CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186087_p7 (2527918)

Formula C₃₄H₄₉FN₃O₃

MW 566.78

InChIKey USXQQGBLRCFGRX-SAKAWHDBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 91

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 94

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 7.09

logP 6.7628

PSA 68.35

MR 174.8

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.6466

PM7_Total_Energy_ev -6739.8779

PM7_Electronic_Energy_ev -75607.71723

PM7_Dipole_Debye 22.34102

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.658

PM7_LUMO_Energy_ev -3.862

PM7_COSMO_Area_square_ang 544.06

PM7_COSMO_Volue_cubic_ang 741.22

PM7_Electron_Affinity_ev 3.862

PM7_Ionization_Energy_ev 9.658

PM7_Energy_Gap_ev 5.796

PM7_Global_Hardness_ev 2.898

PM7_Global_Softness_ev 0.3450655624568668

PM7_Chemical_Potential_ev -6.76

PM7_Electronigativity_ev 6.76

PM7_Back_Donation_Energy_ev -0.7245

PM7_Electrophilicity_ev 7.884334023464458

OPENEYE_Name (2~{S})-2-~{tert}-butoxy-2-[4-(4,4-dimethyl-1-piperidyl)-5-[(1~{S})-1-[3-(4-fluorophenyl)propyl]-1,2,3,6-tetrahydropyridin-1-ium-4-yl]-2,6-dimethyl-pyridin-1-ium-3-yl]acetate

SMILES c1cc(ccc1CCC[NH+]2CC=C(CC2)c3c(c(c([nH+]c3C)C)C(C(=O)[O-])OC(C)(C)C)N4CCC(CC4)(C)C)F

Canonical_SMILES OC(=O)[C@H](c1c(C)[nH+]c(c(c1N1CCC(CC1)(C)C)C1=CC[N@H+](CC1)CCCc1ccc(cc1)F)C)OC(C)(C)C

InChI 1/C34H48FN3O3/c1-23-28(26-14-19-37(20-15-26)18-8-9-25-10-12-27(35)13-11-25)30(38-21-16-34(6,7)17-22-38)29(24(2)36-23)31(32(39)40)41-33(3,4)5/h10-14,31H,8-9,15-22H2,1-7H3,(H,39,40)/p+1/fC34H49FN3O3/h36-37H/q+1

InChI_3D 1S/C34H48FN3O3/c1-23-28(26-14-19-37(20-15-26)18-8-9-25-10-12-27(35)13-11-25)30(38-21-16-34(6,7)17-22-38)29(24(2)36-23)31(32(39)40)41-33(3,4)5/h10-14,31H,8-9,15-22H2,1-7H3,(H,39,40)/p+2/t31-/m0/s1

AuxInfo 1/1/N:23,24,27,28,29,25,26,31,30,1,2,3,4,12,16,17,18,32,15,19,20,21,10,11,6,13,9,5,7,8,33,14,34,22,41,35,37,36,38,39,40/E:(3,4,5)(6,7)(10,11)(12,13)(16,17)(21,22)(39,40)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+OO-OFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;d5s7;s3d4;s5;d7;;s5d12;;s12;s13;;;s16;s17;s18;s17s18;s10;s11;s22;s22;;;;s6;s30;s31;s7s14;s27s28s29;d10s11;s8s20s21;s15s19s32;d14;s14;s33s34;s9;s1;s2;s3;s4;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s35;s37;/rC:-5.0831,-6.6185,0;-6.7154,-6.0307,0;-5.4236,-7.5642,0;-7.056,-6.9764,0;-.8675,.4975,0;-5.7307,-5.8565,0;.8675,.4975,0;;-6.4118,-7.748,0;-.8675,1.5027,0;.8675,1.5027,0;-2.3774,-1.3797,0;-2.3818,-.3797,0;2.2341,.8615,0;-3.2472,-1.8836,0;-3.2471,.1216,0;-.8675,-3.2629,0;.8675,-3.2629,0;-4.1169,-.3823,0;-.8675,-2.2577,0;.8675,-2.2577,0;0,-3.7604,0;-1.735,2.0001,0;2.3856,2.3732,0;1.1236,-5.1021,0;-1.1236,-5.1021,0;4.3287,-1.5075,0;3.9647,-.141,0;2.9621,-1.8716,0;-5.3919,-4.9156,0;-5.0531,-3.9748,0;-4.7143,-3.0339,0;1.7328,-.0038,0;3.4634,-1.0063,0;0,2.0104,0;0,-1.75,0;-4.1214,-1.3874,0;1.7353,1.7283,0;3.2341,.8601,0;2.5981,-.505,0;-6.7506,-8.6888,0;-4.5911,-6.5293,0;-7.0376,-5.6483,0;-5.0998,-7.9452,0;-7.5484,-7.0635,0;-1.9437,-1.6285,0;-2.9245,-2.2655,0;-3.5665,-2.2683,0;-3.5687,.5044,0;-2.9255,.5044,0;-1.0376,-3.7331,0;-1.36,-3.1766,0;1.36,-3.1766,0;1.0376,-3.7331,0;-4.6095,-.4679,0;-4.2877,.0876,0;-1.3597,-2.3455,0;-1.0404,-1.7885,0;1.0404,-1.7885,0;1.3597,-2.3455,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;1.5069,-4.781,0;.7402,-5.4231,0;1.4446,-5.4854,0;-.7402,-5.4231,0;-1.5069,-4.781,0;-1.4446,-5.4854,0;4.0781,-1.9402,0;4.5793,-1.0749,0;4.7613,-1.7581,0;3.532,.1097,0;4.3973,-.3916,0;4.2153,.2917,0;2.5295,-1.6209,0;3.3948,-2.1222,0;2.7115,-2.3042,0;-5.8623,-4.7462,0;-4.9215,-5.085,0;-5.5235,-3.8054,0;-4.5827,-4.1442,0;-5.1847,-2.8645,0;-4.2439,-3.2033,0;1.4822,-.4364,0;0,2.5104,0;-4.6137,-1.3003,0;

Duplicates CHEMBL5186087_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186087_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186087_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186087_p7.sdf

Formula	C₃₄H₄₉FN₃O₃
MW	566.78
InChIKey	USXQQGBLRCFGRX-SAKAWHDBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	91
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	94
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	7.09
logP	6.7628
PSA	68.35
MR	174.8
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.6466
PM7_Total_Energy_ev	-6739.8779
PM7_Electronic_Energy_ev	-75607.71723
PM7_Dipole_Debye	22.34102
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.658
PM7_LUMO_Energy_ev	-3.862
PM7_COSMO_Area_square_ang	544.06
PM7_COSMO_Volue_cubic_ang	741.22
PM7_Electron_Affinity_ev	3.862
PM7_Ionization_Energy_ev	9.658
PM7_Energy_Gap_ev	5.796
PM7_Global_Hardness_ev	2.898
PM7_Global_Softness_ev	0.3450655624568668
PM7_Chemical_Potential_ev	-6.76
PM7_Electronigativity_ev	6.76
PM7_Back_Donation_Energy_ev	-0.7245
PM7_Electrophilicity_ev	7.884334023464458
OPENEYE_Name	(2~{S})-2-~{tert}-butoxy-2-[4-(4,4-dimethyl-1-piperidyl)-5-[(1~{S})-1-[3-(4-fluorophenyl)propyl]-1,2,3,6-tetrahydropyridin-1-ium-4-yl]-2,6-dimethyl-pyridin-1-ium-3-yl]acetate
SMILES	c1cc(ccc1CCC[NH+]2CC=C(CC2)c3c(c(c([nH+]c3C)C)C(C(=O)[O-])OC(C)(C)C)N4CCC(CC4)(C)C)F
Canonical_SMILES	OC(=O)[C@H](c1c(C)[nH+]c(c(c1N1CCC(CC1)(C)C)C1=CC[N@H+](CC1)CCCc1ccc(cc1)F)C)OC(C)(C)C
InChI	1/C34H48FN3O3/c1-23-28(26-14-19-37(20-15-26)18-8-9-25-10-12-27(35)13-11-25)30(38-21-16-34(6,7)17-22-38)29(24(2)36-23)31(32(39)40)41-33(3,4)5/h10-14,31H,8-9,15-22H2,1-7H3,(H,39,40)/p+1/fC34H49FN3O3/h36-37H/q+1
InChI_3D	1S/C34H48FN3O3/c1-23-28(26-14-19-37(20-15-26)18-8-9-25-10-12-27(35)13-11-25)30(38-21-16-34(6,7)17-22-38)29(24(2)36-23)31(32(39)40)41-33(3,4)5/h10-14,31H,8-9,15-22H2,1-7H3,(H,39,40)/p+2/t31-/m0/s1
AuxInfo	1/1/N:23,24,27,28,29,25,26,31,30,1,2,3,4,12,16,17,18,32,15,19,20,21,10,11,6,13,9,5,7,8,33,14,34,22,41,35,37,36,38,39,40/E:(3,4,5)(6,7)(10,11)(12,13)(16,17)(21,22)(39,40)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+OO-OFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;d5s7;s3d4;s5;d7;;s5d12;;s12;s13;;;s16;s17;s18;s17s18;s10;s11;s22;s22;;;;s6;s30;s31;s7s14;s27s28s29;d10s11;s8s20s21;s15s19s32;d14;s14;s33s34;s9;s1;s2;s3;s4;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s35;s37;/rC:-5.0831,-6.6185,0;-6.7154,-6.0307,0;-5.4236,-7.5642,0;-7.056,-6.9764,0;-.8675,.4975,0;-5.7307,-5.8565,0;.8675,.4975,0;;-6.4118,-7.748,0;-.8675,1.5027,0;.8675,1.5027,0;-2.3774,-1.3797,0;-2.3818,-.3797,0;2.2341,.8615,0;-3.2472,-1.8836,0;-3.2471,.1216,0;-.8675,-3.2629,0;.8675,-3.2629,0;-4.1169,-.3823,0;-.8675,-2.2577,0;.8675,-2.2577,0;0,-3.7604,0;-1.735,2.0001,0;2.3856,2.3732,0;1.1236,-5.1021,0;-1.1236,-5.1021,0;4.3287,-1.5075,0;3.9647,-.141,0;2.9621,-1.8716,0;-5.3919,-4.9156,0;-5.0531,-3.9748,0;-4.7143,-3.0339,0;1.7328,-.0038,0;3.4634,-1.0063,0;0,2.0104,0;0,-1.75,0;-4.1214,-1.3874,0;1.7353,1.7283,0;3.2341,.8601,0;2.5981,-.505,0;-6.7506,-8.6888,0;-4.5911,-6.5293,0;-7.0376,-5.6483,0;-5.0998,-7.9452,0;-7.5484,-7.0635,0;-1.9437,-1.6285,0;-2.9245,-2.2655,0;-3.5665,-2.2683,0;-3.5687,.5044,0;-2.9255,.5044,0;-1.0376,-3.7331,0;-1.36,-3.1766,0;1.36,-3.1766,0;1.0376,-3.7331,0;-4.6095,-.4679,0;-4.2877,.0876,0;-1.3597,-2.3455,0;-1.0404,-1.7885,0;1.0404,-1.7885,0;1.3597,-2.3455,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;1.5069,-4.781,0;.7402,-5.4231,0;1.4446,-5.4854,0;-.7402,-5.4231,0;-1.5069,-4.781,0;-1.4446,-5.4854,0;4.0781,-1.9402,0;4.5793,-1.0749,0;4.7613,-1.7581,0;3.532,.1097,0;4.3973,-.3916,0;4.2153,.2917,0;2.5295,-1.6209,0;3.3948,-2.1222,0;2.7115,-2.3042,0;-5.8623,-4.7462,0;-4.9215,-5.085,0;-5.5235,-3.8054,0;-4.5827,-4.1442,0;-5.1847,-2.8645,0;-4.2439,-3.2033,0;1.4822,-.4364,0;0,2.5104,0;-4.6137,-1.3003,0;
Duplicates	CHEMBL5186087_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186087_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186087_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186087_p7.sdf