CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109051_p0 (9698)

Formula C₃₅H₃₇FN₂O₄S

MW 600.75

InChIKey XVOCHVRQMXWEQB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 85

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.34

logP 7.3362

PSA 75.3

MR 174.482

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.98518

PM7_Total_Energy_ev -6993.69783

PM7_Electronic_Energy_ev -68080.2116

PM7_Dipole_Debye 4.04609

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.894

PM7_LUMO_Energy_ev -1.16

PM7_COSMO_Area_square_ang 589.8

PM7_COSMO_Volue_cubic_ang 713.84

PM7_Electron_Affinity_ev 1.16

PM7_Ionization_Energy_ev 8.894

PM7_Energy_Gap_ev 7.734

PM7_Global_Hardness_ev 3.867

PM7_Global_Softness_ev 0.2585983966899405

PM7_Chemical_Potential_ev -5.027

PM7_Electronigativity_ev 5.027

PM7_Back_Donation_Energy_ev -0.96675

PM7_Electrophilicity_ev 3.267485001292992

OPENEYE_Name (4-fluoro-1-naphthyl)-[4-[4-[[4-(4-methoxyphenyl)sulfonylphenyl]methyl]-1-piperidyl]-1-piperidyl]methanone

SMILES c1ccc2c(c1)c(ccc2F)C(=O)N3CCC(CC3)N4CCC(CC4)Cc5ccc(cc5)S(=O)(=O)c6ccc(cc6)OC

Canonical_SMILES COc1ccc(cc1)S(=O)(=O)c1ccc(cc1)C[C@@H]1CCN(CC1)C1CCN(CC1)C(=O)c1ccc(c2c1cccc2)F

InChI 1/C35H37FN2O4S/c1-42-28-8-12-30(13-9-28)43(40,41)29-10-6-25(7-11-29)24-26-16-20-37(21-17-26)27-18-22-38(23-19-27)35(39)33-14-15-34(36)32-5-3-2-4-31(32)33/h2-15,26-27H,16-24H2,1H3

InChI_3D 1S/C35H37FN2O4S/c1-42-28-8-12-30(13-9-28)43(40,41)29-10-6-25(7-11-29)24-26-16-20-37(21-17-26)27-18-22-38(23-19-27)35(39)33-14-15-34(36)32-5-3-2-4-31(32)33/h2-15,26-27H,16-24H2,1H3

AuxInfo 1/0/N:34,1,2,3,4,6,7,8,9,11,12,13,14,5,10,24,25,26,27,28,29,30,31,35,18,32,33,19,21,22,15,16,17,20,23,42,37,36,38,39,40,41,43/E:(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)(20,21)(22,23)(40,41)/CRV:43.6/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;;s5;d6;s7;d8;s9;d3;d4s15;d5s15;s6d7;s8d9;d10s16;s11d12;s13d14;s17;;;;;s24;s25;s26;s27;s24s25;s26s27;;s18s32;s23s30s31;s28s29s33;d23;;;s19s34;s20;s21s22d39d40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s34;s34;s35;s35;/rC:4.5973,8.2448,0;5.5879,8.0712,0;3.9572,7.4758,0;5.9383,7.1287,0;3.9998,4.8217,0;.9384,-2.4717,0;2.2686,-1.3578,0;4.1652,-6.3248,0;5.4954,-5.2109,0;4.9906,4.6495,0;1.5838,-3.2424,0;2.914,-2.1284,0;3.5198,-5.5542,0;4.85,-4.4402,0;4.2975,6.5338,0;5.2883,6.3615,0;3.6565,5.7662,0;1.2841,-1.5333,0;5.1497,-6.1493,0;5.6381,5.4216,0;2.5749,-3.0746,0;3.859,-4.608,0;1.9328,6.0684,0;-.8675,.4975,0;.8675,.4975,0;-.3457,4.6988,0;.9845,3.5848,0;-.8675,1.5027,0;.8675,1.5027,0;.2997,5.4694,0;1.6299,4.3555,0;;0,3.7604,0;6.7767,-6.7432,0;.642,-.7667,0;1.2908,5.3017,0;0,2.0104,0;1.5899,7.0077,0;3.9836,-3.1993,0;2.4502,-4.4833,0;5.7918,-6.9159,0;6.6235,5.2517,0;3.2169,-3.8413,0;4.4251,8.7142,0;5.9078,8.4555,0;3.4647,7.5623,0;6.4308,7.0424,0;3.6788,4.4384,0;.4458,-2.5574,0;2.4394,-.8878,0;3.9944,-6.7948,0;5.988,-5.1253,0;5.1623,4.1799,0;1.411,-3.7115,0;3.4062,-2.0406,0;3.0276,-5.642,0;5.0229,-3.9711,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.778,4.4475,0;-.6678,5.0812,0;1.4175,3.3348,0;.813,3.1152,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.134,5.7182,0;.4684,5.9401,0;2.0636,4.6042,0;1.9509,3.9722,0;-.321,-.3833,0;-.4922,3.6726,0;6.6904,-6.2508,0;6.8631,-7.2357,0;7.2692,-6.6569,0;.2587,-1.0877,0;1.0254,-.4456,0;

Duplicates CHEMBL109051_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109051_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109051_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109051_p0.sdf

Formula	C₃₅H₃₇FN₂O₄S
MW	600.75
InChIKey	XVOCHVRQMXWEQB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	85
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.34
logP	7.3362
PSA	75.3
MR	174.482
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.98518
PM7_Total_Energy_ev	-6993.69783
PM7_Electronic_Energy_ev	-68080.2116
PM7_Dipole_Debye	4.04609
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.894
PM7_LUMO_Energy_ev	-1.16
PM7_COSMO_Area_square_ang	589.8
PM7_COSMO_Volue_cubic_ang	713.84
PM7_Electron_Affinity_ev	1.16
PM7_Ionization_Energy_ev	8.894
PM7_Energy_Gap_ev	7.734
PM7_Global_Hardness_ev	3.867
PM7_Global_Softness_ev	0.2585983966899405
PM7_Chemical_Potential_ev	-5.027
PM7_Electronigativity_ev	5.027
PM7_Back_Donation_Energy_ev	-0.96675
PM7_Electrophilicity_ev	3.267485001292992
OPENEYE_Name	(4-fluoro-1-naphthyl)-[4-[4-[[4-(4-methoxyphenyl)sulfonylphenyl]methyl]-1-piperidyl]-1-piperidyl]methanone
SMILES	c1ccc2c(c1)c(ccc2F)C(=O)N3CCC(CC3)N4CCC(CC4)Cc5ccc(cc5)S(=O)(=O)c6ccc(cc6)OC
Canonical_SMILES	COc1ccc(cc1)S(=O)(=O)c1ccc(cc1)C[C@@H]1CCN(CC1)C1CCN(CC1)C(=O)c1ccc(c2c1cccc2)F
InChI	1/C35H37FN2O4S/c1-42-28-8-12-30(13-9-28)43(40,41)29-10-6-25(7-11-29)24-26-16-20-37(21-17-26)27-18-22-38(23-19-27)35(39)33-14-15-34(36)32-5-3-2-4-31(32)33/h2-15,26-27H,16-24H2,1H3
InChI_3D	1S/C35H37FN2O4S/c1-42-28-8-12-30(13-9-28)43(40,41)29-10-6-25(7-11-29)24-26-16-20-37(21-17-26)27-18-22-38(23-19-27)35(39)33-14-15-34(36)32-5-3-2-4-31(32)33/h2-15,26-27H,16-24H2,1H3
AuxInfo	1/0/N:34,1,2,3,4,6,7,8,9,11,12,13,14,5,10,24,25,26,27,28,29,30,31,35,18,32,33,19,21,22,15,16,17,20,23,42,37,36,38,39,40,41,43/E:(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)(20,21)(22,23)(40,41)/CRV:43.6/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;;s5;d6;s7;d8;s9;d3;d4s15;d5s15;s6d7;s8d9;d10s16;s11d12;s13d14;s17;;;;;s24;s25;s26;s27;s24s25;s26s27;;s18s32;s23s30s31;s28s29s33;d23;;;s19s34;s20;s21s22d39d40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s34;s34;s35;s35;/rC:4.5973,8.2448,0;5.5879,8.0712,0;3.9572,7.4758,0;5.9383,7.1287,0;3.9998,4.8217,0;.9384,-2.4717,0;2.2686,-1.3578,0;4.1652,-6.3248,0;5.4954,-5.2109,0;4.9906,4.6495,0;1.5838,-3.2424,0;2.914,-2.1284,0;3.5198,-5.5542,0;4.85,-4.4402,0;4.2975,6.5338,0;5.2883,6.3615,0;3.6565,5.7662,0;1.2841,-1.5333,0;5.1497,-6.1493,0;5.6381,5.4216,0;2.5749,-3.0746,0;3.859,-4.608,0;1.9328,6.0684,0;-.8675,.4975,0;.8675,.4975,0;-.3457,4.6988,0;.9845,3.5848,0;-.8675,1.5027,0;.8675,1.5027,0;.2997,5.4694,0;1.6299,4.3555,0;;0,3.7604,0;6.7767,-6.7432,0;.642,-.7667,0;1.2908,5.3017,0;0,2.0104,0;1.5899,7.0077,0;3.9836,-3.1993,0;2.4502,-4.4833,0;5.7918,-6.9159,0;6.6235,5.2517,0;3.2169,-3.8413,0;4.4251,8.7142,0;5.9078,8.4555,0;3.4647,7.5623,0;6.4308,7.0424,0;3.6788,4.4384,0;.4458,-2.5574,0;2.4394,-.8878,0;3.9944,-6.7948,0;5.988,-5.1253,0;5.1623,4.1799,0;1.411,-3.7115,0;3.4062,-2.0406,0;3.0276,-5.642,0;5.0229,-3.9711,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.778,4.4475,0;-.6678,5.0812,0;1.4175,3.3348,0;.813,3.1152,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.134,5.7182,0;.4684,5.9401,0;2.0636,4.6042,0;1.9509,3.9722,0;-.321,-.3833,0;-.4922,3.6726,0;6.6904,-6.2508,0;6.8631,-7.2357,0;7.2692,-6.6569,0;.2587,-1.0877,0;1.0254,-.4456,0;
Duplicates	CHEMBL109051_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109051_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109051_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109051_p0.sdf