CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07744 (7224)

Formula C₂₁H₂₈FN₃O₇

MW 453.47

InChIKey SUUHZYLYARUNIA-SVLIQKSNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 1

Number_Bonds 60

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.6

logP 2.1129

PSA 150.9

MR 111.208

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -336.70964

PM7_Total_Energy_ev -6050.22264

PM7_Electronic_Energy_ev -49207.44097

PM7_Dipole_Debye 1.19261

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.823

PM7_LUMO_Energy_ev -0.377

PM7_COSMO_Area_square_ang 470.67

PM7_COSMO_Volue_cubic_ang 544.4

PM7_Electron_Affinity_ev 0.377

PM7_Ionization_Energy_ev 9.823

PM7_Energy_Gap_ev 9.446

PM7_Global_Hardness_ev 4.723

PM7_Global_Softness_ev 0.21172983273343213

PM7_Chemical_Potential_ev -5.1

PM7_Electronigativity_ev 5.1

PM7_Back_Donation_Energy_ev -1.18075

PM7_Electrophilicity_ev 2.753546474698285

OPENEYE_Name (3~{S})-3-[[(2~{S})-2-[[(2~{S})-2-(benzyloxycarbonylamino)-3-methyl-butanoyl]amino]propanoyl]amino]-5-fluoro-4-oxo-pentanoic acid

SMILES c1ccc(cc1)COC(=O)NC(C(=O)NC(C(=O)NC(C(=O)CF)CC(=O)O)C)C(C)C

Canonical_SMILES FCC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)OCc1ccccc1)C)CC(=O)O

InChI 1/C21H28FN3O7/c1-12(2)18(25-21(31)32-11-14-7-5-4-6-8-14)20(30)23-13(3)19(29)24-15(9-17(27)28)16(26)10-22/h4-8,12-13,15,18H,9-11H2,1-3H3,(H,23,30)(H,24,29)(H,25,31)(H,27,28)/f/h23-25,27H

InChI_3D 1S/C21H28FN3O7/c1-12(2)18(25-21(31)32-11-14-7-5-4-6-8-14)20(30)23-13(3)19(29)24-15(9-17(27)28)16(26)10-22/h4-8,12-13,15,18H,9-11H2,1-3H3,(H,23,30)(H,24,29)(H,25,31)(H,27,28)/t13-,15-,18-/m0/s1

AuxInfo 1/1/N:13,14,12,1,2,3,4,5,17,16,15,21,19,6,18,7,10,20,8,9,11,32,23,22,24,25,28,30,26,27,29,31/E:(1,2)(5,6)(7,8)(27,28)/F:13,14,12,1,2,3,4,5,17,16,15,21,19,6,18,7,10,20,8,9,11,32,23,22,24,25,30,28,26,27,29,31/E:(1,2)(5,6)(7,8)/rA:60cCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;s6;s7;s10;s7s17;s8s12;s9;s13s14s20;s8s18;s9s19;s11s20;d7;d8;d9;d10;d11;s10;s11s15;s16;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.8301,11.1085,0;-2.0981,9.1085,0;-1.2321,6.8764,0;-1.9641,12.3405,0;-.866,4.5104,0;-.366,8.1085,0;-3.0981,5.6444,0;-2.7321,4.2783,0;0,3.0104,0;-4.6962,10.6085,0;-2.4641,11.4745,0;-2.9641,10.6085,0;-1.2321,8.6085,0;-1.7321,6.0104,0;-2.2321,5.1444,0;-2.0981,10.1085,0;-1.7321,7.7425,0;-.866,5.5104,0;-3.8301,12.1085,0;-2.9641,8.6085,0;-.2321,6.8764,0;-.9641,12.3405,0;-1.7321,4.0104,0;-2.4641,13.2066,0;0,4.0104,0;-5.5622,10.1085,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.616,7.6755,0;-.116,8.5415,0;.067,7.8585,0;-3.3481,5.2114,0;-3.5311,5.8944,0;-2.8481,6.0774,0;-3.1651,4.5283,0;-2.299,4.0283,0;-2.9821,3.8453,0;-.5,3.0104,0;.5,3.0104,0;-4.9462,11.0415,0;-4.4462,10.1755,0;-2.0311,11.2245,0;-2.8971,11.7245,0;-3.2141,10.1755,0;-.9821,9.0415,0;-2.1651,6.2604,0;-1.799,4.8944,0;-1.6651,10.3585,0;-2.2321,7.7425,0;-.433,5.7604,0;-2.2141,13.6396,0;

Duplicates DB07744

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07744.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07744.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07744.sdf

Formula	C₂₁H₂₈FN₃O₇
MW	453.47
InChIKey	SUUHZYLYARUNIA-SVLIQKSNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	1
Number_Bonds	60
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.6
logP	2.1129
PSA	150.9
MR	111.208
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-336.70964
PM7_Total_Energy_ev	-6050.22264
PM7_Electronic_Energy_ev	-49207.44097
PM7_Dipole_Debye	1.19261
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.823
PM7_LUMO_Energy_ev	-0.377
PM7_COSMO_Area_square_ang	470.67
PM7_COSMO_Volue_cubic_ang	544.4
PM7_Electron_Affinity_ev	0.377
PM7_Ionization_Energy_ev	9.823
PM7_Energy_Gap_ev	9.446
PM7_Global_Hardness_ev	4.723
PM7_Global_Softness_ev	0.21172983273343213
PM7_Chemical_Potential_ev	-5.1
PM7_Electronigativity_ev	5.1
PM7_Back_Donation_Energy_ev	-1.18075
PM7_Electrophilicity_ev	2.753546474698285
OPENEYE_Name	(3~{S})-3-[[(2~{S})-2-[[(2~{S})-2-(benzyloxycarbonylamino)-3-methyl-butanoyl]amino]propanoyl]amino]-5-fluoro-4-oxo-pentanoic acid
SMILES	c1ccc(cc1)COC(=O)NC(C(=O)NC(C(=O)NC(C(=O)CF)CC(=O)O)C)C(C)C
Canonical_SMILES	FCC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)OCc1ccccc1)C)CC(=O)O
InChI	1/C21H28FN3O7/c1-12(2)18(25-21(31)32-11-14-7-5-4-6-8-14)20(30)23-13(3)19(29)24-15(9-17(27)28)16(26)10-22/h4-8,12-13,15,18H,9-11H2,1-3H3,(H,23,30)(H,24,29)(H,25,31)(H,27,28)/f/h23-25,27H
InChI_3D	1S/C21H28FN3O7/c1-12(2)18(25-21(31)32-11-14-7-5-4-6-8-14)20(30)23-13(3)19(29)24-15(9-17(27)28)16(26)10-22/h4-8,12-13,15,18H,9-11H2,1-3H3,(H,23,30)(H,24,29)(H,25,31)(H,27,28)/t13-,15-,18-/m0/s1
AuxInfo	1/1/N:13,14,12,1,2,3,4,5,17,16,15,21,19,6,18,7,10,20,8,9,11,32,23,22,24,25,28,30,26,27,29,31/E:(1,2)(5,6)(7,8)(27,28)/F:13,14,12,1,2,3,4,5,17,16,15,21,19,6,18,7,10,20,8,9,11,32,23,22,24,25,30,28,26,27,29,31/E:(1,2)(5,6)(7,8)/rA:60cCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;s6;s7;s10;s7s17;s8s12;s9;s13s14s20;s8s18;s9s19;s11s20;d7;d8;d9;d10;d11;s10;s11s15;s16;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.8301,11.1085,0;-2.0981,9.1085,0;-1.2321,6.8764,0;-1.9641,12.3405,0;-.866,4.5104,0;-.366,8.1085,0;-3.0981,5.6444,0;-2.7321,4.2783,0;0,3.0104,0;-4.6962,10.6085,0;-2.4641,11.4745,0;-2.9641,10.6085,0;-1.2321,8.6085,0;-1.7321,6.0104,0;-2.2321,5.1444,0;-2.0981,10.1085,0;-1.7321,7.7425,0;-.866,5.5104,0;-3.8301,12.1085,0;-2.9641,8.6085,0;-.2321,6.8764,0;-.9641,12.3405,0;-1.7321,4.0104,0;-2.4641,13.2066,0;0,4.0104,0;-5.5622,10.1085,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.616,7.6755,0;-.116,8.5415,0;.067,7.8585,0;-3.3481,5.2114,0;-3.5311,5.8944,0;-2.8481,6.0774,0;-3.1651,4.5283,0;-2.299,4.0283,0;-2.9821,3.8453,0;-.5,3.0104,0;.5,3.0104,0;-4.9462,11.0415,0;-4.4462,10.1755,0;-2.0311,11.2245,0;-2.8971,11.7245,0;-3.2141,10.1755,0;-.9821,9.0415,0;-2.1651,6.2604,0;-1.799,4.8944,0;-1.6651,10.3585,0;-2.2321,7.7425,0;-.433,5.7604,0;-2.2141,13.6396,0;
Duplicates	DB07744
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07744.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07744.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07744.sdf