23-24H,3,8,10,14,18-19H2,1-2H3,(H,28,31)/b16-15+/t20-,23+,24-/m0/s1

AuxInfo 1/1/N:21,22,24,1,2,3,4,16,5,17,6,7,8,18,12,13,9,19,23,26,10,11,25,20,14,15,27,29,28,30,31/E:(5,6)(11,12)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;s11;w12;s10;;;s16;s16;s17;s15s18;;;s14;s21;s13;s22s24s25;d9s11;s19s20s23;s15s25;d14;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s12;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s26;s29;/rC:6.5282,8.4952,0;6.6979,7.5096,0;5.5919,8.8464,0;;-.8675,.4975,0;5.9235,6.8688,0;4.8174,8.2056,0;.8675,.4975,0;-.8675,1.5027,0;4.9793,7.2135,0;.8675,1.5027,0;2.3856,2.3732,0;2.3886,3.3732,0;4.2088,6.576,0;3.0266,4.7374,0;5.0032,1.8824,0;5.7755,2.5177,0;4.0648,2.2281,0;5.6078,3.5088,0;3.8971,3.2193,0;.2975,5.7454,0;.1569,3.5138,0;4.3757,5.5901,0;-.2051,4.8809,0;1.524,3.8758,0;.6595,4.3783,0;0,2.0104,0;4.6677,3.8646,0;2.0266,4.7403,0;3.2715,6.9245,0;3.5291,5.6019,0;6.9134,8.8139,0;7.1668,7.3361,0;5.5092,9.3395,0;0,-.5,0;-1.3001,.2469,0;6.0084,6.3761,0;4.3493,8.3812,0;1.3001,.2469,0;-1.3012,1.7514,0;2.8179,2.1219,0;2.8223,3.6219,0;4.7506,1.4508,0;5.3837,1.558,0;6.0217,2.0825,0;6.2467,2.685,0;3.5648,2.2311,0;3.9756,1.7362,0;6.1078,3.5043,0;5.6999,4.0002,0;3.4264,3.0506,0;.7298,5.4942,0;-.1348,5.9967,0;.5488,6.1777,0;-.2753,3.7651,0;.5892,3.2625,0;-.0944,3.0815,0;3.8827,5.5066,0;4.8687,5.6735,0;-.4563,4.4486,0;-.6373,5.1322,0;1.2727,3.4435,0;.9108,4.8106,0;1.7779,5.1741,0;

Duplicates CHEMBL101087_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101087_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101087_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101087_p0.sdf

Formula	C₂₆H₃₃N₃O₂
MW	419.57
InChIKey	FRCRETJNMBPBIJ-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.82
logP	4.6919
PSA	62.3
MR	129.426
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.47844
PM7_Total_Energy_ev	-4787.4317
PM7_Electronic_Energy_ev	-44317.52745
PM7_Dipole_Debye	6.68498
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.771
PM7_LUMO_Energy_ev	-0.685
PM7_COSMO_Area_square_ang	456.69
PM7_COSMO_Volue_cubic_ang	551.49
PM7_Electron_Affinity_ev	0.685
PM7_Ionization_Energy_ev	8.771
PM7_Energy_Gap_ev	8.086
PM7_Global_Hardness_ev	4.043
PM7_Global_Softness_ev	0.24734108335394508
PM7_Chemical_Potential_ev	-4.728
PM7_Electronigativity_ev	4.728
PM7_Back_Donation_Energy_ev	-1.01075
PM7_Electrophilicity_ev	2.7645293099183776
OPENEYE_Name	(1~{S},2~{S})-~{N}-[(1~{S},2~{S})-2-methyl-1-[(~{E})-2-(2-pyridyl)vinyl]butyl]-1-phenacyl-piperidine-2-carboxamide
SMILES	c1ccc(cc1)C(=O)CN2CCCCC2C(=O)NC(C=Cc3ccccn3)C(C)CC
Canonical_SMILES	CC[C@@H]([C@H](NC(=O)[C@@H]1CCCCN1CC(=O)c1ccccc1)/C=C/c1ccccn1)C
InChI	1/C26H33N3O2/c1-3-20(2)23(16-15-22-13-7-9-17-27-22)28-26(31)24-14-8-10-18-29(24)19-25(30)21-11-5-4-6-12-21/h4-7,9,11-13,15-17,20,23-24H,3,8,10,14,18-19H2,1-2H3,(H,28,31)/f/h28H
InChI_3D	1S/C26H33N3O2/c1-3-20(2)23(16-15-22-13-7-9-17-27-22)28-26(31)24-14-8-10-18-29(24)19-25(30)21-11-5-4-6-12-21/h4-7,9,11-13,15-17,20,23-24H,3,8,10,14,18-19H2,1-2H3,(H,28,31)/b16-15+/t20-,23+,24-/m0/s1
AuxInfo	1/1/N:21,22,24,1,2,3,4,16,5,17,6,7,8,18,12,13,9,19,23,26,10,11,25,20,14,15,27,29,28,30,31/E:(5,6)(11,12)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;s11;w12;s10;;;s16;s16;s17;s15s18;;;s14;s21;s13;s22s24s25;d9s11;s19s20s23;s15s25;d14;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s12;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s26;s29;/rC:6.5282,8.4952,0;6.6979,7.5096,0;5.5919,8.8464,0;;-.8675,.4975,0;5.9235,6.8688,0;4.8174,8.2056,0;.8675,.4975,0;-.8675,1.5027,0;4.9793,7.2135,0;.8675,1.5027,0;2.3856,2.3732,0;2.3886,3.3732,0;4.2088,6.576,0;3.0266,4.7374,0;5.0032,1.8824,0;5.7755,2.5177,0;4.0648,2.2281,0;5.6078,3.5088,0;3.8971,3.2193,0;.2975,5.7454,0;.1569,3.5138,0;4.3757,5.5901,0;-.2051,4.8809,0;1.524,3.8758,0;.6595,4.3783,0;0,2.0104,0;4.6677,3.8646,0;2.0266,4.7403,0;3.2715,6.9245,0;3.5291,5.6019,0;6.9134,8.8139,0;7.1668,7.3361,0;5.5092,9.3395,0;0,-.5,0;-1.3001,.2469,0;6.0084,6.3761,0;4.3493,8.3812,0;1.3001,.2469,0;-1.3012,1.7514,0;2.8179,2.1219,0;2.8223,3.6219,0;4.7506,1.4508,0;5.3837,1.558,0;6.0217,2.0825,0;6.2467,2.685,0;3.5648,2.2311,0;3.9756,1.7362,0;6.1078,3.5043,0;5.6999,4.0002,0;3.4264,3.0506,0;.7298,5.4942,0;-.1348,5.9967,0;.5488,6.1777,0;-.2753,3.7651,0;.5892,3.2625,0;-.0944,3.0815,0;3.8827,5.5066,0;4.8687,5.6735,0;-.4563,4.4486,0;-.6373,5.1322,0;1.2727,3.4435,0;.9108,4.8106,0;1.7779,5.1741,0;
Duplicates	CHEMBL101087_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101087_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101087_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101087_p0.sdf