CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110786_p7 (11673)

Formula C₂₈H₃₉N₂O

MW 419.63

InChIKey KXMNHKYDYLLZNM-NIEXXFLZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 73

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 5.84

logP 5.6512

PSA 24.75

MR 139.293

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.19873

PM7_Total_Energy_ev -4628.45541

PM7_Electronic_Energy_ev -45657.82257

PM7_Dipole_Debye 9.16072

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.442

PM7_LUMO_Energy_ev -3.432

PM7_COSMO_Area_square_ang 457.3

PM7_COSMO_Volue_cubic_ang 566.49

PM7_Electron_Affinity_ev 3.432

PM7_Ionization_Energy_ev 11.442

PM7_Energy_Gap_ev 8.01

PM7_Global_Hardness_ev 4.005

PM7_Global_Softness_ev 0.24968789013732834

PM7_Chemical_Potential_ev -7.437

PM7_Electronigativity_ev 7.437

PM7_Back_Donation_Energy_ev -1.00125

PM7_Electrophilicity_ev 6.90498988764045

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

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

Canonical_SMILES Cc1ccc(cc1)C[C@@H]1CC[N@H+](CC1)C1(C)CCN(CC1)C(=O)c1c(C)cccc1C

InChI 1/C28H38N2O/c1-21-8-10-24(11-9-21)20-25-12-16-30(17-13-25)28(4)14-18-29(19-15-28)27(31)26-22(2)6-5-7-23(26)3/h5-11,25H,12-20H2,1-4H3/p+1/fC28H39N2O/h30H/q+1

InChI_3D 1S/C28H38N2O/c1-21-8-10-24(11-9-21)20-25-12-16-30(17-13-25)28(4)14-18-29(19-15-28)27(31)26-22(2)6-5-7-23(26)3/h5-11,25H,12-20H2,1-4H3/p+1

AuxInfo 1/1/N:24,25,26,27,1,2,3,4,5,6,7,14,15,16,17,18,19,20,21,28,9,11,12,10,22,8,13,23,29,30,31/E:(2,3)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(22,23)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;s4d5;s6d7;s2d8;d3s8;s8;;;;;s14;s15;s16;s17;s14s15;s16s17;s9;s11;s12;s23;s10s22;s13s20s21;s18s19s23;d13;s1;s2;s3;s4;s5;s6;s7;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;s27;s28;s28;s30;/rC:-7.2355,1.1133,0;-6.2494,.9464,0;-7.583,2.0565,0;-3.4021,-2.7112,0;-2.0719,-3.8252,0;-2.7567,-1.9406,0;-1.4265,-3.0545,0;-5.955,2.6563,0;-3.0564,-3.6496,0;-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;-3.6984,-4.4163,0;-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;-7.5548,.7285,0;-6.0766,.4772,0;-8.076,2.1399,0;-3.8947,-2.6256,0;-1.9011,-4.2951,0;-2.9295,-1.4714,0;-.9343,-3.1423,0;-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;-3.3151,-4.7373,0;-4.0818,-4.0953,0;-4.0195,-4.7996,0;-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;-1.5069,-1.0206,0;-.7402,-1.6627,0;.3221,2.3928,0;

Duplicates CHEMBL110786_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110786_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110786_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110786_p7.sdf

Formula	C₂₈H₃₉N₂O
MW	419.63
InChIKey	KXMNHKYDYLLZNM-NIEXXFLZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	73
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	5.84
logP	5.6512
PSA	24.75
MR	139.293
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.19873
PM7_Total_Energy_ev	-4628.45541
PM7_Electronic_Energy_ev	-45657.82257
PM7_Dipole_Debye	9.16072
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.442
PM7_LUMO_Energy_ev	-3.432
PM7_COSMO_Area_square_ang	457.3
PM7_COSMO_Volue_cubic_ang	566.49
PM7_Electron_Affinity_ev	3.432
PM7_Ionization_Energy_ev	11.442
PM7_Energy_Gap_ev	8.01
PM7_Global_Hardness_ev	4.005
PM7_Global_Softness_ev	0.24968789013732834
PM7_Chemical_Potential_ev	-7.437
PM7_Electronigativity_ev	7.437
PM7_Back_Donation_Energy_ev	-1.00125
PM7_Electrophilicity_ev	6.90498988764045
OPENEYE_Name	(2,6-dimethylphenyl)-[4-methyl-4-[4-(p-tolylmethyl)piperidin-1-ium-1-yl]-1-piperidyl]methanone
SMILES	c1cc(c(c(c1)C)C(=O)N2CCC(CC2)(C)[NH+]3CCC(CC3)Cc4ccc(cc4)C)C
Canonical_SMILES	Cc1ccc(cc1)C[C@@H]1CC[N@H+](CC1)C1(C)CCN(CC1)C(=O)c1c(C)cccc1C
InChI	1/C28H38N2O/c1-21-8-10-24(11-9-21)20-25-12-16-30(17-13-25)28(4)14-18-29(19-15-28)27(31)26-22(2)6-5-7-23(26)3/h5-11,25H,12-20H2,1-4H3/p+1/fC28H39N2O/h30H/q+1
InChI_3D	1S/C28H38N2O/c1-21-8-10-24(11-9-21)20-25-12-16-30(17-13-25)28(4)14-18-29(19-15-28)27(31)26-22(2)6-5-7-23(26)3/h5-11,25H,12-20H2,1-4H3/p+1
AuxInfo	1/1/N:24,25,26,27,1,2,3,4,5,6,7,14,15,16,17,18,19,20,21,28,9,11,12,10,22,8,13,23,29,30,31/E:(2,3)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(22,23)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;s4d5;s6d7;s2d8;d3s8;s8;;;;;s14;s15;s16;s17;s14s15;s16s17;s9;s11;s12;s23;s10s22;s13s20s21;s18s19s23;d13;s1;s2;s3;s4;s5;s6;s7;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;s27;s28;s28;s30;/rC:-7.2355,1.1133,0;-6.2494,.9464,0;-7.583,2.0565,0;-3.4021,-2.7112,0;-2.0719,-3.8252,0;-2.7567,-1.9406,0;-1.4265,-3.0545,0;-5.955,2.6563,0;-3.0564,-3.6496,0;-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;-3.6984,-4.4163,0;-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;-7.5548,.7285,0;-6.0766,.4772,0;-8.076,2.1399,0;-3.8947,-2.6256,0;-1.9011,-4.2951,0;-2.9295,-1.4714,0;-.9343,-3.1423,0;-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;-3.3151,-4.7373,0;-4.0818,-4.0953,0;-4.0195,-4.7996,0;-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;-1.5069,-1.0206,0;-.7402,-1.6627,0;.3221,2.3928,0;
Duplicates	CHEMBL110786_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110786_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110786_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110786_p7.sdf