CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103402_p7 (3512)

Formula C₂₆H₃₃N₂O₂

MW 405.56

InChIKey QSHHUEAUGKNKKU-VNCPUUCANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.58

logP 5.121

PSA 50.61

MR 127.787

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 103.08499

PM7_Total_Energy_ev -4595.58816

PM7_Electronic_Energy_ev -41609.44573

PM7_Dipole_Debye 10.41639

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.306

PM7_LUMO_Energy_ev -3.675

PM7_COSMO_Area_square_ang 456.58

PM7_COSMO_Volue_cubic_ang 536.27

PM7_Electron_Affinity_ev 3.675

PM7_Ionization_Energy_ev 11.306

PM7_Energy_Gap_ev 7.631

PM7_Global_Hardness_ev 3.8155

PM7_Global_Softness_ev 0.2620888481195125

PM7_Chemical_Potential_ev -7.4905

PM7_Electronigativity_ev 7.4905

PM7_Back_Donation_Energy_ev -0.953875

PM7_Electrophilicity_ev 7.352586849692045

OPENEYE_Name (1~{S},2~{S})-~{N}-[(~{E},1~{S})-1-isopropyl-3-phenyl-allyl]-1-phenacyl-piperidin-1-ium-2-carboxamide

SMILES c1ccc(cc1)C=CC(C(C)C)NC(=O)C2CCCC[NH+]2CC(=O)c3ccccc3

Canonical_SMILES CC([C@H](NC(=O)[C@@H]1CCCC[N@H+]1CC(=O)c1ccccc1)/C=C/c1ccccc1)C

InChI 1/C26H32N2O2/c1-20(2)23(17-16-21-11-5-3-6-12-21)27-26(30)24-15-9-10-18-28(24)19-25(29)22-13-7-4-8-14-22/h3-8,11-14,16-17,20,23-24H,9-10,15,18-19H2,1-2H3,(H,27,30)/p+1/fC26H33N2O2/h27-28H/q+1

InChI_3D 1S/C26H32N2O2/c1-20(2)23(17-16-21-11-5-3-6-12-21)27-26(30)24-15-9-10-18-28(24)19-25(29)22-13-7-4-8-14-22/h3-8,11-14,16-17,20,23-24H,9-10,15,18-19H2,1-2H3,(H,27,30)/p+1/b17-16+/t23-,24+/m1/s1

AuxInfo 1/1/N:22,23,1,2,3,4,5,6,17,18,7,8,9,10,19,13,14,20,24,26,11,12,25,21,15,16,28,27,29,30/E:(1,2)(5,6)(7,8)(11,12)(13,14)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;w13;s12;;;s17;s17;s18;s16s19;;;s15;s14;s22s23s25;s20s21s24;s16s25;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s26;s28;s27;/rC:7.3354,3.5062,0;-4.7354,3.585,0;6.5687,2.8642,0;7.1685,4.4922,0;-4.0933,2.8183,0;-4.398,4.5263,0;5.6254,3.2117,0;6.2252,4.8397,0;-3.1038,2.9948,0;-3.4084,4.7028,0;5.4489,4.2013,0;-2.7563,3.938,0;4.5106,4.547,0;3.742,3.9072,0;-1.7718,4.1135,0;1.4725,3.1448,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.2111,5.537,0;.927,4.9443,0;-1.1275,3.3488,0;2.8037,4.2529,0;1.8654,4.5986,0;0,2.0104,0;2.458,3.3146,0;-1.4316,5.0539,0;.8327,3.9134,0;7.8046,3.3334,0;-5.2277,3.4972,0;6.6543,2.3716,0;7.5532,4.8116,0;-4.2641,2.3484,0;-4.7207,4.9083,0;5.2421,2.8907,0;6.1418,5.3327,0;-2.7827,2.6115,0;-3.2397,5.1735,0;4.4257,5.0397,0;3.8269,3.4145,0;.321,-.3833,0;-.321,-.3833,0;-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;1.3597,1.4149,0;1.7419,5.7098,0;2.6802,5.3641,0;2.3839,6.0061,0;1.0999,5.4135,0;.7542,4.4752,0;.4578,5.1172,0;-.7451,3.6709,0;-1.5099,3.0266,0;2.9766,4.7221,0;1.6925,4.1295,0;2.7779,2.9303,0;.3221,2.3928,0;

Duplicates CHEMBL103402_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103402_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103402_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103402_p7.sdf

Formula	C₂₆H₃₃N₂O₂
MW	405.56
InChIKey	QSHHUEAUGKNKKU-VNCPUUCANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.58
logP	5.121
PSA	50.61
MR	127.787
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	103.08499
PM7_Total_Energy_ev	-4595.58816
PM7_Electronic_Energy_ev	-41609.44573
PM7_Dipole_Debye	10.41639
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.306
PM7_LUMO_Energy_ev	-3.675
PM7_COSMO_Area_square_ang	456.58
PM7_COSMO_Volue_cubic_ang	536.27
PM7_Electron_Affinity_ev	3.675
PM7_Ionization_Energy_ev	11.306
PM7_Energy_Gap_ev	7.631
PM7_Global_Hardness_ev	3.8155
PM7_Global_Softness_ev	0.2620888481195125
PM7_Chemical_Potential_ev	-7.4905
PM7_Electronigativity_ev	7.4905
PM7_Back_Donation_Energy_ev	-0.953875
PM7_Electrophilicity_ev	7.352586849692045
OPENEYE_Name	(1~{S},2~{S})-~{N}-[(~{E},1~{S})-1-isopropyl-3-phenyl-allyl]-1-phenacyl-piperidin-1-ium-2-carboxamide
SMILES	c1ccc(cc1)C=CC(C(C)C)NC(=O)C2CCCC[NH+]2CC(=O)c3ccccc3
Canonical_SMILES	CC([C@H](NC(=O)[C@@H]1CCCC[N@H+]1CC(=O)c1ccccc1)/C=C/c1ccccc1)C
InChI	1/C26H32N2O2/c1-20(2)23(17-16-21-11-5-3-6-12-21)27-26(30)24-15-9-10-18-28(24)19-25(29)22-13-7-4-8-14-22/h3-8,11-14,16-17,20,23-24H,9-10,15,18-19H2,1-2H3,(H,27,30)/p+1/fC26H33N2O2/h27-28H/q+1
InChI_3D	1S/C26H32N2O2/c1-20(2)23(17-16-21-11-5-3-6-12-21)27-26(30)24-15-9-10-18-28(24)19-25(29)22-13-7-4-8-14-22/h3-8,11-14,16-17,20,23-24H,9-10,15,18-19H2,1-2H3,(H,27,30)/p+1/b17-16+/t23-,24+/m1/s1
AuxInfo	1/1/N:22,23,1,2,3,4,5,6,17,18,7,8,9,10,19,13,14,20,24,26,11,12,25,21,15,16,28,27,29,30/E:(1,2)(5,6)(7,8)(11,12)(13,14)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;w13;s12;;;s17;s17;s18;s16s19;;;s15;s14;s22s23s25;s20s21s24;s16s25;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s26;s28;s27;/rC:7.3354,3.5062,0;-4.7354,3.585,0;6.5687,2.8642,0;7.1685,4.4922,0;-4.0933,2.8183,0;-4.398,4.5263,0;5.6254,3.2117,0;6.2252,4.8397,0;-3.1038,2.9948,0;-3.4084,4.7028,0;5.4489,4.2013,0;-2.7563,3.938,0;4.5106,4.547,0;3.742,3.9072,0;-1.7718,4.1135,0;1.4725,3.1448,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.2111,5.537,0;.927,4.9443,0;-1.1275,3.3488,0;2.8037,4.2529,0;1.8654,4.5986,0;0,2.0104,0;2.458,3.3146,0;-1.4316,5.0539,0;.8327,3.9134,0;7.8046,3.3334,0;-5.2277,3.4972,0;6.6543,2.3716,0;7.5532,4.8116,0;-4.2641,2.3484,0;-4.7207,4.9083,0;5.2421,2.8907,0;6.1418,5.3327,0;-2.7827,2.6115,0;-3.2397,5.1735,0;4.4257,5.0397,0;3.8269,3.4145,0;.321,-.3833,0;-.321,-.3833,0;-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;1.3597,1.4149,0;1.7419,5.7098,0;2.6802,5.3641,0;2.3839,6.0061,0;1.0999,5.4135,0;.7542,4.4752,0;.4578,5.1172,0;-.7451,3.6709,0;-1.5099,3.0266,0;2.9766,4.7221,0;1.6925,4.1295,0;2.7779,2.9303,0;.3221,2.3928,0;
Duplicates	CHEMBL103402_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103402_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103402_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103402_p7.sdf