CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198055_p0 (2540961)

Formula C₃₅H₃₃N₃O₂

MW 527.66

InChIKey CKZACSZJCXUECU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.9

logP 6.75348

PSA 69.38

MR 160.302

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.75225

PM7_Total_Energy_ev -5891.11184

PM7_Electronic_Energy_ev -62540.3924

PM7_Dipole_Debye 3.61975

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.556

PM7_LUMO_Energy_ev -1.283

PM7_COSMO_Area_square_ang 527.34

PM7_COSMO_Volue_cubic_ang 660.72

PM7_Electron_Affinity_ev 1.283

PM7_Ionization_Energy_ev 8.556

PM7_Energy_Gap_ev 7.273

PM7_Global_Hardness_ev 3.6365

PM7_Global_Softness_ev 0.27498968788670425

PM7_Chemical_Potential_ev -4.9195

PM7_Electronigativity_ev 4.9195

PM7_Back_Donation_Energy_ev -0.909125

PM7_Electrophilicity_ev 3.3275787501718685

OPENEYE_Name 4-[5-[(1~{R},2~{S})-4-(dimethylamino)-2-hydroxy-2-(1-naphthyl)-1-phenyl-butyl]-6-methoxy-2-pyridyl]benzonitrile

SMILES C(#N)c1ccc(cc1)c2ccc(c(n2)OC)C(c3ccccc3)C(c4cccc5c4cccc5)(CCN(C)C)O

Canonical_SMILES N#Cc1ccc(cc1)c1ccc(c(n1)OC)[C@H]([C@](c1cccc2c1cccc2)(CCN(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

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/t33-,35-/m1/s1

AuxInfo 1/0/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)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-4.3465,3.4976,0;4.2667,2.8742,0;7.3699,-.2585,0;6.4983,.2433,0;4.768,2.0088,0;3.2667,2.8785,0;5.6343,-3.2687,0;-2.6159,3.5053,0;-3.479,2.0002,0;7.3683,-1.259,0;5.6252,-.2555,0;6.5031,-2.7639,0;-1.7439,3.0052,0;-2.607,1.5001,0;4.2641,1.139,0;2.7628,2.0087,0;4.7633,-2.7658,0;;-.8675,.4975,0;-3.479,3.0002,0;6.5032,-1.7639,0;5.6323,-1.261,0;-1.735,2.0001,0;3.259,1.1346,0;4.7613,-1.7581,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.7433,-3.4754,0;2.2421,-4.3436,0;2.5995,1.4976,0;2.7458,-1.7463,0;2.2446,-2.6116,0;2.3818,-.3797,0;3.2471,-.881,0;-5.214,3.9951,0;0,2.0104,0;1.7433,-3.4769,0;3.7483,-.0157,0;1.735,2.0001,0;4.5173,3.3068,0;7.803,-.0085,0;6.4992,.7433,0;5.268,2.0088,0;3.0179,3.3123,0;5.6349,-3.7687,0;-2.6181,4.0053,0;-3.9116,1.7495,0;7.8017,-1.5083,0;5.1919,-.006,0;6.9365,-3.0133,0;-1.3124,3.2578,0;-2.607,1.0001,0;4.5148,.7064,0;2.2628,2.0109,0;4.3306,-3.0162,0;0,-.5,0;-1.3001,.2469,0;.7426,-3.9754,0;.744,-2.9754,0;.2433,-3.4747,0;1.8087,-4.593,0;2.4914,-4.777,0;2.6754,-4.0942,0;2.3483,1.0653,0;2.8508,1.9299,0;3.0318,1.2463,0;2.3132,-1.4956,0;3.1785,-1.9969,0;1.8119,-2.3609,0;2.6772,-2.8622,0;2.1311,-.8123,0;4.2483,-.0164,0;

Duplicates CHEMBL5198055_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198055_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198055_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198055_p0.sdf

Formula	C₃₅H₃₃N₃O₂
MW	527.66
InChIKey	CKZACSZJCXUECU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.9
logP	6.75348
PSA	69.38
MR	160.302
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.75225
PM7_Total_Energy_ev	-5891.11184
PM7_Electronic_Energy_ev	-62540.3924
PM7_Dipole_Debye	3.61975
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.556
PM7_LUMO_Energy_ev	-1.283
PM7_COSMO_Area_square_ang	527.34
PM7_COSMO_Volue_cubic_ang	660.72
PM7_Electron_Affinity_ev	1.283
PM7_Ionization_Energy_ev	8.556
PM7_Energy_Gap_ev	7.273
PM7_Global_Hardness_ev	3.6365
PM7_Global_Softness_ev	0.27498968788670425
PM7_Chemical_Potential_ev	-4.9195
PM7_Electronigativity_ev	4.9195
PM7_Back_Donation_Energy_ev	-0.909125
PM7_Electrophilicity_ev	3.3275787501718685
OPENEYE_Name	4-[5-[(1~{R},2~{S})-4-(dimethylamino)-2-hydroxy-2-(1-naphthyl)-1-phenyl-butyl]-6-methoxy-2-pyridyl]benzonitrile
SMILES	C(#N)c1ccc(cc1)c2ccc(c(n2)OC)C(c3ccccc3)C(c4cccc5c4cccc5)(CCN(C)C)O
Canonical_SMILES	N#Cc1ccc(cc1)c1ccc(c(n1)OC)[C@H]([C@](c1cccc2c1cccc2)(CCN(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
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/t33-,35-/m1/s1
AuxInfo	1/0/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)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-4.3465,3.4976,0;4.2667,2.8742,0;7.3699,-.2585,0;6.4983,.2433,0;4.768,2.0088,0;3.2667,2.8785,0;5.6343,-3.2687,0;-2.6159,3.5053,0;-3.479,2.0002,0;7.3683,-1.259,0;5.6252,-.2555,0;6.5031,-2.7639,0;-1.7439,3.0052,0;-2.607,1.5001,0;4.2641,1.139,0;2.7628,2.0087,0;4.7633,-2.7658,0;;-.8675,.4975,0;-3.479,3.0002,0;6.5032,-1.7639,0;5.6323,-1.261,0;-1.735,2.0001,0;3.259,1.1346,0;4.7613,-1.7581,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.7433,-3.4754,0;2.2421,-4.3436,0;2.5995,1.4976,0;2.7458,-1.7463,0;2.2446,-2.6116,0;2.3818,-.3797,0;3.2471,-.881,0;-5.214,3.9951,0;0,2.0104,0;1.7433,-3.4769,0;3.7483,-.0157,0;1.735,2.0001,0;4.5173,3.3068,0;7.803,-.0085,0;6.4992,.7433,0;5.268,2.0088,0;3.0179,3.3123,0;5.6349,-3.7687,0;-2.6181,4.0053,0;-3.9116,1.7495,0;7.8017,-1.5083,0;5.1919,-.006,0;6.9365,-3.0133,0;-1.3124,3.2578,0;-2.607,1.0001,0;4.5148,.7064,0;2.2628,2.0109,0;4.3306,-3.0162,0;0,-.5,0;-1.3001,.2469,0;.7426,-3.9754,0;.744,-2.9754,0;.2433,-3.4747,0;1.8087,-4.593,0;2.4914,-4.777,0;2.6754,-4.0942,0;2.3483,1.0653,0;2.8508,1.9299,0;3.0318,1.2463,0;2.3132,-1.4956,0;3.1785,-1.9969,0;1.8119,-2.3609,0;2.6772,-2.8622,0;2.1311,-.8123,0;4.2483,-.0164,0;
Duplicates	CHEMBL5198055_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198055_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198055_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198055_p0.sdf