CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103402_p0 (3511)

Formula C₂₆H₃₂N₂O₂

MW 404.55

InChIKey QSHHUEAUGKNKKU-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.58

logP 4.9068

PSA 49.41

MR 126.824

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.89373

PM7_Total_Energy_ev -4587.79505

PM7_Electronic_Energy_ev -41596.47959

PM7_Dipole_Debye 6.64602

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.782

PM7_LUMO_Energy_ev -0.54

PM7_COSMO_Area_square_ang 445.88

PM7_COSMO_Volue_cubic_ang 534.58

PM7_Electron_Affinity_ev 0.54

PM7_Ionization_Energy_ev 8.782

PM7_Energy_Gap_ev 8.242

PM7_Global_Hardness_ev 4.121

PM7_Global_Softness_ev 0.2426595486532395

PM7_Chemical_Potential_ev -4.661

PM7_Electronigativity_ev 4.661

PM7_Back_Donation_Energy_ev -1.03025

PM7_Electrophilicity_ev 2.6358797621936425

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

SMILES c1ccc(cc1)C=CC(C(C)C)NC(=O)C2CCCCN2CC(=O)c3ccccc3

Canonical_SMILES CC([C@H](NC(=O)[C@@H]1CCCCN1CC(=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)/f/h27H

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)/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:62cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:3.5504,8.7846,0;-2.6071,6.2656,0;4.1924,8.0179,0;2.5644,8.6177,0;-2.61,5.2656,0;-1.7425,6.7681,0;3.8449,7.0746,0;2.2169,7.6745,0;-1.7395,4.763,0;-.872,6.2655,0;2.8554,6.8982,0;-.866,5.2604,0;2.5096,5.9598,0;3.1494,5.1912,0;0,4.7604,0;1.4725,3.1448,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.3963,2.9689,0;4.6804,3.5615,0;0,3.7604,0;2.8037,4.2529,0;3.742,3.9072,0;0,2.0104,0;2.458,3.3146,0;.866,5.2604,0;.8327,3.9134,0;3.7232,9.2538,0;-3.0401,6.5156,0;4.685,8.1035,0;2.245,9.0024,0;-3.0434,5.0162,0;-1.7432,7.2681,0;4.1659,6.6913,0;1.7239,7.591,0;-1.7409,4.263,0;-.4397,6.5168,0;2.0169,5.8749,0;3.6422,5.2761,0;.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;2.9272,3.1417,0;3.8655,2.796,0;3.2235,2.4997,0;4.5075,3.0923,0;4.8532,4.0307,0;5.1495,3.3886,0;-.5,3.7604,0;.5,3.7604,0;2.3345,4.4258,0;3.9149,4.3764,0;2.7779,2.9303,0;

Duplicates CHEMBL103402_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103402_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103402_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103402_p0.sdf

Formula	C₂₆H₃₂N₂O₂
MW	404.55
InChIKey	QSHHUEAUGKNKKU-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.58
logP	4.9068
PSA	49.41
MR	126.824
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.89373
PM7_Total_Energy_ev	-4587.79505
PM7_Electronic_Energy_ev	-41596.47959
PM7_Dipole_Debye	6.64602
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.782
PM7_LUMO_Energy_ev	-0.54
PM7_COSMO_Area_square_ang	445.88
PM7_COSMO_Volue_cubic_ang	534.58
PM7_Electron_Affinity_ev	0.54
PM7_Ionization_Energy_ev	8.782
PM7_Energy_Gap_ev	8.242
PM7_Global_Hardness_ev	4.121
PM7_Global_Softness_ev	0.2426595486532395
PM7_Chemical_Potential_ev	-4.661
PM7_Electronigativity_ev	4.661
PM7_Back_Donation_Energy_ev	-1.03025
PM7_Electrophilicity_ev	2.6358797621936425
OPENEYE_Name	(1~{S},2~{S})-~{N}-[(~{E},1~{S})-1-isopropyl-3-phenyl-allyl]-1-phenacyl-piperidine-2-carboxamide
SMILES	c1ccc(cc1)C=CC(C(C)C)NC(=O)C2CCCCN2CC(=O)c3ccccc3
Canonical_SMILES	CC([C@H](NC(=O)[C@@H]1CCCCN1CC(=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)/f/h27H
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)/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:62cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:3.5504,8.7846,0;-2.6071,6.2656,0;4.1924,8.0179,0;2.5644,8.6177,0;-2.61,5.2656,0;-1.7425,6.7681,0;3.8449,7.0746,0;2.2169,7.6745,0;-1.7395,4.763,0;-.872,6.2655,0;2.8554,6.8982,0;-.866,5.2604,0;2.5096,5.9598,0;3.1494,5.1912,0;0,4.7604,0;1.4725,3.1448,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.3963,2.9689,0;4.6804,3.5615,0;0,3.7604,0;2.8037,4.2529,0;3.742,3.9072,0;0,2.0104,0;2.458,3.3146,0;.866,5.2604,0;.8327,3.9134,0;3.7232,9.2538,0;-3.0401,6.5156,0;4.685,8.1035,0;2.245,9.0024,0;-3.0434,5.0162,0;-1.7432,7.2681,0;4.1659,6.6913,0;1.7239,7.591,0;-1.7409,4.263,0;-.4397,6.5168,0;2.0169,5.8749,0;3.6422,5.2761,0;.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;2.9272,3.1417,0;3.8655,2.796,0;3.2235,2.4997,0;4.5075,3.0923,0;4.8532,4.0307,0;5.1495,3.3886,0;-.5,3.7604,0;.5,3.7604,0;2.3345,4.4258,0;3.9149,4.3764,0;2.7779,2.9303,0;
Duplicates	CHEMBL103402_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103402_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103402_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103402_p0.sdf