CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105201_p7 (5395)

Formula C₃₅H₃₆N₃O

MW 514.69

InChIKey LEKNVQXTSOHTEK-ZYJPYHQQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 75

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 80

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 6.97

logP 5.9222

PSA 49.81

MR 165.948

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 199.64513

PM7_Total_Energy_ev -5631.97925

PM7_Electronic_Energy_ev -58927.91481

PM7_Dipole_Debye 13.04725

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.498

PM7_LUMO_Energy_ev -4.538

PM7_COSMO_Area_square_ang 522.08

PM7_COSMO_Volue_cubic_ang 658.66

PM7_Electron_Affinity_ev 4.538

PM7_Ionization_Energy_ev 10.498

PM7_Energy_Gap_ev 5.96

PM7_Global_Hardness_ev 2.98

PM7_Global_Softness_ev 0.33557046979865773

PM7_Chemical_Potential_ev -7.518

PM7_Electronigativity_ev 7.518

PM7_Back_Donation_Energy_ev -0.745

PM7_Electrophilicity_ev 9.483275838926174

OPENEYE_Name [(2~{R},4~{S})-1-(3,5-dimethylbenzoyl)-2-(2-naphthylmethyl)-4-piperidyl]-(4-quinolylmethyl)ammonium

SMILES c1ccc2cc(ccc2c1)CC3CC(CCN3C(=O)c4cc(cc(c4)C)C)[NH2+]Cc5ccnc6c5cccc6

Canonical_SMILES Cc1cc(C)cc(c1)C(=O)N1CC[C@@H](C[C@H]1Cc1ccc2c(c1)cccc2)[NH2+]Cc1ccnc2c1cccc2

InChI 1/C35H35N3O/c1-24-17-25(2)19-30(18-24)35(39)38-16-14-31(37-23-29-13-15-36-34-10-6-5-9-33(29)34)22-32(38)21-26-11-12-27-7-3-4-8-28(27)20-26/h3-13,15,17-20,31-32,37H,14,16,21-23H2,1-2H3/p+1/fC35H36N3O/h37H/q+1

InChI_3D 1S/C35H35N3O/c1-24-17-25(2)19-30(18-24)35(39)38-16-14-31(37-23-29-13-15-36-34-10-6-5-9-33(29)34)22-32(38)21-26-11-12-27-7-3-4-8-28(27)20-26/h3-13,15,17-20,31-32,37H,14,16,21-23H2,1-2H3/p+1/t31-,32+/m0/s1

AuxInfo 1/1/N:32,33,1,2,3,4,5,6,7,10,9,8,11,27,16,29,15,13,14,12,34,28,35,23,24,21,17,18,22,20,30,31,19,25,26,36,38,37,39/E:(1,2)(18,19)(24,25)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;d8;s4;;;;;;s11;d5s8;d6s12s17;d7;d13s14;s9d12;d11s19;s13d15;d14s15;d10s19;s20;;;s27;s27s28;s28;s23;s24;s21s31;s22;d16s25;s26s29s31;s30s35;d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s28;s28;s29;s29;s30;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s38;s38;/rC:10.0586,-7.2566,0;10.061,-6.2509,0;;0,1.0089,0;9.1896,-7.7524,0;9.1943,-5.7411,0;.8707,-.4993,0;7.4537,-7.7495,0;6.5839,-7.2463,0;.8707,1.5185,0;3.4805,-.0073,0;7.461,-5.7382,0;2.9079,-8.3831,0;4.5336,-8.9896,0;3.1956,-10.0942,0;3.4848,1.0014,0;8.3215,-7.2526,0;8.3252,-6.2469,0;1.7371,0,0;3.8936,-8.2145,0;6.5875,-6.2406,0;2.6039,-.5053,0;2.5557,-9.319,0;4.1878,-9.9334,0;1.7414,1.0089,0;4.5029,-6.574,0;2.2321,-5.1917,0;3.5685,-4.0852,0;2.8732,-5.9659,0;2.583,-4.2552,0;4.2095,-4.8594,0;1.5693,-9.4834,0;4.8245,-10.7046,0;5.0743,-5.3617,0;2.5983,-1.5053,0;2.6125,1.5125,0;3.8651,-5.8037,0;2.5927,-2.5053,0;5.4888,-6.4068,0;10.4907,-7.5083,0;10.4953,-6.0032,0;-.4326,-.2506,0;-.4338,1.2576,0;9.1886,-8.2524,0;9.1955,-5.2411,0;.8712,-.9993,0;7.4526,-8.2495,0;6.1503,-7.4954,0;.8707,2.0185,0;3.9121,-.2597,0;7.4635,-5.2382,0;2.5896,-7.9975,0;5.0264,-8.9053,0;3.0195,-10.5622,0;3.9191,1.2491,0;1.8012,-4.938,0;1.9078,-5.5723,0;4.0029,-3.8376,0;3.3996,-3.6145,0;2.4381,-6.2122,0;3.0393,-6.4375,0;2.0913,-4.1647,0;4.5327,-4.4779,0;1.6514,-9.9766,0;1.4871,-8.9902,0;1.0761,-9.5655,0;4.4389,-11.0229,0;5.21,-10.3863,0;5.1428,-11.0902,0;5.3254,-4.9293,0;4.8231,-5.794,0;3.0983,-1.5081,0;2.0983,-1.5025,0;3.0927,-2.5081,0;2.0928,-2.5025,0;

Duplicates CHEMBL105201_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105201_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105201_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105201_p7.sdf

Formula	C₃₅H₃₆N₃O
MW	514.69
InChIKey	LEKNVQXTSOHTEK-ZYJPYHQQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	75
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	80
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	6.97
logP	5.9222
PSA	49.81
MR	165.948
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	199.64513
PM7_Total_Energy_ev	-5631.97925
PM7_Electronic_Energy_ev	-58927.91481
PM7_Dipole_Debye	13.04725
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.498
PM7_LUMO_Energy_ev	-4.538
PM7_COSMO_Area_square_ang	522.08
PM7_COSMO_Volue_cubic_ang	658.66
PM7_Electron_Affinity_ev	4.538
PM7_Ionization_Energy_ev	10.498
PM7_Energy_Gap_ev	5.96
PM7_Global_Hardness_ev	2.98
PM7_Global_Softness_ev	0.33557046979865773
PM7_Chemical_Potential_ev	-7.518
PM7_Electronigativity_ev	7.518
PM7_Back_Donation_Energy_ev	-0.745
PM7_Electrophilicity_ev	9.483275838926174
OPENEYE_Name	[(2~{R},4~{S})-1-(3,5-dimethylbenzoyl)-2-(2-naphthylmethyl)-4-piperidyl]-(4-quinolylmethyl)ammonium
SMILES	c1ccc2cc(ccc2c1)CC3CC(CCN3C(=O)c4cc(cc(c4)C)C)[NH2+]Cc5ccnc6c5cccc6
Canonical_SMILES	Cc1cc(C)cc(c1)C(=O)N1CC[C@@H](C[C@H]1Cc1ccc2c(c1)cccc2)[NH2+]Cc1ccnc2c1cccc2
InChI	1/C35H35N3O/c1-24-17-25(2)19-30(18-24)35(39)38-16-14-31(37-23-29-13-15-36-34-10-6-5-9-33(29)34)22-32(38)21-26-11-12-27-7-3-4-8-28(27)20-26/h3-13,15,17-20,31-32,37H,14,16,21-23H2,1-2H3/p+1/fC35H36N3O/h37H/q+1
InChI_3D	1S/C35H35N3O/c1-24-17-25(2)19-30(18-24)35(39)38-16-14-31(37-23-29-13-15-36-34-10-6-5-9-33(29)34)22-32(38)21-26-11-12-27-7-3-4-8-28(27)20-26/h3-13,15,17-20,31-32,37H,14,16,21-23H2,1-2H3/p+1/t31-,32+/m0/s1
AuxInfo	1/1/N:32,33,1,2,3,4,5,6,7,10,9,8,11,27,16,29,15,13,14,12,34,28,35,23,24,21,17,18,22,20,30,31,19,25,26,36,38,37,39/E:(1,2)(18,19)(24,25)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;d8;s4;;;;;;s11;d5s8;d6s12s17;d7;d13s14;s9d12;d11s19;s13d15;d14s15;d10s19;s20;;;s27;s27s28;s28;s23;s24;s21s31;s22;d16s25;s26s29s31;s30s35;d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s28;s28;s29;s29;s30;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s38;s38;/rC:10.0586,-7.2566,0;10.061,-6.2509,0;;0,1.0089,0;9.1896,-7.7524,0;9.1943,-5.7411,0;.8707,-.4993,0;7.4537,-7.7495,0;6.5839,-7.2463,0;.8707,1.5185,0;3.4805,-.0073,0;7.461,-5.7382,0;2.9079,-8.3831,0;4.5336,-8.9896,0;3.1956,-10.0942,0;3.4848,1.0014,0;8.3215,-7.2526,0;8.3252,-6.2469,0;1.7371,0,0;3.8936,-8.2145,0;6.5875,-6.2406,0;2.6039,-.5053,0;2.5557,-9.319,0;4.1878,-9.9334,0;1.7414,1.0089,0;4.5029,-6.574,0;2.2321,-5.1917,0;3.5685,-4.0852,0;2.8732,-5.9659,0;2.583,-4.2552,0;4.2095,-4.8594,0;1.5693,-9.4834,0;4.8245,-10.7046,0;5.0743,-5.3617,0;2.5983,-1.5053,0;2.6125,1.5125,0;3.8651,-5.8037,0;2.5927,-2.5053,0;5.4888,-6.4068,0;10.4907,-7.5083,0;10.4953,-6.0032,0;-.4326,-.2506,0;-.4338,1.2576,0;9.1886,-8.2524,0;9.1955,-5.2411,0;.8712,-.9993,0;7.4526,-8.2495,0;6.1503,-7.4954,0;.8707,2.0185,0;3.9121,-.2597,0;7.4635,-5.2382,0;2.5896,-7.9975,0;5.0264,-8.9053,0;3.0195,-10.5622,0;3.9191,1.2491,0;1.8012,-4.938,0;1.9078,-5.5723,0;4.0029,-3.8376,0;3.3996,-3.6145,0;2.4381,-6.2122,0;3.0393,-6.4375,0;2.0913,-4.1647,0;4.5327,-4.4779,0;1.6514,-9.9766,0;1.4871,-8.9902,0;1.0761,-9.5655,0;4.4389,-11.0229,0;5.21,-10.3863,0;5.1428,-11.0902,0;5.3254,-4.9293,0;4.8231,-5.794,0;3.0983,-1.5081,0;2.0983,-1.5025,0;3.0927,-2.5081,0;2.0928,-2.5025,0;
Duplicates	CHEMBL105201_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105201_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105201_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105201_p7.sdf