CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198694 (2541617)

Formula C₃₄H₄₁FN₄O₄

MW 588.72

InChIKey XUMLPTOIYGUJPT-JGQOHXQGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 88

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 6.86

logP 7.0975

PSA 89.19

MR 169.832

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.05194

PM7_Total_Energy_ev -7119.77475

PM7_Electronic_Energy_ev -79448.70329

PM7_Dipole_Debye 7.83509

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.331

PM7_LUMO_Energy_ev -0.577

PM7_COSMO_Area_square_ang 520.49

PM7_COSMO_Volue_cubic_ang 744.25

PM7_Electron_Affinity_ev 0.577

PM7_Ionization_Energy_ev 8.331

PM7_Energy_Gap_ev 7.754

PM7_Global_Hardness_ev 3.877

PM7_Global_Softness_ev 0.25793139025019346

PM7_Chemical_Potential_ev -4.454

PM7_Electronigativity_ev 4.454

PM7_Back_Donation_Energy_ev -0.96925

PM7_Electrophilicity_ev 2.5584364199123035

OPENEYE_Name (2~{S})-2-~{tert}-butoxy-2-[5-(4,4-dimethyl-1-piperidyl)-4-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-7-methyl-triazolo[1,5-a]pyridin-6-yl]acetic acid

SMILES c1cc(ccc1c2c3cnnn3c(c(c2N4CCC(CC4)(C)C)C(C(=O)O)OC(C)(C)C)C)OCCc5ccc(cc5)F

Canonical_SMILES OC(=O)[C@H](c1c(N2CCC(CC2)(C)C)c(c2ccc(cc2)OCCc2ccc(cc2)F)c2n(c1C)nnc2)OC(C)(C)C

InChI 1/C34H41FN4O4/c1-22-28(31(32(40)41)43-33(2,3)4)30(38-18-16-34(5,6)17-19-38)29(27-21-36-37-39(22)27)24-9-13-26(14-10-24)42-20-15-23-7-11-25(35)12-8-23/h7-14,21,31H,15-20H2,1-6H3,(H,40,41)/f/h40H

InChI_3D 1S/C34H41FN4O4/c1-22-28(31(32(40)41)43-33(2,3)4)30(38-18-16-34(5,6)17-19-38)29(27-21-36-37-39(22)27)24-9-13-26(14-10-24)42-20-15-23-7-11-25(35)12-8-23/h7-14,21,31H,15-20H2,1-6H3,(H,40,41)/t31-/m0/s1

AuxInfo 1/1/N:25,28,29,30,26,27,3,4,1,2,7,8,5,6,31,20,21,22,23,32,9,18,11,10,13,12,14,16,15,17,33,19,34,24,43,35,36,38,37,39,40,41,42/E:(2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(40,41)/F:25,28,29,30,26,27,3,4,1,2,7,8,5,6,31,20,21,22,23,32,9,18,11,10,13,12,14,16,15,17,33,19,34,24,43,35,36,38,37,40,39,41,42/E:(2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s3d4;s5d6;s7d8;d9;s10s14;;d15s16;d16;;;;s20;s21;s20s21;s18;s24;s24;;;;s11;s31;s16s19;s28s29s30;s9;d35;s14s18s36;s17s22s23;d19;s19;s12s32;s33s34;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s40;/rC:.0005,3.7612,0;1.7355,3.7612,0;-2.5947,7.2716,0;-1.7272,8.7741,0;.0005,4.7664,0;1.7355,4.7664,0;-3.4652,7.7742,0;-2.5977,9.2767,0;2.6938,1.3168,0;.868,3.2637,0;-1.7301,7.7741,0;.868,5.2741,0;-3.4711,8.7793,0;1.736,1.0058,0;.868,1.5137,0;;0,1.0058,0;.868,-.4979,0;-1.0131,-1.7424,0;-1.7483,3.0084,0;-2.6114,1.5034,0;-.8763,2.5084,0;-1.7395,1.0033,0;-2.6115,2.5034,0;.8674,-1.4979,0;-4.3343,2.1962,0;-3.2164,4.1455,0;-4.1103,-2.3808,0;-3.7462,-1.0142,0;-2.7438,-2.7449,0;-.864,7.2741,0;.002,6.7741,0;-1.5143,-.8771,0;-3.245,-1.8796,0;3.2858,.5022,0;2.6938,-.3126,0;1.736,-.0013,0;-.8675,1.5033,0;-.0131,-1.741,0;-1.5119,-2.6092,0;.868,6.2741,0;-2.3796,-1.3783,0;-4.3372,9.2793,0;-.4321,3.5106,0;2.1682,3.5106,0;-2.5939,6.7716,0;-1.2938,9.0235,0;-.4332,5.0151,0;2.1692,5.0151,0;-3.8975,7.5229,0;-2.5962,9.7767,0;2.8483,1.7923,0;-2.0716,3.3899,0;-1.4284,3.3927,0;-2.7815,1.0332,0;-3.1039,1.5897,0;-.7076,2.9791,0;-.3833,2.4249,0;-1.4185,.62,0;-2.0605,.62,0;1.3674,-1.4982,0;.8672,-1.9979,0;.3674,-1.4976,0;-4.4221,2.6884,0;-4.2465,1.7039,0;-4.8265,2.1084,0;-2.7472,4.3184,0;-3.6855,3.9727,0;-3.3892,4.6147,0;-4.3609,-1.9481,0;-3.8597,-2.8134,0;-4.5429,-2.6314,0;-3.3135,-.7636,0;-4.1788,-1.2648,0;-3.9968,-.5816,0;-2.3111,-2.4943,0;-3.1764,-2.9955,0;-2.4931,-3.1775,0;-.614,7.7071,0;-1.114,6.8411,0;.252,7.2071,0;-.248,6.3411,0;-1.7649,-.4445,0;-1.2613,-3.0418,0;

Duplicates CHEMBL5198694

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198694.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198694.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198694.sdf

Formula	C₃₄H₄₁FN₄O₄
MW	588.72
InChIKey	XUMLPTOIYGUJPT-JGQOHXQGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	88
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	6.86
logP	7.0975
PSA	89.19
MR	169.832
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.05194
PM7_Total_Energy_ev	-7119.77475
PM7_Electronic_Energy_ev	-79448.70329
PM7_Dipole_Debye	7.83509
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.331
PM7_LUMO_Energy_ev	-0.577
PM7_COSMO_Area_square_ang	520.49
PM7_COSMO_Volue_cubic_ang	744.25
PM7_Electron_Affinity_ev	0.577
PM7_Ionization_Energy_ev	8.331
PM7_Energy_Gap_ev	7.754
PM7_Global_Hardness_ev	3.877
PM7_Global_Softness_ev	0.25793139025019346
PM7_Chemical_Potential_ev	-4.454
PM7_Electronigativity_ev	4.454
PM7_Back_Donation_Energy_ev	-0.96925
PM7_Electrophilicity_ev	2.5584364199123035
OPENEYE_Name	(2~{S})-2-~{tert}-butoxy-2-[5-(4,4-dimethyl-1-piperidyl)-4-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-7-methyl-triazolo[1,5-a]pyridin-6-yl]acetic acid
SMILES	c1cc(ccc1c2c3cnnn3c(c(c2N4CCC(CC4)(C)C)C(C(=O)O)OC(C)(C)C)C)OCCc5ccc(cc5)F
Canonical_SMILES	OC(=O)[C@H](c1c(N2CCC(CC2)(C)C)c(c2ccc(cc2)OCCc2ccc(cc2)F)c2n(c1C)nnc2)OC(C)(C)C
InChI	1/C34H41FN4O4/c1-22-28(31(32(40)41)43-33(2,3)4)30(38-18-16-34(5,6)17-19-38)29(27-21-36-37-39(22)27)24-9-13-26(14-10-24)42-20-15-23-7-11-25(35)12-8-23/h7-14,21,31H,15-20H2,1-6H3,(H,40,41)/f/h40H
InChI_3D	1S/C34H41FN4O4/c1-22-28(31(32(40)41)43-33(2,3)4)30(38-18-16-34(5,6)17-19-38)29(27-21-36-37-39(22)27)24-9-13-26(14-10-24)42-20-15-23-7-11-25(35)12-8-23/h7-14,21,31H,15-20H2,1-6H3,(H,40,41)/t31-/m0/s1
AuxInfo	1/1/N:25,28,29,30,26,27,3,4,1,2,7,8,5,6,31,20,21,22,23,32,9,18,11,10,13,12,14,16,15,17,33,19,34,24,43,35,36,38,37,39,40,41,42/E:(2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(40,41)/F:25,28,29,30,26,27,3,4,1,2,7,8,5,6,31,20,21,22,23,32,9,18,11,10,13,12,14,16,15,17,33,19,34,24,43,35,36,38,37,40,39,41,42/E:(2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s3d4;s5d6;s7d8;d9;s10s14;;d15s16;d16;;;;s20;s21;s20s21;s18;s24;s24;;;;s11;s31;s16s19;s28s29s30;s9;d35;s14s18s36;s17s22s23;d19;s19;s12s32;s33s34;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s40;/rC:.0005,3.7612,0;1.7355,3.7612,0;-2.5947,7.2716,0;-1.7272,8.7741,0;.0005,4.7664,0;1.7355,4.7664,0;-3.4652,7.7742,0;-2.5977,9.2767,0;2.6938,1.3168,0;.868,3.2637,0;-1.7301,7.7741,0;.868,5.2741,0;-3.4711,8.7793,0;1.736,1.0058,0;.868,1.5137,0;;0,1.0058,0;.868,-.4979,0;-1.0131,-1.7424,0;-1.7483,3.0084,0;-2.6114,1.5034,0;-.8763,2.5084,0;-1.7395,1.0033,0;-2.6115,2.5034,0;.8674,-1.4979,0;-4.3343,2.1962,0;-3.2164,4.1455,0;-4.1103,-2.3808,0;-3.7462,-1.0142,0;-2.7438,-2.7449,0;-.864,7.2741,0;.002,6.7741,0;-1.5143,-.8771,0;-3.245,-1.8796,0;3.2858,.5022,0;2.6938,-.3126,0;1.736,-.0013,0;-.8675,1.5033,0;-.0131,-1.741,0;-1.5119,-2.6092,0;.868,6.2741,0;-2.3796,-1.3783,0;-4.3372,9.2793,0;-.4321,3.5106,0;2.1682,3.5106,0;-2.5939,6.7716,0;-1.2938,9.0235,0;-.4332,5.0151,0;2.1692,5.0151,0;-3.8975,7.5229,0;-2.5962,9.7767,0;2.8483,1.7923,0;-2.0716,3.3899,0;-1.4284,3.3927,0;-2.7815,1.0332,0;-3.1039,1.5897,0;-.7076,2.9791,0;-.3833,2.4249,0;-1.4185,.62,0;-2.0605,.62,0;1.3674,-1.4982,0;.8672,-1.9979,0;.3674,-1.4976,0;-4.4221,2.6884,0;-4.2465,1.7039,0;-4.8265,2.1084,0;-2.7472,4.3184,0;-3.6855,3.9727,0;-3.3892,4.6147,0;-4.3609,-1.9481,0;-3.8597,-2.8134,0;-4.5429,-2.6314,0;-3.3135,-.7636,0;-4.1788,-1.2648,0;-3.9968,-.5816,0;-2.3111,-2.4943,0;-3.1764,-2.9955,0;-2.4931,-3.1775,0;-.614,7.7071,0;-1.114,6.8411,0;.252,7.2071,0;-.248,6.3411,0;-1.7649,-.4445,0;-1.2613,-3.0418,0;
Duplicates	CHEMBL5198694
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198694.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198694.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198694.sdf