CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105119 (5321)

Formula C₁₈H₂₄F₂N₂O₄

MW 370.4

InChIKey UAVXPWSWBWWGPC-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 50

Rotat_Bonds 12

Unbranched_Chain 4

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 0

XLogP3 0

XLogP 2.85

logP 2.6418

PSA 84.5

MR 91.4894

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -274.4927

PM7_Total_Energy_ev -5021.25873

PM7_Electronic_Energy_ev -38948.31454

PM7_Dipole_Debye 1.90412

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.852

PM7_LUMO_Energy_ev -0.675

PM7_COSMO_Area_square_ang 360.79

PM7_COSMO_Volue_cubic_ang 461.6

PM7_Electron_Affinity_ev 0.675

PM7_Ionization_Energy_ev 9.852

PM7_Energy_Gap_ev 9.177

PM7_Global_Hardness_ev 4.5885

PM7_Global_Softness_ev 0.2179361447096001

PM7_Chemical_Potential_ev -5.2635

PM7_Electronigativity_ev 5.2635

PM7_Back_Donation_Energy_ev -1.147125

PM7_Electrophilicity_ev 3.018898577966656

OPENEYE_Name methyl (2~{S})-2-[[(2~{S})-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]hexanoate

SMILES c1c(cc(cc1F)F)CC(=O)NC(C(=O)NC(C(=O)OC)CCCC)C

Canonical_SMILES CCCC[C@@H](C(=O)OC)NC(=O)[C@@H](NC(=O)Cc1cc(F)cc(c1)F)C

InChI 1/C18H24F2N2O4/c1-4-5-6-15(18(25)26-3)22-17(24)11(2)21-16(23)9-12-7-13(19)10-14(20)8-12/h7-8,10-11,15H,4-6,9H2,1-3H3,(H,21,23)(H,22,24)/f/h21-22H

InChI_3D 1S/C18H24F2N2O4/c1-4-5-6-15(18(25)26-3)22-17(24)11(2)21-16(23)9-12-7-13(19)10-14(20)8-12/h7-8,10-11,15H,4-6,9H2,1-3H3,(H,21,23)(H,22,24)/t11-,15-/m0/s1

AuxInfo 1/1/N:10,11,12,14,15,16,1,2,13,3,17,4,5,6,18,7,8,9,25,26,19,20,21,22,23,24/E:(7,8)(13,14)(19,20)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCNNOOOOFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;;;;;s4s7;s10;s14;s15;s8s11;s9s16;s7s17;s8s18;d7;d8;d9;s9s12;s5;s6;s1;s2;s3;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-2.5981,-.505,0;-4.8314,.3578,0;-7.1969,-.0117,0;-8.3251,-3.9774,0;-3.8289,-1.3728,0;-8.9289,-.0142,0;-1.7328,-.0038,0;-7.8264,-3.1107,0;-7.3276,-2.2439,0;-6.8289,-1.3772,0;-4.3301,-.5075,0;-6.3301,-.5104,0;-3.4648,-.0063,0;-5.8314,.3563,0;-2.5966,-1.505,0;-4.3327,1.2245,0;-7.1983,.9883,0;-8.0622,-.5129,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-7.8917,-4.2268,0;-8.7585,-3.7281,0;-8.5745,-4.4108,0;-3.3962,-1.1222,0;-4.2615,-1.6235,0;-3.5783,-1.8055,0;-8.6796,.4192,0;-9.1783,-.4476,0;-9.3623,.2352,0;-1.4822,-.4364,0;-1.9834,.4289,0;-8.2597,-2.8613,0;-7.393,-3.3601,0;-7.761,-1.9946,0;-6.8943,-2.4933,0;-7.2623,-1.1278,0;-6.3955,-1.6266,0;-4.7628,-.7582,0;-5.8968,-.7598,0;-3.4656,.4937,0;-6.082,.789,0;

Duplicates CHEMBL105119;CHEMBL105531

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105119.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105119.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105119.sdf

Formula	C₁₈H₂₄F₂N₂O₄
MW	370.4
InChIKey	UAVXPWSWBWWGPC-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	50
Rotat_Bonds	12
Unbranched_Chain	4
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	0
XLogP3	0
XLogP	2.85
logP	2.6418
PSA	84.5
MR	91.4894
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-274.4927
PM7_Total_Energy_ev	-5021.25873
PM7_Electronic_Energy_ev	-38948.31454
PM7_Dipole_Debye	1.90412
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.852
PM7_LUMO_Energy_ev	-0.675
PM7_COSMO_Area_square_ang	360.79
PM7_COSMO_Volue_cubic_ang	461.6
PM7_Electron_Affinity_ev	0.675
PM7_Ionization_Energy_ev	9.852
PM7_Energy_Gap_ev	9.177
PM7_Global_Hardness_ev	4.5885
PM7_Global_Softness_ev	0.2179361447096001
PM7_Chemical_Potential_ev	-5.2635
PM7_Electronigativity_ev	5.2635
PM7_Back_Donation_Energy_ev	-1.147125
PM7_Electrophilicity_ev	3.018898577966656
OPENEYE_Name	methyl (2~{S})-2-[[(2~{S})-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]hexanoate
SMILES	c1c(cc(cc1F)F)CC(=O)NC(C(=O)NC(C(=O)OC)CCCC)C
Canonical_SMILES	CCCC[C@@H](C(=O)OC)NC(=O)[C@@H](NC(=O)Cc1cc(F)cc(c1)F)C
InChI	1/C18H24F2N2O4/c1-4-5-6-15(18(25)26-3)22-17(24)11(2)21-16(23)9-12-7-13(19)10-14(20)8-12/h7-8,10-11,15H,4-6,9H2,1-3H3,(H,21,23)(H,22,24)/f/h21-22H
InChI_3D	1S/C18H24F2N2O4/c1-4-5-6-15(18(25)26-3)22-17(24)11(2)21-16(23)9-12-7-13(19)10-14(20)8-12/h7-8,10-11,15H,4-6,9H2,1-3H3,(H,21,23)(H,22,24)/t11-,15-/m0/s1
AuxInfo	1/1/N:10,11,12,14,15,16,1,2,13,3,17,4,5,6,18,7,8,9,25,26,19,20,21,22,23,24/E:(7,8)(13,14)(19,20)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCNNOOOOFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;;;;;s4s7;s10;s14;s15;s8s11;s9s16;s7s17;s8s18;d7;d8;d9;s9s12;s5;s6;s1;s2;s3;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-2.5981,-.505,0;-4.8314,.3578,0;-7.1969,-.0117,0;-8.3251,-3.9774,0;-3.8289,-1.3728,0;-8.9289,-.0142,0;-1.7328,-.0038,0;-7.8264,-3.1107,0;-7.3276,-2.2439,0;-6.8289,-1.3772,0;-4.3301,-.5075,0;-6.3301,-.5104,0;-3.4648,-.0063,0;-5.8314,.3563,0;-2.5966,-1.505,0;-4.3327,1.2245,0;-7.1983,.9883,0;-8.0622,-.5129,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-7.8917,-4.2268,0;-8.7585,-3.7281,0;-8.5745,-4.4108,0;-3.3962,-1.1222,0;-4.2615,-1.6235,0;-3.5783,-1.8055,0;-8.6796,.4192,0;-9.1783,-.4476,0;-9.3623,.2352,0;-1.4822,-.4364,0;-1.9834,.4289,0;-8.2597,-2.8613,0;-7.393,-3.3601,0;-7.761,-1.9946,0;-6.8943,-2.4933,0;-7.2623,-1.1278,0;-6.3955,-1.6266,0;-4.7628,-.7582,0;-5.8968,-.7598,0;-3.4656,.4937,0;-6.082,.789,0;
Duplicates	CHEMBL105119;CHEMBL105531
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105119.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105119.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105119.sdf