CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195514_p7 (2538244)

Formula C₃₃H₃₄N₃O₂

MW 504.65

InChIKey IFEQNXCDGCJTLE-UOYPDVITNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 5.95

logP 4.8597

PSA 59.68

MR 154.64

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 183.91025

PM7_Total_Energy_ev -5653.21962

PM7_Electronic_Energy_ev -60191.83358

PM7_Dipole_Debye 17.08086

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.984

PM7_LUMO_Energy_ev -3.65

PM7_COSMO_Area_square_ang 497.88

PM7_COSMO_Volue_cubic_ang 623.31

PM7_Electron_Affinity_ev 3.65

PM7_Ionization_Energy_ev 10.984

PM7_Energy_Gap_ev 7.334

PM7_Global_Hardness_ev 3.667

PM7_Global_Softness_ev 0.2727024815925825

PM7_Chemical_Potential_ev -7.317

PM7_Electronigativity_ev 7.317

PM7_Back_Donation_Energy_ev -0.91675

PM7_Electrophilicity_ev 7.30003940550859

OPENEYE_Name [(3~{S},4~{R})-3-hydroxy-4-[2-methoxy-6-(4-pyridyl)-3-pyridyl]-3-(1-naphthyl)-4-phenyl-butyl]-dimethyl-ammonium

SMILES c1ccc(cc1)C(c2ccc(nc2OC)c3ccncc3)C(c4cccc5c4cccc5)(CC[NH+](C)C)O

Canonical_SMILES COc1nc(ccc1[C@H]([C@](c1cccc2c1cccc2)(CC[NH+](C)C)O)c1ccccc1)c1ccncc1

InChI 1/C33H33N3O2/c1-36(2)23-20-33(37,29-15-9-13-24-10-7-8-14-27(24)29)31(26-11-5-4-6-12-26)28-16-17-30(35-32(28)38-3)25-18-21-34-22-19-25/h4-19,21-22,31,37H,20,23H2,1-3H3/p+1/fC33H34N3O2/h36H/q+1

InChI_3D 1S/C33H33N3O2/c1-36(2)23-20-33(37,29-15-9-13-24-10-7-8-14-27(24)29)31(26-11-5-4-6-12-26)28-16-17-30(35-32(28)38-3)25-18-21-34-22-19-25/h4-19,21-22,31,37H,20,23H2,1-3H3/p+1/t31-,33-/m1/s1

AuxInfo 1/1/N:27,28,29,1,4,5,2,3,6,7,10,11,9,8,12,13,14,15,16,30,17,18,31,19,21,22,20,24,23,25,32,26,33,34,35,36,37,38/E:(1,2)(5,6)(11,12)(18,19)(21,22)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;s4;d5;s6;;d13;;;d15;s16;d7s9;d8s19;s15d16;d10s11;d12s20;s13;s14s21;d24;;;;;s30;s22s24;s23s30s32;s17d18;d25s26;s27s28s31;s33;s26s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s37;s36;/rC:4.2667,2.8742,0;3.8696,-5.0038,0;4.3714,-4.1322,0;4.768,2.0088,0;3.2667,2.8785,0;.8593,-3.2681,0;2.869,-5.0022,0;3.8726,-3.2591,0;1.3641,-4.137,0;4.2641,1.139,0;2.7628,2.0087,0;1.3622,-2.3972,0;;-.8675,.4975,0;-2.5981,1.4951,0;-1.735,3.0002,0;-3.4701,1.9951,0;-2.6071,3.5002,0;2.3641,-4.1371,0;2.867,-3.2661,0;-1.735,2.0001,0;3.259,1.1346,0;2.3699,-2.3952,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.3442,-1.5194,0;6.7083,-2.886,0;2.5995,1.4976,0;4.1124,-1.3822,0;4.9777,-1.8835,0;2.3818,-.3797,0;3.2471,-.881,0;-3.479,3.0002,0;0,2.0104,0;5.843,-2.3847,0;3.7483,-.0157,0;1.735,2.0001,0;4.5173,3.3068,0;4.1195,-5.4368,0;4.8714,-4.133,0;5.268,2.0088,0;3.0179,3.3123,0;.3593,-3.2688,0;2.6197,-5.4356,0;4.122,-2.8258,0;1.1147,-4.5703,0;4.5148,.7064,0;2.2628,2.0109,0;1.1118,-1.9644,0;0,-.5,0;-1.3001,.2469,0;-2.5959,.9951,0;-1.3024,3.2508,0;-3.9016,1.7425,0;-2.6071,4.0002,0;5.9116,-1.2688,0;6.7769,-1.77,0;6.5949,-1.0868,0;6.9589,-2.4533,0;6.4576,-3.3186,0;7.1409,-3.1366,0;2.3483,1.0653,0;2.8508,1.9299,0;3.0318,1.2463,0;4.363,-.9496,0;3.8617,-1.8149,0;5.2283,-1.4508,0;4.727,-2.3161,0;2.1311,-.8123,0;4.2483,-.0164,0;5.5923,-2.8174,0;

Duplicates CHEMBL5195514_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195514_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195514_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195514_p7.sdf

Formula	C₃₃H₃₄N₃O₂
MW	504.65
InChIKey	IFEQNXCDGCJTLE-UOYPDVITNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	5.95
logP	4.8597
PSA	59.68
MR	154.64
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	183.91025
PM7_Total_Energy_ev	-5653.21962
PM7_Electronic_Energy_ev	-60191.83358
PM7_Dipole_Debye	17.08086
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.984
PM7_LUMO_Energy_ev	-3.65
PM7_COSMO_Area_square_ang	497.88
PM7_COSMO_Volue_cubic_ang	623.31
PM7_Electron_Affinity_ev	3.65
PM7_Ionization_Energy_ev	10.984
PM7_Energy_Gap_ev	7.334
PM7_Global_Hardness_ev	3.667
PM7_Global_Softness_ev	0.2727024815925825
PM7_Chemical_Potential_ev	-7.317
PM7_Electronigativity_ev	7.317
PM7_Back_Donation_Energy_ev	-0.91675
PM7_Electrophilicity_ev	7.30003940550859
OPENEYE_Name	[(3~{S},4~{R})-3-hydroxy-4-[2-methoxy-6-(4-pyridyl)-3-pyridyl]-3-(1-naphthyl)-4-phenyl-butyl]-dimethyl-ammonium
SMILES	c1ccc(cc1)C(c2ccc(nc2OC)c3ccncc3)C(c4cccc5c4cccc5)(CC[NH+](C)C)O
Canonical_SMILES	COc1nc(ccc1[C@H]([C@](c1cccc2c1cccc2)(CC[NH+](C)C)O)c1ccccc1)c1ccncc1
InChI	1/C33H33N3O2/c1-36(2)23-20-33(37,29-15-9-13-24-10-7-8-14-27(24)29)31(26-11-5-4-6-12-26)28-16-17-30(35-32(28)38-3)25-18-21-34-22-19-25/h4-19,21-22,31,37H,20,23H2,1-3H3/p+1/fC33H34N3O2/h36H/q+1
InChI_3D	1S/C33H33N3O2/c1-36(2)23-20-33(37,29-15-9-13-24-10-7-8-14-27(24)29)31(26-11-5-4-6-12-26)28-16-17-30(35-32(28)38-3)25-18-21-34-22-19-25/h4-19,21-22,31,37H,20,23H2,1-3H3/p+1/t31-,33-/m1/s1
AuxInfo	1/1/N:27,28,29,1,4,5,2,3,6,7,10,11,9,8,12,13,14,15,16,30,17,18,31,19,21,22,20,24,23,25,32,26,33,34,35,36,37,38/E:(1,2)(5,6)(11,12)(18,19)(21,22)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;s4;d5;s6;;d13;;;d15;s16;d7s9;d8s19;s15d16;d10s11;d12s20;s13;s14s21;d24;;;;;s30;s22s24;s23s30s32;s17d18;d25s26;s27s28s31;s33;s26s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s37;s36;/rC:4.2667,2.8742,0;3.8696,-5.0038,0;4.3714,-4.1322,0;4.768,2.0088,0;3.2667,2.8785,0;.8593,-3.2681,0;2.869,-5.0022,0;3.8726,-3.2591,0;1.3641,-4.137,0;4.2641,1.139,0;2.7628,2.0087,0;1.3622,-2.3972,0;;-.8675,.4975,0;-2.5981,1.4951,0;-1.735,3.0002,0;-3.4701,1.9951,0;-2.6071,3.5002,0;2.3641,-4.1371,0;2.867,-3.2661,0;-1.735,2.0001,0;3.259,1.1346,0;2.3699,-2.3952,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.3442,-1.5194,0;6.7083,-2.886,0;2.5995,1.4976,0;4.1124,-1.3822,0;4.9777,-1.8835,0;2.3818,-.3797,0;3.2471,-.881,0;-3.479,3.0002,0;0,2.0104,0;5.843,-2.3847,0;3.7483,-.0157,0;1.735,2.0001,0;4.5173,3.3068,0;4.1195,-5.4368,0;4.8714,-4.133,0;5.268,2.0088,0;3.0179,3.3123,0;.3593,-3.2688,0;2.6197,-5.4356,0;4.122,-2.8258,0;1.1147,-4.5703,0;4.5148,.7064,0;2.2628,2.0109,0;1.1118,-1.9644,0;0,-.5,0;-1.3001,.2469,0;-2.5959,.9951,0;-1.3024,3.2508,0;-3.9016,1.7425,0;-2.6071,4.0002,0;5.9116,-1.2688,0;6.7769,-1.77,0;6.5949,-1.0868,0;6.9589,-2.4533,0;6.4576,-3.3186,0;7.1409,-3.1366,0;2.3483,1.0653,0;2.8508,1.9299,0;3.0318,1.2463,0;4.363,-.9496,0;3.8617,-1.8149,0;5.2283,-1.4508,0;4.727,-2.3161,0;2.1311,-.8123,0;4.2483,-.0164,0;5.5923,-2.8174,0;
Duplicates	CHEMBL5195514_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195514_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195514_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195514_p7.sdf