CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109051_p7 (9699)

Formula C₃₅H₃₈FN₂O₄S

MW 601.76

InChIKey XVOCHVRQMXWEQB-JOWWBMKSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 81

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 86

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.34

logP 7.5504

PSA 76.5

MR 175.444

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.17025

PM7_Total_Energy_ev -7001.06378

PM7_Electronic_Energy_ev -69052.40647

PM7_Dipole_Debye 10.9179

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.12

PM7_LUMO_Energy_ev -3.752

PM7_COSMO_Area_square_ang 590.77

PM7_COSMO_Volue_cubic_ang 719.06

PM7_Electron_Affinity_ev 3.752

PM7_Ionization_Energy_ev 11.12

PM7_Energy_Gap_ev 7.368

PM7_Global_Hardness_ev 3.684

PM7_Global_Softness_ev 0.2714440825190011

PM7_Chemical_Potential_ev -7.436

PM7_Electronigativity_ev 7.436

PM7_Back_Donation_Energy_ev -0.921

PM7_Electrophilicity_ev 7.504627578718784

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

SMILES c1ccc2c(c1)c(ccc2F)C(=O)N3CCC(CC3)[NH+]4CCC(CC4)Cc5ccc(cc5)S(=O)(=O)c6ccc(cc6)OC

Canonical_SMILES COc1ccc(cc1)S(=O)(=O)c1ccc(cc1)C[C@@H]1CC[N@H+](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/p+1/fC35H38FN2O4S/h37H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/CRV:43.6/rA:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s37;/rC:-.5009,9.7403,0;.3686,10.2458,0;-.495,8.7398,0;1.2438,9.7508,0;1.2476,6.7375,0;.9384,-2.4717,0;2.2686,-1.3578,0;4.1652,-6.3248,0;5.4954,-5.2109,0;2.1164,7.2441,0;1.5838,-3.2424,0;2.914,-2.1284,0;3.5198,-5.5542,0;4.85,-4.4402,0;.3723,8.2386,0;1.241,8.7453,0;.3766,7.2386,0;1.2841,-1.5333,0;5.1497,-6.1493,0;2.1141,8.2518,0;2.5749,-3.0746,0;3.859,-4.608,0;-1.1363,6.3591,0;-.8675,.4975,0;.8675,.4975,0;-1.9965,3.8437,0;-.2615,3.8488,0;-.8675,1.5027,0;.8675,1.5027,0;-1.9994,4.8489,0;-.2644,4.854,0;;-1.1275,3.3488,0;6.7767,-6.7432,0;.642,-.7667,0;-1.1334,5.3592,0;0,2.0104,0;-2.0038,6.8566,0;3.9836,-3.1993,0;2.4502,-4.4833,0;5.7918,-6.9159,0;2.9772,8.7568,0;3.2169,-3.8413,0;-.935,9.9884,0;.3656,10.7458,0;-.9273,8.4886,0;1.676,10.0021,0;1.2491,6.2375,0;.4458,-2.5574,0;2.4394,-.8878,0;3.9944,-6.7948,0;5.988,-5.1253,0;2.5502,6.9956,0;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;-2.1652,3.373,0;-2.4892,3.9286,0;.2308,3.9366,0;-.09,3.3791,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.4914,4.7597,0;-2.1737,5.3176,0;-.0929,5.3237,0;.2281,4.7677,0;-.321,-.3833,0;-1.4474,2.9645,0;6.6904,-6.2508,0;6.8631,-7.2357,0;7.2692,-6.6569,0;.2587,-1.0877,0;1.0254,-.4456,0;.3221,2.3928,0;

Duplicates CHEMBL109051_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109051_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109051_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109051_p7.sdf

Formula	C₃₅H₃₈FN₂O₄S
MW	601.76
InChIKey	XVOCHVRQMXWEQB-JOWWBMKSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	81
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	86
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.34
logP	7.5504
PSA	76.5
MR	175.444
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.17025
PM7_Total_Energy_ev	-7001.06378
PM7_Electronic_Energy_ev	-69052.40647
PM7_Dipole_Debye	10.9179
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.12
PM7_LUMO_Energy_ev	-3.752
PM7_COSMO_Area_square_ang	590.77
PM7_COSMO_Volue_cubic_ang	719.06
PM7_Electron_Affinity_ev	3.752
PM7_Ionization_Energy_ev	11.12
PM7_Energy_Gap_ev	7.368
PM7_Global_Hardness_ev	3.684
PM7_Global_Softness_ev	0.2714440825190011
PM7_Chemical_Potential_ev	-7.436
PM7_Electronigativity_ev	7.436
PM7_Back_Donation_Energy_ev	-0.921
PM7_Electrophilicity_ev	7.504627578718784
OPENEYE_Name	(4-fluoro-1-naphthyl)-[4-[4-[[4-(4-methoxyphenyl)sulfonylphenyl]methyl]piperidin-1-ium-1-yl]-1-piperidyl]methanone
SMILES	c1ccc2c(c1)c(ccc2F)C(=O)N3CCC(CC3)[NH+]4CCC(CC4)Cc5ccc(cc5)S(=O)(=O)c6ccc(cc6)OC
Canonical_SMILES	COc1ccc(cc1)S(=O)(=O)c1ccc(cc1)C[C@@H]1CC[N@H+](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/p+1/fC35H38FN2O4S/h37H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/CRV:43.6/rA:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s37;/rC:-.5009,9.7403,0;.3686,10.2458,0;-.495,8.7398,0;1.2438,9.7508,0;1.2476,6.7375,0;.9384,-2.4717,0;2.2686,-1.3578,0;4.1652,-6.3248,0;5.4954,-5.2109,0;2.1164,7.2441,0;1.5838,-3.2424,0;2.914,-2.1284,0;3.5198,-5.5542,0;4.85,-4.4402,0;.3723,8.2386,0;1.241,8.7453,0;.3766,7.2386,0;1.2841,-1.5333,0;5.1497,-6.1493,0;2.1141,8.2518,0;2.5749,-3.0746,0;3.859,-4.608,0;-1.1363,6.3591,0;-.8675,.4975,0;.8675,.4975,0;-1.9965,3.8437,0;-.2615,3.8488,0;-.8675,1.5027,0;.8675,1.5027,0;-1.9994,4.8489,0;-.2644,4.854,0;;-1.1275,3.3488,0;6.7767,-6.7432,0;.642,-.7667,0;-1.1334,5.3592,0;0,2.0104,0;-2.0038,6.8566,0;3.9836,-3.1993,0;2.4502,-4.4833,0;5.7918,-6.9159,0;2.9772,8.7568,0;3.2169,-3.8413,0;-.935,9.9884,0;.3656,10.7458,0;-.9273,8.4886,0;1.676,10.0021,0;1.2491,6.2375,0;.4458,-2.5574,0;2.4394,-.8878,0;3.9944,-6.7948,0;5.988,-5.1253,0;2.5502,6.9956,0;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;-2.1652,3.373,0;-2.4892,3.9286,0;.2308,3.9366,0;-.09,3.3791,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.4914,4.7597,0;-2.1737,5.3176,0;-.0929,5.3237,0;.2281,4.7677,0;-.321,-.3833,0;-1.4474,2.9645,0;6.6904,-6.2508,0;6.8631,-7.2357,0;7.2692,-6.6569,0;.2587,-1.0877,0;1.0254,-.4456,0;.3221,2.3928,0;
Duplicates	CHEMBL109051_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109051_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109051_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109051_p7.sdf