CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03536_p7 (3813)

Formula C₁₈H₂₉FN₅O₄

MW 398.46

InChIKey FAAPWXRBXXSQNJ-DRELZEIENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 28

Number_Rings 1

Number_Bonds 57

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 9

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.7

logP 1.0517

PSA 153.15

MR 101.488

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.78082

PM7_Total_Energy_ev -5173.04465

PM7_Electronic_Energy_ev -40826.6471

PM7_Dipole_Debye 23.10087

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.771

PM7_LUMO_Energy_ev -3.851

PM7_COSMO_Area_square_ang 443.91

PM7_COSMO_Volue_cubic_ang 484.43

PM7_Electron_Affinity_ev 3.851

PM7_Ionization_Energy_ev 11.771

PM7_Energy_Gap_ev 7.92

PM7_Global_Hardness_ev 3.96

PM7_Global_Softness_ev 0.25252525252525254

PM7_Chemical_Potential_ev -7.811

PM7_Electronigativity_ev 7.811

PM7_Back_Donation_Energy_ev -0.99

PM7_Electrophilicity_ev 7.703500126262626

OPENEYE_Name [(4~{S})-4-(benzyloxycarbonylamino)-5-[[(1~{S})-3-fluoro-1-methyl-2-oxo-propyl]amino]-5-oxo-pentyl]-(diaminomethyl)ammonium

SMILES c1ccc(cc1)COC(=O)NC(C(=O)NC(C(=O)CF)C)CCC[NH2+]C(N)N

Canonical_SMILES FCC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)CCC[NH2+]C(N)N)C

InChI 1/C18H28FN5O4/c1-12(15(25)10-19)23-16(26)14(8-5-9-22-17(20)21)24-18(27)28-11-13-6-3-2-4-7-13/h2-4,6-7,12,14,17,22H,5,8-11,20-21H2,1H3,(H,23,26)(H,24,27)/p+1/fC18H29FN5O4/h22-24H/q+1

InChI_3D 1S/C18H28FN5O4/c1-12(15(25)10-19)23-16(26)14(8-5-9-22-17(20)21)24-18(27)28-11-13-6-3-2-4-7-13/h2-4,6-7,12,14,17,22H,5,8-11,20-21H2,1H3,(H,23,26)(H,24,27)/p+1/t12-,14-/m0/s1

AuxInfo 1/1/N:10,1,2,3,13,4,5,14,15,12,11,16,6,17,7,8,18,9,28,19,20,23,21,22,24,25,26,27/E:(3,4)(6,7)(20,21)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCNNNNN+OOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s6;s7;;s13;s13;s7s10;s8s14;;s18;s18;s8s16;s9s17;s15s18;d7;d8;d9;s9s11;s12;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;s20;s20;s21;s22;s23;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;4.8301,5.6444,0;2.5981,6.5104,0;.866,4.5104,0;3.8301,7.3764,0;0,3.0104,0;5.8301,5.6444,0;.7321,7.7425,0;1.2321,6.8764,0;.2321,8.6085,0;4.3301,6.5104,0;1.7321,6.0104,0;-.7679,10.3405,0;.0981,10.8405,0;-1.2679,11.2066,0;3.4641,6.0104,0;.866,5.5104,0;-.2679,9.4745,0;4.3301,4.7783,0;2.5981,7.5104,0;1.7321,4.0104,0;0,4.0104,0;6.8301,5.6444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.3971,7.1264,0;4.2631,7.6264,0;3.5801,7.8094,0;-.5,3.0104,0;.5,3.0104,0;5.8301,6.1444,0;5.8301,5.1444,0;1.1651,7.9925,0;.299,7.4925,0;.799,6.6264,0;1.6651,7.1264,0;.6651,8.8585,0;-.201,8.3585,0;4.7631,6.7604,0;1.9821,5.5774,0;-1.201,10.0905,0;.5311,10.5905,0;.0981,11.3405,0;-1.0179,11.6396,0;-1.7679,11.2066,0;3.4641,5.5104,0;.433,5.7604,0;.1651,9.7245,0;-.701,9.2245,0;

Duplicates DB03536_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03536_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03536_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03536_p7.sdf

Formula	C₁₈H₂₉FN₅O₄
MW	398.46
InChIKey	FAAPWXRBXXSQNJ-DRELZEIENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	28
Number_Rings	1
Number_Bonds	57
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	9
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.7
logP	1.0517
PSA	153.15
MR	101.488
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.78082
PM7_Total_Energy_ev	-5173.04465
PM7_Electronic_Energy_ev	-40826.6471
PM7_Dipole_Debye	23.10087
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.771
PM7_LUMO_Energy_ev	-3.851
PM7_COSMO_Area_square_ang	443.91
PM7_COSMO_Volue_cubic_ang	484.43
PM7_Electron_Affinity_ev	3.851
PM7_Ionization_Energy_ev	11.771
PM7_Energy_Gap_ev	7.92
PM7_Global_Hardness_ev	3.96
PM7_Global_Softness_ev	0.25252525252525254
PM7_Chemical_Potential_ev	-7.811
PM7_Electronigativity_ev	7.811
PM7_Back_Donation_Energy_ev	-0.99
PM7_Electrophilicity_ev	7.703500126262626
OPENEYE_Name	[(4~{S})-4-(benzyloxycarbonylamino)-5-[[(1~{S})-3-fluoro-1-methyl-2-oxo-propyl]amino]-5-oxo-pentyl]-(diaminomethyl)ammonium
SMILES	c1ccc(cc1)COC(=O)NC(C(=O)NC(C(=O)CF)C)CCC[NH2+]C(N)N
Canonical_SMILES	FCC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)CCC[NH2+]C(N)N)C
InChI	1/C18H28FN5O4/c1-12(15(25)10-19)23-16(26)14(8-5-9-22-17(20)21)24-18(27)28-11-13-6-3-2-4-7-13/h2-4,6-7,12,14,17,22H,5,8-11,20-21H2,1H3,(H,23,26)(H,24,27)/p+1/fC18H29FN5O4/h22-24H/q+1
InChI_3D	1S/C18H28FN5O4/c1-12(15(25)10-19)23-16(26)14(8-5-9-22-17(20)21)24-18(27)28-11-13-6-3-2-4-7-13/h2-4,6-7,12,14,17,22H,5,8-11,20-21H2,1H3,(H,23,26)(H,24,27)/p+1/t12-,14-/m0/s1
AuxInfo	1/1/N:10,1,2,3,13,4,5,14,15,12,11,16,6,17,7,8,18,9,28,19,20,23,21,22,24,25,26,27/E:(3,4)(6,7)(20,21)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCNNNNN+OOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s6;s7;;s13;s13;s7s10;s8s14;;s18;s18;s8s16;s9s17;s15s18;d7;d8;d9;s9s11;s12;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;s20;s20;s21;s22;s23;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;4.8301,5.6444,0;2.5981,6.5104,0;.866,4.5104,0;3.8301,7.3764,0;0,3.0104,0;5.8301,5.6444,0;.7321,7.7425,0;1.2321,6.8764,0;.2321,8.6085,0;4.3301,6.5104,0;1.7321,6.0104,0;-.7679,10.3405,0;.0981,10.8405,0;-1.2679,11.2066,0;3.4641,6.0104,0;.866,5.5104,0;-.2679,9.4745,0;4.3301,4.7783,0;2.5981,7.5104,0;1.7321,4.0104,0;0,4.0104,0;6.8301,5.6444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.3971,7.1264,0;4.2631,7.6264,0;3.5801,7.8094,0;-.5,3.0104,0;.5,3.0104,0;5.8301,6.1444,0;5.8301,5.1444,0;1.1651,7.9925,0;.299,7.4925,0;.799,6.6264,0;1.6651,7.1264,0;.6651,8.8585,0;-.201,8.3585,0;4.7631,6.7604,0;1.9821,5.5774,0;-1.201,10.0905,0;.5311,10.5905,0;.0981,11.3405,0;-1.0179,11.6396,0;-1.7679,11.2066,0;3.4641,5.5104,0;.433,5.7604,0;.1651,9.7245,0;-.701,9.2245,0;
Duplicates	DB03536_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03536_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03536_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03536_p7.sdf