CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108845_p7 (9470)

Formula C₂₉H₃₉N₂O₂

MW 447.64

InChIKey PGHGXGPMAYCWGK-FRDADLCGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.4

logP 5.5454

PSA 41.82

MR 144.522

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.6188

PM7_Total_Energy_ev -5046.36503

PM7_Electronic_Energy_ev -49400.63605

PM7_Dipole_Debye 7.43297

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.586

PM7_LUMO_Energy_ev -3.525

PM7_COSMO_Area_square_ang 478.86

PM7_COSMO_Volue_cubic_ang 593.34

PM7_Electron_Affinity_ev 3.525

PM7_Ionization_Energy_ev 11.586

PM7_Energy_Gap_ev 8.061

PM7_Global_Hardness_ev 4.0305

PM7_Global_Softness_ev 0.24810817516437167

PM7_Chemical_Potential_ev -7.5555

PM7_Electronigativity_ev 7.5555

PM7_Back_Donation_Energy_ev -1.007625

PM7_Electrophilicity_ev 7.081699572013398

OPENEYE_Name 1-[4-[[1-[1-(2,6-dimethylbenzoyl)-4-methyl-4-piperidyl]piperidin-1-ium-4-yl]methyl]phenyl]ethanone

SMILES c1cc(c(c(c1)C)C(=O)N2CCC(CC2)(C)[NH+]3CCC(CC3)Cc4ccc(cc4)C(=O)C)C

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

InChI 1/C29H38N2O2/c1-21-6-5-7-22(2)27(21)28(33)30-18-14-29(4,15-19-30)31-16-12-25(13-17-31)20-24-8-10-26(11-9-24)23(3)32/h5-11,25H,12-20H2,1-4H3/p+1/fC29H39N2O2/h31H/q+1

InChI_3D 1S/C29H38N2O2/c1-21-6-5-7-22(2)27(21)28(33)30-18-14-29(4,15-19-30)31-16-12-25(13-17-31)20-24-8-10-26(11-9-24)23(3)32/h5-11,25H,12-20H2,1-4H3/p+1

AuxInfo 1/1/N:25,26,27,28,1,4,5,6,7,2,3,15,16,17,18,19,20,21,22,29,11,12,13,10,23,8,9,14,24,30,31,32,33/E:(1,2)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(21,22)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;s2d3;;s6d7;s4d9;d5s9;s8;s9;;;;;s15;s16;s17;s18;s15s16;s17s18;s11;s12;s13;s24;s10s23;s14s21s22;s19s20s24;d13;d14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s31;/rC:-7.2355,1.1133,0;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;3.0564,-3.6496,0;-5.955,2.6563,0;1.7656,-2.1083,0;-5.6074,1.7131,0;-6.9445,2.8328,0;3.6984,-4.4163,0;-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;3.3555,-5.3557,0;.388,4.2238,0;1.1236,-1.3417,0;-3.1077,3.6959,0;0,2.0104,0;4.6834,-4.2436,0;-5.1744,4.9374,0;-7.5548,.7285,0;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;2.8858,-5.1842,0;3.8252,-5.5271,0;3.184,-5.8253,0;.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 CHEMBL108845_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108845_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108845_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108845_p7.sdf

Formula	C₂₉H₃₉N₂O₂
MW	447.64
InChIKey	PGHGXGPMAYCWGK-FRDADLCGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.4
logP	5.5454
PSA	41.82
MR	144.522
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.6188
PM7_Total_Energy_ev	-5046.36503
PM7_Electronic_Energy_ev	-49400.63605
PM7_Dipole_Debye	7.43297
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.586
PM7_LUMO_Energy_ev	-3.525
PM7_COSMO_Area_square_ang	478.86
PM7_COSMO_Volue_cubic_ang	593.34
PM7_Electron_Affinity_ev	3.525
PM7_Ionization_Energy_ev	11.586
PM7_Energy_Gap_ev	8.061
PM7_Global_Hardness_ev	4.0305
PM7_Global_Softness_ev	0.24810817516437167
PM7_Chemical_Potential_ev	-7.5555
PM7_Electronigativity_ev	7.5555
PM7_Back_Donation_Energy_ev	-1.007625
PM7_Electrophilicity_ev	7.081699572013398
OPENEYE_Name	1-[4-[[1-[1-(2,6-dimethylbenzoyl)-4-methyl-4-piperidyl]piperidin-1-ium-4-yl]methyl]phenyl]ethanone
SMILES	c1cc(c(c(c1)C)C(=O)N2CCC(CC2)(C)[NH+]3CCC(CC3)Cc4ccc(cc4)C(=O)C)C
Canonical_SMILES	Cc1cccc(c1C(=O)N1CCC(CC1)(C)[N@@H+]1CC[C@H](CC1)Cc1ccc(cc1)C(=O)C)C
InChI	1/C29H38N2O2/c1-21-6-5-7-22(2)27(21)28(33)30-18-14-29(4,15-19-30)31-16-12-25(13-17-31)20-24-8-10-26(11-9-24)23(3)32/h5-11,25H,12-20H2,1-4H3/p+1/fC29H39N2O2/h31H/q+1
InChI_3D	1S/C29H38N2O2/c1-21-6-5-7-22(2)27(21)28(33)30-18-14-29(4,15-19-30)31-16-12-25(13-17-31)20-24-8-10-26(11-9-24)23(3)32/h5-11,25H,12-20H2,1-4H3/p+1
AuxInfo	1/1/N:25,26,27,28,1,4,5,6,7,2,3,15,16,17,18,19,20,21,22,29,11,12,13,10,23,8,9,14,24,30,31,32,33/E:(1,2)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(21,22)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;s2d3;;s6d7;s4d9;d5s9;s8;s9;;;;;s15;s16;s17;s18;s15s16;s17s18;s11;s12;s13;s24;s10s23;s14s21s22;s19s20s24;d13;d14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s31;/rC:-7.2355,1.1133,0;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;3.0564,-3.6496,0;-5.955,2.6563,0;1.7656,-2.1083,0;-5.6074,1.7131,0;-6.9445,2.8328,0;3.6984,-4.4163,0;-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;3.3555,-5.3557,0;.388,4.2238,0;1.1236,-1.3417,0;-3.1077,3.6959,0;0,2.0104,0;4.6834,-4.2436,0;-5.1744,4.9374,0;-7.5548,.7285,0;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;2.8858,-5.1842,0;3.8252,-5.5271,0;3.184,-5.8253,0;.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	CHEMBL108845_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108845_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108845_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108845_p7.sdf