CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199684_p7 (2542675)

Formula C₃₀H₃₁F₂N₂O₂

MW 489.59

InChIKey LZBVBDRJQSWPCR-BKKSUQMKNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.76

logP 4.5897

PSA 46.79

MR 139.255

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.50272

PM7_Total_Energy_ev -5989.89561

PM7_Electronic_Energy_ev -58258.50681

PM7_Dipole_Debye 17.74207

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.225

PM7_LUMO_Energy_ev -3.752

PM7_COSMO_Area_square_ang 480.46

PM7_COSMO_Volue_cubic_ang 598.03

PM7_Electron_Affinity_ev 3.752

PM7_Ionization_Energy_ev 11.225

PM7_Energy_Gap_ev 7.473

PM7_Global_Hardness_ev 3.7365

PM7_Global_Softness_ev 0.26763013515321826

PM7_Chemical_Potential_ev -7.4885

PM7_Electronigativity_ev 7.4885

PM7_Back_Donation_Energy_ev -0.934125

PM7_Electrophilicity_ev 7.504032149069985

OPENEYE_Name [(3~{S},4~{R})-3-(2,5-difluorophenyl)-3-hydroxy-4-(2-methoxy-5-phenyl-3-pyridyl)-4-phenyl-butyl]-dimethyl-ammonium

SMILES c1ccc(cc1)c2cc(c(nc2)OC)C(c3ccccc3)C(c4cc(ccc4F)F)(CC[NH+](C)C)O

Canonical_SMILES COc1ncc(cc1[C@H]([C@](c1cc(F)ccc1F)(CC[NH+](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/p+1/fC30H31F2N2O2/h34H/q+1

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/p+1/t28-,30-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/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;6.3442,-1.5194,0;6.7083,-2.886,0;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;5.9116,-1.2688,0;6.5949,-1.0868,0;6.7769,-1.77,0;6.9589,-2.4533,0;6.4576,-3.3186,0;7.1409,-3.1366,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;3.8617,-1.8149,0;4.363,-.9496,0;5.2283,-1.4508,0;4.727,-2.3161,0;2.6324,.053,0;2.9952,-2.1796,0;5.5923,-2.8174,0;

Duplicates CHEMBL5199684_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199684_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199684_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199684_p7.sdf

Formula	C₃₀H₃₁F₂N₂O₂
MW	489.59
InChIKey	LZBVBDRJQSWPCR-BKKSUQMKNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.76
logP	4.5897
PSA	46.79
MR	139.255
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.50272
PM7_Total_Energy_ev	-5989.89561
PM7_Electronic_Energy_ev	-58258.50681
PM7_Dipole_Debye	17.74207
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.225
PM7_LUMO_Energy_ev	-3.752
PM7_COSMO_Area_square_ang	480.46
PM7_COSMO_Volue_cubic_ang	598.03
PM7_Electron_Affinity_ev	3.752
PM7_Ionization_Energy_ev	11.225
PM7_Energy_Gap_ev	7.473
PM7_Global_Hardness_ev	3.7365
PM7_Global_Softness_ev	0.26763013515321826
PM7_Chemical_Potential_ev	-7.4885
PM7_Electronigativity_ev	7.4885
PM7_Back_Donation_Energy_ev	-0.934125
PM7_Electrophilicity_ev	7.504032149069985
OPENEYE_Name	[(3~{S},4~{R})-3-(2,5-difluorophenyl)-3-hydroxy-4-(2-methoxy-5-phenyl-3-pyridyl)-4-phenyl-butyl]-dimethyl-ammonium
SMILES	c1ccc(cc1)c2cc(c(nc2)OC)C(c3ccccc3)C(c4cc(ccc4F)F)(CC[NH+](C)C)O
Canonical_SMILES	COc1ncc(cc1[C@H]([C@](c1cc(F)ccc1F)(CC[NH+](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/p+1/fC30H31F2N2O2/h34H/q+1
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/p+1/t28-,30-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/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;6.3442,-1.5194,0;6.7083,-2.886,0;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;5.9116,-1.2688,0;6.5949,-1.0868,0;6.7769,-1.77,0;6.9589,-2.4533,0;6.4576,-3.3186,0;7.1409,-3.1366,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;3.8617,-1.8149,0;4.363,-.9496,0;5.2283,-1.4508,0;4.727,-2.3161,0;2.6324,.053,0;2.9952,-2.1796,0;5.5923,-2.8174,0;
Duplicates	CHEMBL5199684_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199684_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199684_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199684_p7.sdf