CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101087_p7 (1156)

Formula C₂₆H₃₄N₃O₂

MW 420.57

InChIKey FRCRETJNMBPBIJ-ZCLHLBTFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.82

logP 4.9061

PSA 63.5

MR 130.389

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 107.74329

PM7_Total_Energy_ev -4795.25226

PM7_Electronic_Energy_ev -44392.68177

PM7_Dipole_Debye 9.69706

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.575

PM7_LUMO_Energy_ev -3.667

PM7_COSMO_Area_square_ang 464.38

PM7_COSMO_Volue_cubic_ang 551.47

PM7_Electron_Affinity_ev 3.667

PM7_Ionization_Energy_ev 11.575

PM7_Energy_Gap_ev 7.908

PM7_Global_Hardness_ev 3.954

PM7_Global_Softness_ev 0.25290844714213456

PM7_Chemical_Potential_ev -7.621

PM7_Electronigativity_ev 7.621

PM7_Back_Donation_Energy_ev -0.9885

PM7_Electrophilicity_ev 7.344415907941325

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

SMILES c1ccc(cc1)C(=O)C[NH+]2CCCCC2C(=O)NC(C=Cc3ccccn3)C(C)CC

Canonical_SMILES CC[C@@H]([C@H](NC(=O)[C@@H]1CCCC[N@H+]1CC(=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)/p+1/fC26H34N3O2/h28-29H/q+1

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)/p+1/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:65cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:9.0652,3.2318,0;8.5652,4.0979,0;8.5703,2.3629,0;;-.8675,.4975,0;7.56,4.0949,0;7.5651,2.3599,0;.8675,.4975,0;-.8675,1.5027,0;7.0549,3.2259,0;.8675,1.5027,0;2.3856,2.3732,0;2.3886,3.3732,0;6.0549,3.223,0;3.0266,4.7374,0;5.02,7.5807,0;5.7886,6.9408,0;4.0796,7.2404,0;5.615,5.9507,0;3.906,6.2503,0;.2975,5.7454,0;.1569,3.5138,0;5.5523,4.0875,0;-.2051,4.8809,0;1.524,3.8758,0;.6595,4.3783,0;0,2.0104,0;4.6728,5.6005,0;2.0266,4.7403,0;5.5574,2.3555,0;3.524,3.8699,0;9.5652,3.2333,0;8.8145,4.5313,0;8.8222,1.931,0;0,-.5,0;-1.3001,.2469,0;7.31,4.5279,0;7.3177,1.9254,0;1.3001,.2469,0;-1.3012,1.7514,0;2.8179,2.1219,0;2.8223,3.6219,0;4.77,8.0137,0;5.4024,7.9028,0;6.0373,7.3746,0;6.2587,6.7707,0;3.5796,7.2404,0;3.9933,7.7329,0;6.115,5.9522,0;5.7042,5.4588,0;3.4364,6.4218,0;.7298,5.4942,0;-.1348,5.9967,0;.5488,6.1777,0;-.2753,3.7651,0;.5892,3.2625,0;-.0944,3.0815,0;5.12,3.8362,0;5.9846,4.3388,0;-.4563,4.4486,0;-.6373,5.1322,0;1.2727,3.4435,0;.9108,4.8106,0;1.7779,5.1741,0;4.2895,5.2794,0;

Duplicates CHEMBL101087_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101087_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101087_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101087_p7.sdf

Formula	C₂₆H₃₄N₃O₂
MW	420.57
InChIKey	FRCRETJNMBPBIJ-ZCLHLBTFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.82
logP	4.9061
PSA	63.5
MR	130.389
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	107.74329
PM7_Total_Energy_ev	-4795.25226
PM7_Electronic_Energy_ev	-44392.68177
PM7_Dipole_Debye	9.69706
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.575
PM7_LUMO_Energy_ev	-3.667
PM7_COSMO_Area_square_ang	464.38
PM7_COSMO_Volue_cubic_ang	551.47
PM7_Electron_Affinity_ev	3.667
PM7_Ionization_Energy_ev	11.575
PM7_Energy_Gap_ev	7.908
PM7_Global_Hardness_ev	3.954
PM7_Global_Softness_ev	0.25290844714213456
PM7_Chemical_Potential_ev	-7.621
PM7_Electronigativity_ev	7.621
PM7_Back_Donation_Energy_ev	-0.9885
PM7_Electrophilicity_ev	7.344415907941325
OPENEYE_Name	(1~{S},2~{S})-~{N}-[(1~{S},2~{S})-2-methyl-1-[(~{E})-2-(2-pyridyl)vinyl]butyl]-1-phenacyl-piperidin-1-ium-2-carboxamide
SMILES	c1ccc(cc1)C(=O)C[NH+]2CCCCC2C(=O)NC(C=Cc3ccccn3)C(C)CC
Canonical_SMILES	CC[C@@H]([C@H](NC(=O)[C@@H]1CCCC[N@H+]1CC(=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)/p+1/fC26H34N3O2/h28-29H/q+1
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)/p+1/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:65cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:9.0652,3.2318,0;8.5652,4.0979,0;8.5703,2.3629,0;;-.8675,.4975,0;7.56,4.0949,0;7.5651,2.3599,0;.8675,.4975,0;-.8675,1.5027,0;7.0549,3.2259,0;.8675,1.5027,0;2.3856,2.3732,0;2.3886,3.3732,0;6.0549,3.223,0;3.0266,4.7374,0;5.02,7.5807,0;5.7886,6.9408,0;4.0796,7.2404,0;5.615,5.9507,0;3.906,6.2503,0;.2975,5.7454,0;.1569,3.5138,0;5.5523,4.0875,0;-.2051,4.8809,0;1.524,3.8758,0;.6595,4.3783,0;0,2.0104,0;4.6728,5.6005,0;2.0266,4.7403,0;5.5574,2.3555,0;3.524,3.8699,0;9.5652,3.2333,0;8.8145,4.5313,0;8.8222,1.931,0;0,-.5,0;-1.3001,.2469,0;7.31,4.5279,0;7.3177,1.9254,0;1.3001,.2469,0;-1.3012,1.7514,0;2.8179,2.1219,0;2.8223,3.6219,0;4.77,8.0137,0;5.4024,7.9028,0;6.0373,7.3746,0;6.2587,6.7707,0;3.5796,7.2404,0;3.9933,7.7329,0;6.115,5.9522,0;5.7042,5.4588,0;3.4364,6.4218,0;.7298,5.4942,0;-.1348,5.9967,0;.5488,6.1777,0;-.2753,3.7651,0;.5892,3.2625,0;-.0944,3.0815,0;5.12,3.8362,0;5.9846,4.3388,0;-.4563,4.4486,0;-.6373,5.1322,0;1.2727,3.4435,0;.9108,4.8106,0;1.7779,5.1741,0;4.2895,5.2794,0;
Duplicates	CHEMBL101087_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101087_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101087_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101087_p7.sdf