CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197629_p7 (2540510)

Formula C₃₄H₃₄FN₂O₂

MW 521.65

InChIKey VCFKIDVZFKNUFS-MPRWLNERNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 73

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 77

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 2

XLogP3 0

XLogP 7.27

logP 5.6038

PSA 46.79

MR 156.803

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 127.03065

PM7_Total_Energy_ev -6055.70764

PM7_Electronic_Energy_ev -62932.96711

PM7_Dipole_Debye 17.01161

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.954

PM7_LUMO_Energy_ev -3.617

PM7_COSMO_Area_square_ang 510.56

PM7_COSMO_Volue_cubic_ang 636.44

PM7_Electron_Affinity_ev 3.617

PM7_Ionization_Energy_ev 10.954

PM7_Energy_Gap_ev 7.337

PM7_Global_Hardness_ev 3.6685

PM7_Global_Softness_ev 0.2725909772386534

PM7_Chemical_Potential_ev -7.2855

PM7_Electronigativity_ev 7.2855

PM7_Back_Donation_Energy_ev -0.917125

PM7_Electrophilicity_ev 7.23436148970969

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

SMILES c1ccc(cc1)C(c2ccc(nc2OC)c3cccc(c3)F)C(c4cccc5c4cccc5)(CC[NH+](C)C)O

Canonical_SMILES COc1nc(ccc1[C@H]([C@](c1cccc2c1cccc2)(CC[NH+](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/p+1/fC34H34FN2O2/h37H/q+1

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/p+1/t32-,34-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;/rC: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;-3.47,1.9925,0;2.869,-5.0022,0;3.8726,-3.2591,0;1.3641,-4.137,0;-2.6003,1.4988,0;4.2641,1.139,0;2.7628,2.0087,0;1.3622,-2.3972,0;;-3.4744,2.9977,0;-.8675,.4975,0;-1.7394,3.0053,0;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;-2.6091,3.5092,0;-.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;0,2.0104,0;5.843,-2.3847,0;3.7483,-.0157,0;1.735,2.0001,0;-2.6135,4.5092,0;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;-3.9015,1.74,0;2.6197,-5.4356,0;4.122,-2.8258,0;1.1147,-4.5703,0;-2.5981,.9988,0;4.5148,.7064,0;2.2628,2.0109,0;1.1118,-1.9644,0;0,-.5,0;-3.9092,3.2445,0;-1.3001,.2469,0;-1.3068,3.256,0;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 CHEMBL5197629_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197629_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197629_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197629_p7.sdf

Formula	C₃₄H₃₄FN₂O₂
MW	521.65
InChIKey	VCFKIDVZFKNUFS-MPRWLNERNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	73
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	77
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	2
XLogP3	0
XLogP	7.27
logP	5.6038
PSA	46.79
MR	156.803
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	127.03065
PM7_Total_Energy_ev	-6055.70764
PM7_Electronic_Energy_ev	-62932.96711
PM7_Dipole_Debye	17.01161
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.954
PM7_LUMO_Energy_ev	-3.617
PM7_COSMO_Area_square_ang	510.56
PM7_COSMO_Volue_cubic_ang	636.44
PM7_Electron_Affinity_ev	3.617
PM7_Ionization_Energy_ev	10.954
PM7_Energy_Gap_ev	7.337
PM7_Global_Hardness_ev	3.6685
PM7_Global_Softness_ev	0.2725909772386534
PM7_Chemical_Potential_ev	-7.2855
PM7_Electronigativity_ev	7.2855
PM7_Back_Donation_Energy_ev	-0.917125
PM7_Electrophilicity_ev	7.23436148970969
OPENEYE_Name	[(3~{S},4~{R})-4-[6-(3-fluorophenyl)-2-methoxy-3-pyridyl]-3-hydroxy-3-(1-naphthyl)-4-phenyl-butyl]-dimethyl-ammonium
SMILES	c1ccc(cc1)C(c2ccc(nc2OC)c3cccc(c3)F)C(c4cccc5c4cccc5)(CC[NH+](C)C)O
Canonical_SMILES	COc1nc(ccc1[C@H]([C@](c1cccc2c1cccc2)(CC[NH+](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/p+1/fC34H34FN2O2/h37H/q+1
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/p+1/t32-,34-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;/rC: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;-3.47,1.9925,0;2.869,-5.0022,0;3.8726,-3.2591,0;1.3641,-4.137,0;-2.6003,1.4988,0;4.2641,1.139,0;2.7628,2.0087,0;1.3622,-2.3972,0;;-3.4744,2.9977,0;-.8675,.4975,0;-1.7394,3.0053,0;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;-2.6091,3.5092,0;-.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;0,2.0104,0;5.843,-2.3847,0;3.7483,-.0157,0;1.735,2.0001,0;-2.6135,4.5092,0;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;-3.9015,1.74,0;2.6197,-5.4356,0;4.122,-2.8258,0;1.1147,-4.5703,0;-2.5981,.9988,0;4.5148,.7064,0;2.2628,2.0109,0;1.1118,-1.9644,0;0,-.5,0;-3.9092,3.2445,0;-1.3001,.2469,0;-1.3068,3.256,0;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	CHEMBL5197629_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197629_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197629_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197629_p7.sdf