CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108931_s0 (9558)

Formula C₂₉H₃₈F₂N₂O₄

MW 516.63

InChIKey GSYLTNRYFPOOKL-MJHPXVFFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 37

Number_Rings 2

Number_Bonds 76

Rotat_Bonds 17

Unbranched_Chain 6

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.87

logP 6.1322

PSA 84.5

MR 139.973

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -271.49171

PM7_Total_Energy_ev -6561.53964

PM7_Electronic_Energy_ev -63134.93597

PM7_Dipole_Debye 3.1328

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.558

PM7_LUMO_Energy_ev -1.188

PM7_COSMO_Area_square_ang 524.07

PM7_COSMO_Volue_cubic_ang 683.52

PM7_Electron_Affinity_ev 1.188

PM7_Ionization_Energy_ev 9.558

PM7_Energy_Gap_ev 8.37

PM7_Global_Hardness_ev 4.185

PM7_Global_Softness_ev 0.23894862604540024

PM7_Chemical_Potential_ev -5.373

PM7_Electronigativity_ev 5.373

PM7_Back_Donation_Energy_ev -1.04625

PM7_Electrophilicity_ev 3.4491193548387096

OPENEYE_Name ethyl (2~{S})-2-[[(3~{S})-3-[(3,5-difluorobenzoyl)amino]-2,2-dimethyl-nonanoyl]amino]-3-phenyl-propanoate

SMILES c1ccc(cc1)CC(C(=O)OCC)NC(=O)C(C)(C)C(CCCCCC)NC(=O)c2cc(cc(c2)F)F

Canonical_SMILES CCCCCC[C@@H](C(C(=O)N[C@H](C(=O)OCC)Cc1ccccc1)(C)C)NC(=O)c1cc(F)cc(c1)F

InChI 1/C29H38F2N2O4/c1-5-7-8-12-15-25(33-26(34)21-17-22(30)19-23(31)18-21)29(3,4)28(36)32-24(27(35)37-6-2)16-20-13-10-9-11-14-20/h9-11,13-14,17-19,24-25H,5-8,12,15-16H2,1-4H3,(H,32,36)(H,33,34)/f/h32-33H

InChI_3D 1S/C29H38F2N2O4/c1-5-7-8-12-15-25(33-26(34)21-17-22(30)19-23(31)18-21)29(3,4)28(36)32-24(27(35)37-6-2)16-20-13-10-9-11-14-20/h9-11,13-14,17-19,24-25H,5-8,12,15-16H2,1-4H3,(H,32,36)(H,33,34)/t24-,25-/m0/s1

AuxInfo 1/1/N:16,17,18,19,21,26,22,23,1,2,3,24,4,5,25,20,6,7,8,10,9,11,12,27,28,13,15,14,29,36,37,31,30,32,34,33,35/E:(3,4)(10,11)(13,14)(17,18)(22,23)(30,31)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6s7;d4s5;s6d8;d7s8;s9;;;;;;;s10;s16;s21;s22;s23;s24;s17;s15s20;s25;s14s18s19s28;s13s28;s14s27;d13;d14;d15;s15s26;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s30;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.5007,1.8752,0;-5.2358,1.8726,0;-4.3661,.3713,0;-4.366,2.3764,0;0,2.0104,0;-3.4963,.8751,0;-5.2403,.8674,0;-4.366,3.3764,0;-1.5,4.8764,0;1,4.0104,0;-4.5,9.8764,0;3.5,4.8764,0;-2.5,5.8764,0;-2.5,3.8764,0;0,3.0104,0;-4.5,8.8764,0;-4.5,7.8764,0;-4.5,6.8764,0;-4.5,5.8764,0;-4.5,4.8764,0;2.5,4.8764,0;0,4.0104,0;-3.5,4.8764,0;-2.5,4.8764,0;-3.5,3.8764,0;-1,4.0104,0;-5.2321,3.8764,0;-1,5.7425,0;1.5,3.1444,0;1.5,4.8764,0;-2.6289,.3776,0;-6.1056,.3662,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0681,2.1258,0;-5.6685,2.1232,0;-4.3639,-.1287,0;-4,9.8764,0;-5,9.8764,0;-4.5,10.3764,0;3.5,5.3764,0;3.5,4.3764,0;4,4.8764,0;-2,5.8764,0;-3,5.8764,0;-2.5,6.3764,0;-3,3.8764,0;-2,3.8764,0;-2.5,3.3764,0;.5,3.0104,0;-.5,3.0104,0;-5,8.8764,0;-4,8.8764,0;-5,7.8764,0;-4,7.8764,0;-5,6.8764,0;-4,6.8764,0;-5,5.8764,0;-4,5.8764,0;-4.5,4.3764,0;-5,4.8764,0;2.5,4.3764,0;2.5,5.3764,0;0,4.5104,0;-3.5,5.3764,0;-3.067,3.6264,0;-1.25,3.5774,0;

Duplicates CHEMBL108931_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108931_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108931_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108931_s0.sdf

Formula	C₂₉H₃₈F₂N₂O₄
MW	516.63
InChIKey	GSYLTNRYFPOOKL-MJHPXVFFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	37
Number_Rings	2
Number_Bonds	76
Rotat_Bonds	17
Unbranched_Chain	6
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.87
logP	6.1322
PSA	84.5
MR	139.973
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-271.49171
PM7_Total_Energy_ev	-6561.53964
PM7_Electronic_Energy_ev	-63134.93597
PM7_Dipole_Debye	3.1328
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.558
PM7_LUMO_Energy_ev	-1.188
PM7_COSMO_Area_square_ang	524.07
PM7_COSMO_Volue_cubic_ang	683.52
PM7_Electron_Affinity_ev	1.188
PM7_Ionization_Energy_ev	9.558
PM7_Energy_Gap_ev	8.37
PM7_Global_Hardness_ev	4.185
PM7_Global_Softness_ev	0.23894862604540024
PM7_Chemical_Potential_ev	-5.373
PM7_Electronigativity_ev	5.373
PM7_Back_Donation_Energy_ev	-1.04625
PM7_Electrophilicity_ev	3.4491193548387096
OPENEYE_Name	ethyl (2~{S})-2-[[(3~{S})-3-[(3,5-difluorobenzoyl)amino]-2,2-dimethyl-nonanoyl]amino]-3-phenyl-propanoate
SMILES	c1ccc(cc1)CC(C(=O)OCC)NC(=O)C(C)(C)C(CCCCCC)NC(=O)c2cc(cc(c2)F)F
Canonical_SMILES	CCCCCC[C@@H](C(C(=O)N[C@H](C(=O)OCC)Cc1ccccc1)(C)C)NC(=O)c1cc(F)cc(c1)F
InChI	1/C29H38F2N2O4/c1-5-7-8-12-15-25(33-26(34)21-17-22(30)19-23(31)18-21)29(3,4)28(36)32-24(27(35)37-6-2)16-20-13-10-9-11-14-20/h9-11,13-14,17-19,24-25H,5-8,12,15-16H2,1-4H3,(H,32,36)(H,33,34)/f/h32-33H
InChI_3D	1S/C29H38F2N2O4/c1-5-7-8-12-15-25(33-26(34)21-17-22(30)19-23(31)18-21)29(3,4)28(36)32-24(27(35)37-6-2)16-20-13-10-9-11-14-20/h9-11,13-14,17-19,24-25H,5-8,12,15-16H2,1-4H3,(H,32,36)(H,33,34)/t24-,25-/m0/s1
AuxInfo	1/1/N:16,17,18,19,21,26,22,23,1,2,3,24,4,5,25,20,6,7,8,10,9,11,12,27,28,13,15,14,29,36,37,31,30,32,34,33,35/E:(3,4)(10,11)(13,14)(17,18)(22,23)(30,31)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6s7;d4s5;s6d8;d7s8;s9;;;;;;;s10;s16;s21;s22;s23;s24;s17;s15s20;s25;s14s18s19s28;s13s28;s14s27;d13;d14;d15;s15s26;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s30;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.5007,1.8752,0;-5.2358,1.8726,0;-4.3661,.3713,0;-4.366,2.3764,0;0,2.0104,0;-3.4963,.8751,0;-5.2403,.8674,0;-4.366,3.3764,0;-1.5,4.8764,0;1,4.0104,0;-4.5,9.8764,0;3.5,4.8764,0;-2.5,5.8764,0;-2.5,3.8764,0;0,3.0104,0;-4.5,8.8764,0;-4.5,7.8764,0;-4.5,6.8764,0;-4.5,5.8764,0;-4.5,4.8764,0;2.5,4.8764,0;0,4.0104,0;-3.5,4.8764,0;-2.5,4.8764,0;-3.5,3.8764,0;-1,4.0104,0;-5.2321,3.8764,0;-1,5.7425,0;1.5,3.1444,0;1.5,4.8764,0;-2.6289,.3776,0;-6.1056,.3662,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0681,2.1258,0;-5.6685,2.1232,0;-4.3639,-.1287,0;-4,9.8764,0;-5,9.8764,0;-4.5,10.3764,0;3.5,5.3764,0;3.5,4.3764,0;4,4.8764,0;-2,5.8764,0;-3,5.8764,0;-2.5,6.3764,0;-3,3.8764,0;-2,3.8764,0;-2.5,3.3764,0;.5,3.0104,0;-.5,3.0104,0;-5,8.8764,0;-4,8.8764,0;-5,7.8764,0;-4,7.8764,0;-5,6.8764,0;-4,6.8764,0;-5,5.8764,0;-4,5.8764,0;-4.5,4.3764,0;-5,4.8764,0;2.5,4.3764,0;2.5,5.3764,0;0,4.5104,0;-3.5,5.3764,0;-3.067,3.6264,0;-1.25,3.5774,0;
Duplicates	CHEMBL108931_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108931_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108931_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108931_s0.sdf