CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190602 (2532840)

Formula C₃₁H₃₈FN₃O₈

MW 599.66

InChIKey PCWYGGAOOCPOKS-WWXRYIHZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 43

Number_Rings 2

Number_Bonds 82

Rotat_Bonds 21

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.8

logP 4.4521

PSA 149.13

MR 156.301

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -350.80582

PM7_Total_Energy_ev -7708.32102

PM7_Electronic_Energy_ev -72417.94088

PM7_Dipole_Debye 5.78531

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.416

PM7_LUMO_Energy_ev -0.968

PM7_COSMO_Area_square_ang 625.18

PM7_COSMO_Volue_cubic_ang 733.26

PM7_Electron_Affinity_ev 0.968

PM7_Ionization_Energy_ev 9.416

PM7_Energy_Gap_ev 8.448

PM7_Global_Hardness_ev 4.224

PM7_Global_Softness_ev 0.23674242424242425

PM7_Chemical_Potential_ev -5.192

PM7_Electronigativity_ev 5.192

PM7_Back_Donation_Energy_ev -1.056

PM7_Electrophilicity_ev 3.190916666666667

OPENEYE_Name diethyl (2~{R})-2-[[(2~{S})-2-[[2-[[(~{E})-3-[4-(4-fluorophenoxy)phenyl]prop-2-enoyl]amino]acetyl]amino]-3-methyl-butanoyl]amino]pentanedioate

SMILES c1cc(ccc1C=CC(=O)NCC(=O)NC(C(=O)NC(C(=O)OCC)CCC(=O)OCC)C(C)C)Oc2ccc(cc2)F

Canonical_SMILES CCOC(=O)[C@H](NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)/C=C/c1ccc(cc1)Oc1ccc(cc1)F)CCC(=O)OCC

InChI 1/C31H38FN3O8/c1-5-41-28(38)18-16-25(31(40)42-6-2)34-30(39)29(20(3)4)35-27(37)19-33-26(36)17-9-21-7-12-23(13-8-21)43-24-14-10-22(32)11-15-24/h7-15,17,20,25,29H,5-6,16,18-19H2,1-4H3,(H,33,36)(H,34,39)(H,35,37)/f/h33-35H

InChI_3D 1S/C31H38FN3O8/c1-5-41-28(38)18-16-25(31(40)42-6-2)34-30(39)29(20(3)4)35-27(37)19-33-26(36)17-9-21-7-12-23(13-8-21)43-24-14-10-22(32)11-15-24/h7-15,17,20,25,29H,5-6,16,18-19H2,1-4H3,(H,33,36)(H,34,39)(H,35,37)/b17-9+/t25-,29+/m1/s1

AuxInfo 1/1/N:20,21,22,23,27,28,1,2,13,7,8,3,4,5,6,26,14,25,24,31,9,12,10,11,30,15,16,18,29,17,19,43,32,34,33,35,36,38,37,39,41,42,40/E:(3,4)(7,8)(10,11)(12,13)(14,15)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;s9;w13;s14;;;;;;;;;s16;s18;s25;s20;s21;s17;s19s26;s22s23s29;s15s24;s16s29;s17s30;d15;d16;d17;d18;d19;s10s11;s18s27;s19s28;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s34;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7306,3.7579,0;-.8631,5.2604,0;-2.6012,4.2605,0;-1.7337,5.763,0;;0,2.0104,0;-.866,4.2604,0;-2.6071,5.2656,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;0,-5,0;-1.866,-6.5,0;-6.366,-7.366,0;-3.366,-8.366,0;-8.866,-8.232,0;-4.2321,-10.866,0;.134,-7.5,0;1.134,-6.5,0;0,-4,0;-5.366,-7.366,0;-4.366,-7.366,0;-7.866,-8.232,0;-4.2321,-9.866,0;-.866,-6.5,0;-3.366,-7.366,0;.134,-6.5,0;0,-3,0;-.866,-5.5,0;-2.366,-7.366,0;1.7321,-3,0;.866,-5.5,0;-2.366,-5.634,0;-6.866,-6.5,0;-2.5,-8.866,0;0,3.7604,0;-6.866,-8.232,0;-4.2321,-8.866,0;-3.4731,5.7656,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7299,3.2579,0;-.4297,5.5098,0;-3.0334,4.0092,0;-1.7322,6.263,0;-.433,-1.25,0;1.299,-1.25,0;-8.866,-8.732,0;-8.866,-7.732,0;-9.366,-8.232,0;-4.7321,-10.866,0;-3.7321,-10.866,0;-4.2321,-11.366,0;-.366,-7.5,0;.634,-7.5,0;.134,-8,0;1.134,-7,0;1.134,-6,0;1.634,-6.5,0;.5,-4,0;-.5,-4,0;-5.366,-6.866,0;-5.366,-7.866,0;-4.366,-7.866,0;-4.366,-6.866,0;-7.866,-7.732,0;-7.866,-8.732,0;-3.7321,-9.866,0;-4.7321,-9.866,0;-.866,-7,0;-3.366,-6.866,0;.134,-6,0;-.433,-2.75,0;-1.299,-5.25,0;-2.116,-7.799,0;

Duplicates CHEMBL5190602

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190602.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190602.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190602.sdf

Formula	C₃₁H₃₈FN₃O₈
MW	599.66
InChIKey	PCWYGGAOOCPOKS-WWXRYIHZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	43
Number_Rings	2
Number_Bonds	82
Rotat_Bonds	21
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.8
logP	4.4521
PSA	149.13
MR	156.301
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-350.80582
PM7_Total_Energy_ev	-7708.32102
PM7_Electronic_Energy_ev	-72417.94088
PM7_Dipole_Debye	5.78531
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.416
PM7_LUMO_Energy_ev	-0.968
PM7_COSMO_Area_square_ang	625.18
PM7_COSMO_Volue_cubic_ang	733.26
PM7_Electron_Affinity_ev	0.968
PM7_Ionization_Energy_ev	9.416
PM7_Energy_Gap_ev	8.448
PM7_Global_Hardness_ev	4.224
PM7_Global_Softness_ev	0.23674242424242425
PM7_Chemical_Potential_ev	-5.192
PM7_Electronigativity_ev	5.192
PM7_Back_Donation_Energy_ev	-1.056
PM7_Electrophilicity_ev	3.190916666666667
OPENEYE_Name	diethyl (2~{R})-2-[[(2~{S})-2-[[2-[[(~{E})-3-[4-(4-fluorophenoxy)phenyl]prop-2-enoyl]amino]acetyl]amino]-3-methyl-butanoyl]amino]pentanedioate
SMILES	c1cc(ccc1C=CC(=O)NCC(=O)NC(C(=O)NC(C(=O)OCC)CCC(=O)OCC)C(C)C)Oc2ccc(cc2)F
Canonical_SMILES	CCOC(=O)[C@H](NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)/C=C/c1ccc(cc1)Oc1ccc(cc1)F)CCC(=O)OCC
InChI	1/C31H38FN3O8/c1-5-41-28(38)18-16-25(31(40)42-6-2)34-30(39)29(20(3)4)35-27(37)19-33-26(36)17-9-21-7-12-23(13-8-21)43-24-14-10-22(32)11-15-24/h7-15,17,20,25,29H,5-6,16,18-19H2,1-4H3,(H,33,36)(H,34,39)(H,35,37)/f/h33-35H
InChI_3D	1S/C31H38FN3O8/c1-5-41-28(38)18-16-25(31(40)42-6-2)34-30(39)29(20(3)4)35-27(37)19-33-26(36)17-9-21-7-12-23(13-8-21)43-24-14-10-22(32)11-15-24/h7-15,17,20,25,29H,5-6,16,18-19H2,1-4H3,(H,33,36)(H,34,39)(H,35,37)/b17-9+/t25-,29+/m1/s1
AuxInfo	1/1/N:20,21,22,23,27,28,1,2,13,7,8,3,4,5,6,26,14,25,24,31,9,12,10,11,30,15,16,18,29,17,19,43,32,34,33,35,36,38,37,39,41,42,40/E:(3,4)(7,8)(10,11)(12,13)(14,15)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;s9;w13;s14;;;;;;;;;s16;s18;s25;s20;s21;s17;s19s26;s22s23s29;s15s24;s16s29;s17s30;d15;d16;d17;d18;d19;s10s11;s18s27;s19s28;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s34;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7306,3.7579,0;-.8631,5.2604,0;-2.6012,4.2605,0;-1.7337,5.763,0;;0,2.0104,0;-.866,4.2604,0;-2.6071,5.2656,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;0,-5,0;-1.866,-6.5,0;-6.366,-7.366,0;-3.366,-8.366,0;-8.866,-8.232,0;-4.2321,-10.866,0;.134,-7.5,0;1.134,-6.5,0;0,-4,0;-5.366,-7.366,0;-4.366,-7.366,0;-7.866,-8.232,0;-4.2321,-9.866,0;-.866,-6.5,0;-3.366,-7.366,0;.134,-6.5,0;0,-3,0;-.866,-5.5,0;-2.366,-7.366,0;1.7321,-3,0;.866,-5.5,0;-2.366,-5.634,0;-6.866,-6.5,0;-2.5,-8.866,0;0,3.7604,0;-6.866,-8.232,0;-4.2321,-8.866,0;-3.4731,5.7656,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7299,3.2579,0;-.4297,5.5098,0;-3.0334,4.0092,0;-1.7322,6.263,0;-.433,-1.25,0;1.299,-1.25,0;-8.866,-8.732,0;-8.866,-7.732,0;-9.366,-8.232,0;-4.7321,-10.866,0;-3.7321,-10.866,0;-4.2321,-11.366,0;-.366,-7.5,0;.634,-7.5,0;.134,-8,0;1.134,-7,0;1.134,-6,0;1.634,-6.5,0;.5,-4,0;-.5,-4,0;-5.366,-6.866,0;-5.366,-7.866,0;-4.366,-7.866,0;-4.366,-6.866,0;-7.866,-7.732,0;-7.866,-8.732,0;-3.7321,-9.866,0;-4.7321,-9.866,0;-.866,-7,0;-3.366,-6.866,0;.134,-6,0;-.433,-2.75,0;-1.299,-5.25,0;-2.116,-7.799,0;
Duplicates	CHEMBL5190602
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190602.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190602.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190602.sdf