CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197629_p0 (2540509)

Formula C₃₄H₃₃FN₂O₂

MW 520.65

InChIKey VCFKIDVZFKNUFS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 7.27

logP 7.0209

PSA 45.59

MR 155.545

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.49284

PM7_Total_Energy_ev -6048.31232

PM7_Electronic_Energy_ev -62315.30168

PM7_Dipole_Debye 2.36422

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.496

PM7_LUMO_Energy_ev -0.934

PM7_COSMO_Area_square_ang 508.36

PM7_COSMO_Volue_cubic_ang 638.81

PM7_Electron_Affinity_ev 0.934

PM7_Ionization_Energy_ev 8.496

PM7_Energy_Gap_ev 7.562

PM7_Global_Hardness_ev 3.781

PM7_Global_Softness_ev 0.2644802962179318

PM7_Chemical_Potential_ev -4.715

PM7_Electronigativity_ev 4.715

PM7_Back_Donation_Energy_ev -0.94525

PM7_Electrophilicity_ev 2.939860486643745

OPENEYE_Name (1~{R},2~{S})-4-(dimethylamino)-1-[6-(3-fluorophenyl)-2-methoxy-3-pyridyl]-2-(1-naphthyl)-1-phenyl-butan-2-ol

SMILES c1ccc(cc1)C(c2ccc(nc2OC)c3cccc(c3)F)C(c4cccc5c4cccc5)(CCN(C)C)O

Canonical_SMILES COc1nc(ccc1[C@H]([C@](c1cccc2c1cccc2)(CCN(C)C)O)c1ccccc1)c1cccc(c1)F

InChI 1/C34H33FN2O2/c1-37(2)22-21-34(38,30-18-10-14-24-11-7-8-17-28(24)30)32(25-12-5-4-6-13-25)29-19-20-31(36-33(29)39-3)26-15-9-16-27(35)23-26/h4-20,23,32,38H,21-22H2,1-3H3

InChI_3D 1S/C34H33FN2O2/c1-37(2)22-21-34(38,30-18-10-14-24-11-7-8-17-28(24)30)32(25-12-5-4-6-13-25)29-19-20-31(36-33(29)39-3)26-15-9-16-27(35)23-26/h4-20,23,32,38H,21-22H2,1-3H3/t32-,34-/m1/s1

AuxInfo 1/0/N:28,29,30,1,4,5,2,3,7,6,8,12,13,10,11,16,9,14,15,17,31,32,18,19,22,21,25,20,24,23,26,33,27,34,39,35,36,37,38/E:(1,2)(5,6)(12,13)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;s2;s3;d6;d7;s4;d5;s6;;s7;d15;;d8s10;d9s19;s11d18;d12s13;d14s20;s15;d16s18;s17s21;d24;;;;;s31;s22s24;s23s31s33;d26s27;s28s29s32;s34;s27s30;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s37;/rC: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;-3.47,1.9925,0;7.3683,-1.259,0;5.6252,-.2555,0;6.5031,-2.7639,0;-2.6003,1.4988,0;4.2641,1.139,0;2.7628,2.0087,0;4.7633,-2.7658,0;;-3.4744,2.9977,0;-.8675,.4975,0;-1.7394,3.0053,0;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;-2.6091,3.5092,0;-.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;0,2.0104,0;1.7433,-3.4769,0;3.7483,-.0157,0;1.735,2.0001,0;-2.6135,4.5092,0;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;-3.9015,1.74,0;7.8017,-1.5083,0;5.1919,-.006,0;6.9365,-3.0133,0;-2.5981,.9988,0;4.5148,.7064,0;2.2628,2.0109,0;4.3306,-3.0162,0;0,-.5,0;-3.9092,3.2445,0;-1.3001,.2469,0;-1.3068,3.256,0;.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 CHEMBL5197629_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197629_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197629_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197629_p0.sdf

Formula	C₃₄H₃₃FN₂O₂
MW	520.65
InChIKey	VCFKIDVZFKNUFS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	7.27
logP	7.0209
PSA	45.59
MR	155.545
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.49284
PM7_Total_Energy_ev	-6048.31232
PM7_Electronic_Energy_ev	-62315.30168
PM7_Dipole_Debye	2.36422
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.496
PM7_LUMO_Energy_ev	-0.934
PM7_COSMO_Area_square_ang	508.36
PM7_COSMO_Volue_cubic_ang	638.81
PM7_Electron_Affinity_ev	0.934
PM7_Ionization_Energy_ev	8.496
PM7_Energy_Gap_ev	7.562
PM7_Global_Hardness_ev	3.781
PM7_Global_Softness_ev	0.2644802962179318
PM7_Chemical_Potential_ev	-4.715
PM7_Electronigativity_ev	4.715
PM7_Back_Donation_Energy_ev	-0.94525
PM7_Electrophilicity_ev	2.939860486643745
OPENEYE_Name	(1~{R},2~{S})-4-(dimethylamino)-1-[6-(3-fluorophenyl)-2-methoxy-3-pyridyl]-2-(1-naphthyl)-1-phenyl-butan-2-ol
SMILES	c1ccc(cc1)C(c2ccc(nc2OC)c3cccc(c3)F)C(c4cccc5c4cccc5)(CCN(C)C)O
Canonical_SMILES	COc1nc(ccc1[C@H]([C@](c1cccc2c1cccc2)(CCN(C)C)O)c1ccccc1)c1cccc(c1)F
InChI	1/C34H33FN2O2/c1-37(2)22-21-34(38,30-18-10-14-24-11-7-8-17-28(24)30)32(25-12-5-4-6-13-25)29-19-20-31(36-33(29)39-3)26-15-9-16-27(35)23-26/h4-20,23,32,38H,21-22H2,1-3H3
InChI_3D	1S/C34H33FN2O2/c1-37(2)22-21-34(38,30-18-10-14-24-11-7-8-17-28(24)30)32(25-12-5-4-6-13-25)29-19-20-31(36-33(29)39-3)26-15-9-16-27(35)23-26/h4-20,23,32,38H,21-22H2,1-3H3/t32-,34-/m1/s1
AuxInfo	1/0/N:28,29,30,1,4,5,2,3,7,6,8,12,13,10,11,16,9,14,15,17,31,32,18,19,22,21,25,20,24,23,26,33,27,34,39,35,36,37,38/E:(1,2)(5,6)(12,13)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;s2;s3;d6;d7;s4;d5;s6;;s7;d15;;d8s10;d9s19;s11d18;d12s13;d14s20;s15;d16s18;s17s21;d24;;;;;s31;s22s24;s23s31s33;d26s27;s28s29s32;s34;s27s30;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s37;/rC: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;-3.47,1.9925,0;7.3683,-1.259,0;5.6252,-.2555,0;6.5031,-2.7639,0;-2.6003,1.4988,0;4.2641,1.139,0;2.7628,2.0087,0;4.7633,-2.7658,0;;-3.4744,2.9977,0;-.8675,.4975,0;-1.7394,3.0053,0;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;-2.6091,3.5092,0;-.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;0,2.0104,0;1.7433,-3.4769,0;3.7483,-.0157,0;1.735,2.0001,0;-2.6135,4.5092,0;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;-3.9015,1.74,0;7.8017,-1.5083,0;5.1919,-.006,0;6.9365,-3.0133,0;-2.5981,.9988,0;4.5148,.7064,0;2.2628,2.0109,0;4.3306,-3.0162,0;0,-.5,0;-3.9092,3.2445,0;-1.3001,.2469,0;-1.3068,3.256,0;.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	CHEMBL5197629_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197629_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197629_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197629_p0.sdf