CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186087_p0 (2527917)

Formula C₃₄H₄₈FN₃O₃

MW 565.77

InChIKey USXQQGBLRCFGRX-TVVGNCBLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 92

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.28

logP 7.1295

PSA 65.9

MR 172.943

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.44835

PM7_Total_Energy_ev -6734.82958

PM7_Electronic_Energy_ev -74532.20034

PM7_Dipole_Debye 3.83425

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.205

PM7_LUMO_Energy_ev -0.07

PM7_COSMO_Area_square_ang 549.84

PM7_COSMO_Volue_cubic_ang 738.61

PM7_Electron_Affinity_ev 0.07

PM7_Ionization_Energy_ev 8.205

PM7_Energy_Gap_ev 8.135

PM7_Global_Hardness_ev 4.0675

PM7_Global_Softness_ev 0.24585125998770743

PM7_Chemical_Potential_ev -4.1375

PM7_Electronigativity_ev 4.1375

PM7_Back_Donation_Energy_ev -1.016875

PM7_Electrophilicity_ev 2.1043523355869698

OPENEYE_Name (2~{S})-2-~{tert}-butoxy-2-[4-(4,4-dimethyl-1-piperidyl)-5-[(1~{S})-1-[3-(4-fluorophenyl)propyl]-3,6-dihydro-2~{H}-pyridin-4-yl]-2,6-dimethyl-3-pyridyl]acetic acid

SMILES c1cc(ccc1CCCN2CC=C(CC2)c3c(c(c(nc3C)C)C(C(=O)O)OC(C)(C)C)N4CCC(CC4)(C)C)F

Canonical_SMILES OC(=O)[C@H](c1c(C)nc(c(c1N1CCC(CC1)(C)C)C1=CCN(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)/f/h39H

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)/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:23,24,27,28,29,25,26,31,30,1,2,3,4,12,16,17,18,32,15,19,20,21,10,11,6,13,9,5,7,8,33,14,34,22,41,35,37,36,39,38,40/E:(3,4,5)(6,7)(10,11)(12,13)(16,17)(21,22)/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s39;/rC:-7.5782,-4.3925,0;-8.4479,-2.8912,0;-8.448,-4.8963,0;-9.3177,-3.395,0;-.8675,.4975,0;-7.5826,-3.3924,0;.8675,.4975,0;;-9.3222,-4.4002,0;-.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;-6.7173,-2.8912,0;-5.852,-2.3899,0;-4.9867,-1.8887,0;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;-10.1875,-4.9014,0;-7.1445,-4.6412,0;-8.4479,-2.3912,0;-8.4458,-5.3963,0;-9.7503,-3.1444,0;-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;-6.9679,-2.4585,0;-6.4666,-3.3238,0;-6.1026,-1.9573,0;-5.6013,-2.8226,0;-5.2373,-1.456,0;-4.736,-2.3213,0;1.4822,-.4364,0;3.4847,1.2927,0;

Duplicates CHEMBL5186087_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186087_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186087_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186087_p0.sdf

Formula	C₃₄H₄₈FN₃O₃
MW	565.77
InChIKey	USXQQGBLRCFGRX-TVVGNCBLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	92
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.28
logP	7.1295
PSA	65.9
MR	172.943
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.44835
PM7_Total_Energy_ev	-6734.82958
PM7_Electronic_Energy_ev	-74532.20034
PM7_Dipole_Debye	3.83425
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.205
PM7_LUMO_Energy_ev	-0.07
PM7_COSMO_Area_square_ang	549.84
PM7_COSMO_Volue_cubic_ang	738.61
PM7_Electron_Affinity_ev	0.07
PM7_Ionization_Energy_ev	8.205
PM7_Energy_Gap_ev	8.135
PM7_Global_Hardness_ev	4.0675
PM7_Global_Softness_ev	0.24585125998770743
PM7_Chemical_Potential_ev	-4.1375
PM7_Electronigativity_ev	4.1375
PM7_Back_Donation_Energy_ev	-1.016875
PM7_Electrophilicity_ev	2.1043523355869698
OPENEYE_Name	(2~{S})-2-~{tert}-butoxy-2-[4-(4,4-dimethyl-1-piperidyl)-5-[(1~{S})-1-[3-(4-fluorophenyl)propyl]-3,6-dihydro-2~{H}-pyridin-4-yl]-2,6-dimethyl-3-pyridyl]acetic acid
SMILES	c1cc(ccc1CCCN2CC=C(CC2)c3c(c(c(nc3C)C)C(C(=O)O)OC(C)(C)C)N4CCC(CC4)(C)C)F
Canonical_SMILES	OC(=O)[C@H](c1c(C)nc(c(c1N1CCC(CC1)(C)C)C1=CCN(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)/f/h39H
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)/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:23,24,27,28,29,25,26,31,30,1,2,3,4,12,16,17,18,32,15,19,20,21,10,11,6,13,9,5,7,8,33,14,34,22,41,35,37,36,39,38,40/E:(3,4,5)(6,7)(10,11)(12,13)(16,17)(21,22)/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s39;/rC:-7.5782,-4.3925,0;-8.4479,-2.8912,0;-8.448,-4.8963,0;-9.3177,-3.395,0;-.8675,.4975,0;-7.5826,-3.3924,0;.8675,.4975,0;;-9.3222,-4.4002,0;-.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;-6.7173,-2.8912,0;-5.852,-2.3899,0;-4.9867,-1.8887,0;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;-10.1875,-4.9014,0;-7.1445,-4.6412,0;-8.4479,-2.3912,0;-8.4458,-5.3963,0;-9.7503,-3.1444,0;-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;-6.9679,-2.4585,0;-6.4666,-3.3238,0;-6.1026,-1.9573,0;-5.6013,-2.8226,0;-5.2373,-1.456,0;-4.736,-2.3213,0;1.4822,-.4364,0;3.4847,1.2927,0;
Duplicates	CHEMBL5186087_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186087_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186087_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186087_p0.sdf