CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199684_p0 (2542674)

Formula C₃₀H₃₀F₂N₂O₂

MW 488.58

InChIKey LZBVBDRJQSWPCR-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 69

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 1

XLogP3 0

XLogP 6.76

logP 6.0068

PSA 45.59

MR 137.997

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.99071

PM7_Total_Energy_ev -5982.58521

PM7_Electronic_Energy_ev -57747.00055

PM7_Dipole_Debye 1.91505

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.715

PM7_LUMO_Energy_ev -0.47

PM7_COSMO_Area_square_ang 477.13

PM7_COSMO_Volue_cubic_ang 596.42

PM7_Electron_Affinity_ev 0.47

PM7_Ionization_Energy_ev 8.715

PM7_Energy_Gap_ev 8.245

PM7_Global_Hardness_ev 4.1225

PM7_Global_Softness_ev 0.2425712553062462

PM7_Chemical_Potential_ev -4.5925

PM7_Electronigativity_ev 4.5925

PM7_Back_Donation_Energy_ev -1.030625

PM7_Electrophilicity_ev 2.558041995148575

OPENEYE_Name (1~{R},2~{S})-2-(2,5-difluorophenyl)-4-(dimethylamino)-1-(2-methoxy-5-phenyl-3-pyridyl)-1-phenyl-butan-2-ol

SMILES c1ccc(cc1)c2cc(c(nc2)OC)C(c3ccccc3)C(c4cc(ccc4F)F)(CCN(C)C)O

Canonical_SMILES COc1ncc(cc1[C@H]([C@](c1cc(F)ccc1F)(CCN(C)C)O)c1ccccc1)c1ccccc1

InChI 1/C30H30F2N2O2/c1-34(2)17-16-30(35,26-19-24(31)14-15-27(26)32)28(22-12-8-5-9-13-22)25-18-23(20-33-29(25)36-3)21-10-6-4-7-11-21/h4-15,18-20,28,35H,16-17H2,1-3H3

InChI_3D 1S/C30H30F2N2O2/c1-34(2)17-16-30(35,26-19-24(31)14-15-27(26)32)28(22-12-8-5-9-13-22)25-18-23(20-33-29(25)36-3)21-10-6-4-7-11-21/h4-15,18-20,28,35H,16-17H2,1-3H3/t28-,30-/m1/s1

AuxInfo 1/0/N:24,25,26,1,2,3,4,5,6,7,8,9,10,11,12,27,28,13,14,15,16,18,17,21,19,20,22,29,23,30,35,36,31,32,33,34/E:(1,2)(6,7)(8,9)(10,11)(12,13)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;;;d7s8;d13s15s16;d9s10;s13;s14;s11d14;s12d20;d19;;;;;s27;s18s19;s20s27s29;d15s23;s24s25s28;s30;s23s26;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s33;/rC:-3.4724,-1.0115,0;.4969,-3.6336,0;-3.4767,-.0115,0;-2.6071,-1.5128,0;-.0044,-2.7682,0;1.4969,-3.6379,0;-2.607,.4924,0;-1.7373,-1.0089,0;.4994,-1.8984,0;2.0007,-2.7681,0;5.1371,2.3639,0;4.1319,2.3683,0;;5.1295,.6289,0;-.8675,1.5027,0;-1.7328,-.0038,0;-.8675,.4975,0;1.5046,-1.894,0;.8675,.4975,0;4.1243,.6333,0;5.6308,1.4942,0;3.6204,1.503,0;.8675,1.5027,0;5.8415,-3.3847,0;6.7097,-1.886,0;1.7379,3.0001,0;4.1124,-1.3822,0;4.9777,-1.8835,0;2.3818,-.3797,0;3.2471,-.881,0;0,2.0104,0;5.843,-2.3847,0;2.7458,-1.7463,0;1.735,2.0001,0;6.6308,1.4898,0;2.6204,1.5074,0;-3.905,-1.2621,0;.2462,-4.0662,0;-3.9105,.2373,0;-2.6071,-2.0128,0;-.5044,-2.7682,0;1.7456,-4.0717,0;-2.6092,.9924,0;-1.3046,-1.2595,0;.2488,-1.4658,0;2.5007,-2.7703,0;5.3896,2.7954,0;3.8851,2.8031,0;0,-.5,0;5.3782,.1951,0;-1.3012,1.7514,0;5.3415,-3.384,0;6.3415,-3.3854,0;5.8408,-3.8847,0;6.9591,-2.3194,0;6.4603,-1.4526,0;7.1431,-1.6366,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;4.363,-.9496,0;3.8617,-1.8149,0;4.727,-2.3161,0;5.2283,-1.4508,0;2.6324,.053,0;2.9952,-2.1796,0;

Duplicates CHEMBL5199684_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199684_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199684_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199684_p0.sdf

Formula	C₃₀H₃₀F₂N₂O₂
MW	488.58
InChIKey	LZBVBDRJQSWPCR-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	69
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	1
XLogP3	0
XLogP	6.76
logP	6.0068
PSA	45.59
MR	137.997
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.99071
PM7_Total_Energy_ev	-5982.58521
PM7_Electronic_Energy_ev	-57747.00055
PM7_Dipole_Debye	1.91505
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.715
PM7_LUMO_Energy_ev	-0.47
PM7_COSMO_Area_square_ang	477.13
PM7_COSMO_Volue_cubic_ang	596.42
PM7_Electron_Affinity_ev	0.47
PM7_Ionization_Energy_ev	8.715
PM7_Energy_Gap_ev	8.245
PM7_Global_Hardness_ev	4.1225
PM7_Global_Softness_ev	0.2425712553062462
PM7_Chemical_Potential_ev	-4.5925
PM7_Electronigativity_ev	4.5925
PM7_Back_Donation_Energy_ev	-1.030625
PM7_Electrophilicity_ev	2.558041995148575
OPENEYE_Name	(1~{R},2~{S})-2-(2,5-difluorophenyl)-4-(dimethylamino)-1-(2-methoxy-5-phenyl-3-pyridyl)-1-phenyl-butan-2-ol
SMILES	c1ccc(cc1)c2cc(c(nc2)OC)C(c3ccccc3)C(c4cc(ccc4F)F)(CCN(C)C)O
Canonical_SMILES	COc1ncc(cc1[C@H]([C@](c1cc(F)ccc1F)(CCN(C)C)O)c1ccccc1)c1ccccc1
InChI	1/C30H30F2N2O2/c1-34(2)17-16-30(35,26-19-24(31)14-15-27(26)32)28(22-12-8-5-9-13-22)25-18-23(20-33-29(25)36-3)21-10-6-4-7-11-21/h4-15,18-20,28,35H,16-17H2,1-3H3
InChI_3D	1S/C30H30F2N2O2/c1-34(2)17-16-30(35,26-19-24(31)14-15-27(26)32)28(22-12-8-5-9-13-22)25-18-23(20-33-29(25)36-3)21-10-6-4-7-11-21/h4-15,18-20,28,35H,16-17H2,1-3H3/t28-,30-/m1/s1
AuxInfo	1/0/N:24,25,26,1,2,3,4,5,6,7,8,9,10,11,12,27,28,13,14,15,16,18,17,21,19,20,22,29,23,30,35,36,31,32,33,34/E:(1,2)(6,7)(8,9)(10,11)(12,13)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;;;d7s8;d13s15s16;d9s10;s13;s14;s11d14;s12d20;d19;;;;;s27;s18s19;s20s27s29;d15s23;s24s25s28;s30;s23s26;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s33;/rC:-3.4724,-1.0115,0;.4969,-3.6336,0;-3.4767,-.0115,0;-2.6071,-1.5128,0;-.0044,-2.7682,0;1.4969,-3.6379,0;-2.607,.4924,0;-1.7373,-1.0089,0;.4994,-1.8984,0;2.0007,-2.7681,0;5.1371,2.3639,0;4.1319,2.3683,0;;5.1295,.6289,0;-.8675,1.5027,0;-1.7328,-.0038,0;-.8675,.4975,0;1.5046,-1.894,0;.8675,.4975,0;4.1243,.6333,0;5.6308,1.4942,0;3.6204,1.503,0;.8675,1.5027,0;5.8415,-3.3847,0;6.7097,-1.886,0;1.7379,3.0001,0;4.1124,-1.3822,0;4.9777,-1.8835,0;2.3818,-.3797,0;3.2471,-.881,0;0,2.0104,0;5.843,-2.3847,0;2.7458,-1.7463,0;1.735,2.0001,0;6.6308,1.4898,0;2.6204,1.5074,0;-3.905,-1.2621,0;.2462,-4.0662,0;-3.9105,.2373,0;-2.6071,-2.0128,0;-.5044,-2.7682,0;1.7456,-4.0717,0;-2.6092,.9924,0;-1.3046,-1.2595,0;.2488,-1.4658,0;2.5007,-2.7703,0;5.3896,2.7954,0;3.8851,2.8031,0;0,-.5,0;5.3782,.1951,0;-1.3012,1.7514,0;5.3415,-3.384,0;6.3415,-3.3854,0;5.8408,-3.8847,0;6.9591,-2.3194,0;6.4603,-1.4526,0;7.1431,-1.6366,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;4.363,-.9496,0;3.8617,-1.8149,0;4.727,-2.3161,0;5.2283,-1.4508,0;2.6324,.053,0;2.9952,-2.1796,0;
Duplicates	CHEMBL5199684_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199684_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199684_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199684_p0.sdf