CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106264_p7 (6584)

Formula C₃₃H₄₁N₂O

MW 481.7

InChIKey PUZLCPWAFDYXST-HLLPOSNCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 77

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 81

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 7.4

logP 7.0098

PSA 24.75

MR 159.763

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 128.1765

PM7_Total_Energy_ev -5269.08821

PM7_Electronic_Energy_ev -53756.59261

PM7_Dipole_Debye 8.76502

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.998

PM7_LUMO_Energy_ev -3.441

PM7_COSMO_Area_square_ang 517.52

PM7_COSMO_Volue_cubic_ang 642.91

PM7_Electron_Affinity_ev 3.441

PM7_Ionization_Energy_ev 10.998

PM7_Energy_Gap_ev 7.557

PM7_Global_Hardness_ev 3.7785

PM7_Global_Softness_ev 0.2646552864893476

PM7_Chemical_Potential_ev -7.2195

PM7_Electronigativity_ev 7.2195

PM7_Back_Donation_Energy_ev -0.944625

PM7_Electrophilicity_ev 6.897072945613338

OPENEYE_Name (2,6-dimethylphenyl)-[4-methyl-4-[4-[(4-phenylphenyl)methyl]piperidin-1-ium-1-yl]-1-piperidyl]methanone

SMILES c1ccc(cc1)c2ccc(cc2)CC3CC[NH+](CC3)C4(CCN(CC4)C(=O)c5c(cccc5C)C)C

Canonical_SMILES Cc1cccc(c1C(=O)N1CCC(CC1)(C)[N@@H+]1CC[C@H](CC1)Cc1ccc(cc1)c1ccccc1)C

InChI 1/C33H40N2O/c1-25-8-7-9-26(2)31(25)32(36)34-22-18-33(3,19-23-34)35-20-16-28(17-21-35)24-27-12-14-30(15-13-27)29-10-5-4-6-11-29/h4-15,28H,16-24H2,1-3H3/p+1/fC33H41N2O/h35H/q+1

InChI_3D 1S/C33H40N2O/c1-25-8-7-9-26(2)31(25)32(36)34-22-18-33(3,19-23-34)35-20-16-28(17-21-35)24-27-12-14-30(15-13-27)29-10-5-4-6-11-29/h4-15,28H,16-24H2,1-3H3/p+1

AuxInfo 1/1/N:30,31,32,1,2,3,4,9,10,5,6,11,12,7,8,20,21,22,23,24,25,26,27,33,17,18,16,28,13,14,15,19,29,34,35,36/E:(1,2)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(25,26)/F:m/E:m/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;;d4;s4;d7;s8;d5s6;s7d8s13;;s11d12;s9d15;d10s15;s15;;;;;s20;s21;s22;s23;s20s21;s22s23;s17;s18;s29;s16s28;s19s26s27;s24s25s29;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s35;/rC:4.9892,-5.9576,0;4.0047,-6.1332,0;5.3349,-5.0192,0;-7.2355,1.1133,0;3.3593,-5.3625,0;4.6895,-4.2486,0;2.0719,-3.8252,0;3.4021,-2.7112,0;-6.2494,.9464,0;-7.583,2.0565,0;1.4265,-3.0545,0;2.7567,-1.9406,0;3.6984,-4.4163,0;3.0564,-3.6496,0;-5.955,2.6563,0;1.7656,-2.1083,0;-5.6074,1.7131,0;-6.9445,2.8328,0;-4.8314,3.998,0;-.8675,.4975,0;.8675,.4975,0;-1.7673,2.5802,0;-1.4678,4.2891,0;-.8675,1.5027,0;.8675,1.5027,0;-2.7574,2.7538,0;-2.4579,4.4627,0;;-1.1275,3.3488,0;-3.8833,1.4136,0;-7.2902,3.7711,0;.388,4.2238,0;1.1236,-1.3417,0;-3.1077,3.6959,0;0,2.0104,0;-5.1744,4.9374,0;5.3102,-6.3409,0;3.8339,-6.6031,0;5.8275,-4.9336,0;-7.5548,.7285,0;2.8671,-5.4503,0;4.8623,-3.7794,0;1.9011,-4.2951,0;3.8947,-2.6256,0;-6.0766,.4772,0;-8.076,2.1399,0;.9343,-3.1423,0;2.9295,-1.4714,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3336,2.3315,0;-1.9374,2.11,0;-1.4678,4.7891,0;-.9753,4.3755,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.7559,2.2538,0;-3.2494,2.6645,0;-2.8901,4.714,0;-2.2864,4.9324,0;-.321,-.3833,0;-3.7977,1.9062,0;-3.9689,.9209,0;-3.3907,1.328,0;-7.7594,3.5983,0;-6.8211,3.944,0;-7.4631,4.2403,0;.638,3.7908,0;.138,4.6568,0;.821,4.4738,0;.7402,-1.6627,0;1.5069,-1.0206,0;.3221,2.3928,0;

Duplicates CHEMBL106264_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106264_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106264_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106264_p7.sdf

Formula	C₃₃H₄₁N₂O
MW	481.7
InChIKey	PUZLCPWAFDYXST-HLLPOSNCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	77
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	81
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	7.4
logP	7.0098
PSA	24.75
MR	159.763
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	128.1765
PM7_Total_Energy_ev	-5269.08821
PM7_Electronic_Energy_ev	-53756.59261
PM7_Dipole_Debye	8.76502
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.998
PM7_LUMO_Energy_ev	-3.441
PM7_COSMO_Area_square_ang	517.52
PM7_COSMO_Volue_cubic_ang	642.91
PM7_Electron_Affinity_ev	3.441
PM7_Ionization_Energy_ev	10.998
PM7_Energy_Gap_ev	7.557
PM7_Global_Hardness_ev	3.7785
PM7_Global_Softness_ev	0.2646552864893476
PM7_Chemical_Potential_ev	-7.2195
PM7_Electronigativity_ev	7.2195
PM7_Back_Donation_Energy_ev	-0.944625
PM7_Electrophilicity_ev	6.897072945613338
OPENEYE_Name	(2,6-dimethylphenyl)-[4-methyl-4-[4-[(4-phenylphenyl)methyl]piperidin-1-ium-1-yl]-1-piperidyl]methanone
SMILES	c1ccc(cc1)c2ccc(cc2)CC3CC[NH+](CC3)C4(CCN(CC4)C(=O)c5c(cccc5C)C)C
Canonical_SMILES	Cc1cccc(c1C(=O)N1CCC(CC1)(C)[N@@H+]1CC[C@H](CC1)Cc1ccc(cc1)c1ccccc1)C
InChI	1/C33H40N2O/c1-25-8-7-9-26(2)31(25)32(36)34-22-18-33(3,19-23-34)35-20-16-28(17-21-35)24-27-12-14-30(15-13-27)29-10-5-4-6-11-29/h4-15,28H,16-24H2,1-3H3/p+1/fC33H41N2O/h35H/q+1
InChI_3D	1S/C33H40N2O/c1-25-8-7-9-26(2)31(25)32(36)34-22-18-33(3,19-23-34)35-20-16-28(17-21-35)24-27-12-14-30(15-13-27)29-10-5-4-6-11-29/h4-15,28H,16-24H2,1-3H3/p+1
AuxInfo	1/1/N:30,31,32,1,2,3,4,9,10,5,6,11,12,7,8,20,21,22,23,24,25,26,27,33,17,18,16,28,13,14,15,19,29,34,35,36/E:(1,2)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(25,26)/F:m/E:m/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;;d4;s4;d7;s8;d5s6;s7d8s13;;s11d12;s9d15;d10s15;s15;;;;;s20;s21;s22;s23;s20s21;s22s23;s17;s18;s29;s16s28;s19s26s27;s24s25s29;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s35;/rC:4.9892,-5.9576,0;4.0047,-6.1332,0;5.3349,-5.0192,0;-7.2355,1.1133,0;3.3593,-5.3625,0;4.6895,-4.2486,0;2.0719,-3.8252,0;3.4021,-2.7112,0;-6.2494,.9464,0;-7.583,2.0565,0;1.4265,-3.0545,0;2.7567,-1.9406,0;3.6984,-4.4163,0;3.0564,-3.6496,0;-5.955,2.6563,0;1.7656,-2.1083,0;-5.6074,1.7131,0;-6.9445,2.8328,0;-4.8314,3.998,0;-.8675,.4975,0;.8675,.4975,0;-1.7673,2.5802,0;-1.4678,4.2891,0;-.8675,1.5027,0;.8675,1.5027,0;-2.7574,2.7538,0;-2.4579,4.4627,0;;-1.1275,3.3488,0;-3.8833,1.4136,0;-7.2902,3.7711,0;.388,4.2238,0;1.1236,-1.3417,0;-3.1077,3.6959,0;0,2.0104,0;-5.1744,4.9374,0;5.3102,-6.3409,0;3.8339,-6.6031,0;5.8275,-4.9336,0;-7.5548,.7285,0;2.8671,-5.4503,0;4.8623,-3.7794,0;1.9011,-4.2951,0;3.8947,-2.6256,0;-6.0766,.4772,0;-8.076,2.1399,0;.9343,-3.1423,0;2.9295,-1.4714,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3336,2.3315,0;-1.9374,2.11,0;-1.4678,4.7891,0;-.9753,4.3755,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.7559,2.2538,0;-3.2494,2.6645,0;-2.8901,4.714,0;-2.2864,4.9324,0;-.321,-.3833,0;-3.7977,1.9062,0;-3.9689,.9209,0;-3.3907,1.328,0;-7.7594,3.5983,0;-6.8211,3.944,0;-7.4631,4.2403,0;.638,3.7908,0;.138,4.6568,0;.821,4.4738,0;.7402,-1.6627,0;1.5069,-1.0206,0;.3221,2.3928,0;
Duplicates	CHEMBL106264_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106264_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106264_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106264_p7.sdf