CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198055_p7 (2540962)

Formula C₃₅H₃₄N₃O₂

MW 528.67

InChIKey CKZACSZJCXUECU-CKUOTRESNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 74

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 78

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 6.9

logP 5.33638

PSA 70.58

MR 161.56

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 205.95601

PM7_Total_Energy_ev -5898.43409

PM7_Electronic_Energy_ev -63122.45603

PM7_Dipole_Debye 18.53419

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.009

PM7_LUMO_Energy_ev -3.683

PM7_COSMO_Area_square_ang 527.29

PM7_COSMO_Volue_cubic_ang 656.17

PM7_Electron_Affinity_ev 3.683

PM7_Ionization_Energy_ev 11.009

PM7_Energy_Gap_ev 7.326

PM7_Global_Hardness_ev 3.663

PM7_Global_Softness_ev 0.273000273000273

PM7_Chemical_Potential_ev -7.346

PM7_Electronigativity_ev 7.346

PM7_Back_Donation_Energy_ev -0.91575

PM7_Electrophilicity_ev 7.3660546000546

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

SMILES C(#N)c1ccc(cc1)c2ccc(c(n2)OC)C(c3ccccc3)C(c4cccc5c4cccc5)(CC[NH+](C)C)O

Canonical_SMILES N#Cc1ccc(cc1)c1ccc(c(n1)OC)[C@H]([C@](c1cccc2c1cccc2)(CC[NH+](C)C)O)c1ccccc1

InChI 1/C35H33N3O2/c1-38(2)23-22-35(39,31-15-9-13-26-10-7-8-14-29(26)31)33(28-11-5-4-6-12-28)30-20-21-32(37-34(30)40-3)27-18-16-25(24-36)17-19-27/h4-21,33,39H,22-23H2,1-3H3/p+1/fC35H34N3O2/h38H/q+1

InChI_3D 1S/C35H33N3O2/c1-38(2)23-22-35(39,31-15-9-13-26-10-7-8-14-29(26)31)33(28-11-5-4-6-12-28)30-20-21-32(37-34(30)40-3)27-18-16-25(24-36)17-19-27/h4-21,33,39H,22-23H2,1-3H3/p+1/t33-,35-/m1/s1

AuxInfo 1/1/N:29,30,31,2,5,6,3,4,7,10,15,16,12,11,17,8,9,13,14,18,19,32,33,1,20,21,23,24,22,26,25,27,34,28,35,36,37,38,39,40/E:(1,2)(5,6)(11,12)(16,17)(18,19)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d2;s2;;;;s3;s4;d7;d8;s9;s5;d6;s7;;d18;s1s8d9;d10s12;d11s21;s13d14;d15s16;d17s22;s18;s19s23;d26;;;;;s32;s24s26;s25s32s34;t1;d27s28;s29s30s33;s35;s28s31;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s39;s38;/rC:-4.3465,3.4976,0;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;-2.6159,3.5053,0;-3.479,2.0002,0;2.869,-5.0022,0;3.8726,-3.2591,0;1.3641,-4.137,0;-1.7439,3.0052,0;-2.607,1.5001,0;4.2641,1.139,0;2.7628,2.0087,0;1.3622,-2.3972,0;;-.8675,.4975,0;-3.479,3.0002,0;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;-5.214,3.9951,0;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;-2.6181,4.0053,0;-3.9116,1.7495,0;2.6197,-5.4356,0;4.122,-2.8258,0;1.1147,-4.5703,0;-1.3124,3.2578,0;-2.607,1.0001,0;4.5148,.7064,0;2.2628,2.0109,0;1.1118,-1.9644,0;0,-.5,0;-1.3001,.2469,0;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 CHEMBL5198055_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198055_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198055_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198055_p7.sdf

Formula	C₃₅H₃₄N₃O₂
MW	528.67
InChIKey	CKZACSZJCXUECU-CKUOTRESNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	74
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	78
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	6.9
logP	5.33638
PSA	70.58
MR	161.56
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	205.95601
PM7_Total_Energy_ev	-5898.43409
PM7_Electronic_Energy_ev	-63122.45603
PM7_Dipole_Debye	18.53419
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.009
PM7_LUMO_Energy_ev	-3.683
PM7_COSMO_Area_square_ang	527.29
PM7_COSMO_Volue_cubic_ang	656.17
PM7_Electron_Affinity_ev	3.683
PM7_Ionization_Energy_ev	11.009
PM7_Energy_Gap_ev	7.326
PM7_Global_Hardness_ev	3.663
PM7_Global_Softness_ev	0.273000273000273
PM7_Chemical_Potential_ev	-7.346
PM7_Electronigativity_ev	7.346
PM7_Back_Donation_Energy_ev	-0.91575
PM7_Electrophilicity_ev	7.3660546000546
OPENEYE_Name	[(3~{S},4~{R})-4-[6-(4-cyanophenyl)-2-methoxy-3-pyridyl]-3-hydroxy-3-(1-naphthyl)-4-phenyl-butyl]-dimethyl-ammonium
SMILES	C(#N)c1ccc(cc1)c2ccc(c(n2)OC)C(c3ccccc3)C(c4cccc5c4cccc5)(CC[NH+](C)C)O
Canonical_SMILES	N#Cc1ccc(cc1)c1ccc(c(n1)OC)[C@H]([C@](c1cccc2c1cccc2)(CC[NH+](C)C)O)c1ccccc1
InChI	1/C35H33N3O2/c1-38(2)23-22-35(39,31-15-9-13-26-10-7-8-14-29(26)31)33(28-11-5-4-6-12-28)30-20-21-32(37-34(30)40-3)27-18-16-25(24-36)17-19-27/h4-21,33,39H,22-23H2,1-3H3/p+1/fC35H34N3O2/h38H/q+1
InChI_3D	1S/C35H33N3O2/c1-38(2)23-22-35(39,31-15-9-13-26-10-7-8-14-29(26)31)33(28-11-5-4-6-12-28)30-20-21-32(37-34(30)40-3)27-18-16-25(24-36)17-19-27/h4-21,33,39H,22-23H2,1-3H3/p+1/t33-,35-/m1/s1
AuxInfo	1/1/N:29,30,31,2,5,6,3,4,7,10,15,16,12,11,17,8,9,13,14,18,19,32,33,1,20,21,23,24,22,26,25,27,34,28,35,36,37,38,39,40/E:(1,2)(5,6)(11,12)(16,17)(18,19)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d2;s2;;;;s3;s4;d7;d8;s9;s5;d6;s7;;d18;s1s8d9;d10s12;d11s21;s13d14;d15s16;d17s22;s18;s19s23;d26;;;;;s32;s24s26;s25s32s34;t1;d27s28;s29s30s33;s35;s28s31;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s39;s38;/rC:-4.3465,3.4976,0;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;-2.6159,3.5053,0;-3.479,2.0002,0;2.869,-5.0022,0;3.8726,-3.2591,0;1.3641,-4.137,0;-1.7439,3.0052,0;-2.607,1.5001,0;4.2641,1.139,0;2.7628,2.0087,0;1.3622,-2.3972,0;;-.8675,.4975,0;-3.479,3.0002,0;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;-5.214,3.9951,0;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;-2.6181,4.0053,0;-3.9116,1.7495,0;2.6197,-5.4356,0;4.122,-2.8258,0;1.1147,-4.5703,0;-1.3124,3.2578,0;-2.607,1.0001,0;4.5148,.7064,0;2.2628,2.0109,0;1.1118,-1.9644,0;0,-.5,0;-1.3001,.2469,0;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	CHEMBL5198055_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198055_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198055_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198055_p7.sdf