CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110270_p7 (11103)

Formula C₂₇H₃₇N₂O

MW 405.6

InChIKey SFQVZFORUREWSK-GPBANTSZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 5

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 5.54

logP 5.3428

PSA 24.75

MR 134.327

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 105.24766

PM7_Total_Energy_ev -4478.28437

PM7_Electronic_Energy_ev -43665.06437

PM7_Dipole_Debye 9.21288

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.555

PM7_LUMO_Energy_ev -3.465

PM7_COSMO_Area_square_ang 438.86

PM7_COSMO_Volue_cubic_ang 546.68

PM7_Electron_Affinity_ev 3.465

PM7_Ionization_Energy_ev 11.555

PM7_Energy_Gap_ev 8.09

PM7_Global_Hardness_ev 4.045

PM7_Global_Softness_ev 0.24721878862793573

PM7_Chemical_Potential_ev -7.51

PM7_Electronigativity_ev 7.51

PM7_Back_Donation_Energy_ev -1.01125

PM7_Electrophilicity_ev 6.9715822002472185

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

SMILES c1ccc(cc1)CC2CC[NH+](CC2)C3(CCN(CC3)C(=O)c4c(cccc4C)C)C

Canonical_SMILES Cc1cccc(c1C(=O)N1CCC(CC1)(C)[N@@H+]1CC[C@H](CC1)Cc1ccccc1)C

InChI 1/C27H36N2O/c1-21-8-7-9-22(2)25(21)26(30)28-18-14-27(3,15-19-28)29-16-12-24(13-17-29)20-23-10-5-4-6-11-23/h4-11,24H,12-20H2,1-3H3/p+1/fC27H37N2O/h29H/q+1

InChI_3D 1S/C27H36N2O/c1-21-8-7-9-22(2)25(21)26(30)28-18-14-27(3,15-19-28)29-16-12-24(13-17-29)20-23-10-5-4-6-11-23/h4-11,24H,12-20H2,1-3H3/p+1

AuxInfo 1/1/N:24,25,26,1,2,3,4,7,8,5,6,14,15,16,17,18,19,20,21,27,11,12,10,22,9,13,23,28,29,30/E:(1,2)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(21,22)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;s9;;;;;s14;s15;s16;s17;s14s15;s16s17;s11;s12;s23;s10s22;s13s20s21;s18s19s23;d13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s29;/rC:3.0564,-3.6496,0;2.0719,-3.8252,0;3.4021,-2.7112,0;-7.2355,1.1133,0;1.4265,-3.0545,0;2.7567,-1.9406,0;-6.2494,.9464,0;-7.583,2.0565,0;-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;3.3774,-4.033,0;1.9011,-4.2951,0;3.8947,-2.6256,0;-7.5548,.7285,0;.9343,-3.1423,0;2.9295,-1.4714,0;-6.0766,.4772,0;-8.076,2.1399,0;-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 CHEMBL110270_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110270_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110270_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110270_p7.sdf

Formula	C₂₇H₃₇N₂O
MW	405.6
InChIKey	SFQVZFORUREWSK-GPBANTSZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	5
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	5.54
logP	5.3428
PSA	24.75
MR	134.327
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	105.24766
PM7_Total_Energy_ev	-4478.28437
PM7_Electronic_Energy_ev	-43665.06437
PM7_Dipole_Debye	9.21288
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.555
PM7_LUMO_Energy_ev	-3.465
PM7_COSMO_Area_square_ang	438.86
PM7_COSMO_Volue_cubic_ang	546.68
PM7_Electron_Affinity_ev	3.465
PM7_Ionization_Energy_ev	11.555
PM7_Energy_Gap_ev	8.09
PM7_Global_Hardness_ev	4.045
PM7_Global_Softness_ev	0.24721878862793573
PM7_Chemical_Potential_ev	-7.51
PM7_Electronigativity_ev	7.51
PM7_Back_Donation_Energy_ev	-1.01125
PM7_Electrophilicity_ev	6.9715822002472185
OPENEYE_Name	[4-(4-benzylpiperidin-1-ium-1-yl)-4-methyl-1-piperidyl]-(2,6-dimethylphenyl)methanone
SMILES	c1ccc(cc1)CC2CC[NH+](CC2)C3(CCN(CC3)C(=O)c4c(cccc4C)C)C
Canonical_SMILES	Cc1cccc(c1C(=O)N1CCC(CC1)(C)[N@@H+]1CC[C@H](CC1)Cc1ccccc1)C
InChI	1/C27H36N2O/c1-21-8-7-9-22(2)25(21)26(30)28-18-14-27(3,15-19-28)29-16-12-24(13-17-29)20-23-10-5-4-6-11-23/h4-11,24H,12-20H2,1-3H3/p+1/fC27H37N2O/h29H/q+1
InChI_3D	1S/C27H36N2O/c1-21-8-7-9-22(2)25(21)26(30)28-18-14-27(3,15-19-28)29-16-12-24(13-17-29)20-23-10-5-4-6-11-23/h4-11,24H,12-20H2,1-3H3/p+1
AuxInfo	1/1/N:24,25,26,1,2,3,4,7,8,5,6,14,15,16,17,18,19,20,21,27,11,12,10,22,9,13,23,28,29,30/E:(1,2)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(21,22)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;s9;;;;;s14;s15;s16;s17;s14s15;s16s17;s11;s12;s23;s10s22;s13s20s21;s18s19s23;d13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s29;/rC:3.0564,-3.6496,0;2.0719,-3.8252,0;3.4021,-2.7112,0;-7.2355,1.1133,0;1.4265,-3.0545,0;2.7567,-1.9406,0;-6.2494,.9464,0;-7.583,2.0565,0;-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;3.3774,-4.033,0;1.9011,-4.2951,0;3.8947,-2.6256,0;-7.5548,.7285,0;.9343,-3.1423,0;2.9295,-1.4714,0;-6.0766,.4772,0;-8.076,2.1399,0;-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	CHEMBL110270_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110270_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110270_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110270_p7.sdf