CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07651 (7136)

Formula C₂₁H₂₄F₂N₃O₆P

MW 483.41

InChIKey KPMMESISHWWXNM-JRAIGPLLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 33

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 14

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.06

logP 2.6557

PSA 168.63

MR 114.393

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -405.2408

PM7_Total_Energy_ev -6345.1453

PM7_Electronic_Energy_ev -55355.76275

PM7_Dipole_Debye 5.06027

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.624

PM7_LUMO_Energy_ev -0.829

PM7_COSMO_Area_square_ang 406.83

PM7_COSMO_Volue_cubic_ang 548.34

PM7_Electron_Affinity_ev 0.829

PM7_Ionization_Energy_ev 9.624

PM7_Energy_Gap_ev 8.795

PM7_Global_Hardness_ev 4.3975

PM7_Global_Softness_ev 0.2274019329164298

PM7_Chemical_Potential_ev -5.2265

PM7_Electronigativity_ev 5.2265

PM7_Back_Donation_Energy_ev -1.099375

PM7_Electrophilicity_ev 3.10588996588971

OPENEYE_Name [[4-[(2~{S})-2-[[(2~{S})-2-acetamido-3-phenyl-propanoyl]amino]-3-amino-3-oxo-propyl]phenyl]-difluoro-methyl]phosphonic acid

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)N)Cc2ccc(cc2)C(F)(F)P(=O)(O)O)NC(=O)C

Canonical_SMILES CC(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccc(cc1)C(P(=O)(O)O)(F)F)Cc1ccccc1

InChI 1/C21H24F2N3O6P/c1-13(27)25-18(12-14-5-3-2-4-6-14)20(29)26-17(19(24)28)11-15-7-9-16(10-8-15)21(22,23)33(30,31)32/h2-10,17-18H,11-12H2,1H3,(H2,24,28)(H,25,27)(H,26,29)(H2,30,31,32)/f/h25-26,30-31H,24H2

InChI_3D 1S/C21H24F2N3O6P/c1-13(27)25-18(12-14-5-3-2-4-6-14)20(29)26-17(19(24)28)11-15-7-9-16(10-8-15)21(22,23)33(30,31)32/h2-10,17-18H,11-12H2,1H3,(H2,24,28)(H,25,27)(H,26,29)(H2,30,31,32)/t17-,18-/m0/s1

AuxInfo 1/1/N:16,1,2,3,4,5,6,7,8,9,18,17,13,10,11,12,19,20,14,15,21,31,32,22,23,24,25,26,27,28,29,30,33/E:(3,4)(5,6)(7,8)(9,10)(22,23)(30,31,32)/F:16,1,2,3,4,5,6,7,8,9,18,17,13,10,11,12,19,20,14,15,21,31,32,22,23,24,25,26,27,29,30,28,33/E:(3,4)(5,6)(7,8)(9,10)(22,23)(30,31)/rA:57cCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOFFPHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;s13;s10;s11;s14s18;s15s17;s12;s14;s13s20;s15s19;d13;d14;d15;;;;s21;s21;s21d28s29s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s18;s18;s19;s20;s22;s22;s23;s24;s29;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.9975,5.7439,0;4.9975,4.0089,0;6.0027,5.7439,0;6.0027,4.0089,0;0,2.0104,0;4.5,4.8764,0;6.5104,4.8764,0;-1.5,4.8764,0;2.5,5.8764,0;1,4.0104,0;-2.5,4.8764,0;0,3.0104,0;3.5,4.8764,0;2.5,4.8764,0;0,4.0104,0;7.5104,4.8764,0;1.634,6.3764,0;-1,4.0104,0;1.5,4.8764,0;-1,5.7425,0;3.366,6.3764,0;1.5,3.1444,0;8.5104,5.8764,0;8.5104,3.8764,0;9.5104,4.8764,0;7.5104,5.8764,0;7.5104,3.8764,0;8.5104,4.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.7469,6.1766,0;4.7469,3.5763,0;6.2514,6.1777,0;6.2514,3.5752,0;-2.5,5.3764,0;-2.5,4.3764,0;-3,4.8764,0;-.5,3.0104,0;.5,3.0104,0;3.5,4.3764,0;3.5,5.3764,0;2.5,4.3764,0;0,4.5104,0;1.201,6.1264,0;1.634,6.8764,0;-1.25,3.5774,0;1.25,5.3094,0;8.9434,3.6264,0;9.7604,5.3094,0;

Duplicates DB07651

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07651.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07651.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07651.sdf

Formula	C₂₁H₂₄F₂N₃O₆P
MW	483.41
InChIKey	KPMMESISHWWXNM-JRAIGPLLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	33
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	14
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.06
logP	2.6557
PSA	168.63
MR	114.393
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-405.2408
PM7_Total_Energy_ev	-6345.1453
PM7_Electronic_Energy_ev	-55355.76275
PM7_Dipole_Debye	5.06027
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.624
PM7_LUMO_Energy_ev	-0.829
PM7_COSMO_Area_square_ang	406.83
PM7_COSMO_Volue_cubic_ang	548.34
PM7_Electron_Affinity_ev	0.829
PM7_Ionization_Energy_ev	9.624
PM7_Energy_Gap_ev	8.795
PM7_Global_Hardness_ev	4.3975
PM7_Global_Softness_ev	0.2274019329164298
PM7_Chemical_Potential_ev	-5.2265
PM7_Electronigativity_ev	5.2265
PM7_Back_Donation_Energy_ev	-1.099375
PM7_Electrophilicity_ev	3.10588996588971
OPENEYE_Name	[[4-[(2~{S})-2-[[(2~{S})-2-acetamido-3-phenyl-propanoyl]amino]-3-amino-3-oxo-propyl]phenyl]-difluoro-methyl]phosphonic acid
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)N)Cc2ccc(cc2)C(F)(F)P(=O)(O)O)NC(=O)C
Canonical_SMILES	CC(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccc(cc1)C(P(=O)(O)O)(F)F)Cc1ccccc1
InChI	1/C21H24F2N3O6P/c1-13(27)25-18(12-14-5-3-2-4-6-14)20(29)26-17(19(24)28)11-15-7-9-16(10-8-15)21(22,23)33(30,31)32/h2-10,17-18H,11-12H2,1H3,(H2,24,28)(H,25,27)(H,26,29)(H2,30,31,32)/f/h25-26,30-31H,24H2
InChI_3D	1S/C21H24F2N3O6P/c1-13(27)25-18(12-14-5-3-2-4-6-14)20(29)26-17(19(24)28)11-15-7-9-16(10-8-15)21(22,23)33(30,31)32/h2-10,17-18H,11-12H2,1H3,(H2,24,28)(H,25,27)(H,26,29)(H2,30,31,32)/t17-,18-/m0/s1
AuxInfo	1/1/N:16,1,2,3,4,5,6,7,8,9,18,17,13,10,11,12,19,20,14,15,21,31,32,22,23,24,25,26,27,28,29,30,33/E:(3,4)(5,6)(7,8)(9,10)(22,23)(30,31,32)/F:16,1,2,3,4,5,6,7,8,9,18,17,13,10,11,12,19,20,14,15,21,31,32,22,23,24,25,26,27,29,30,28,33/E:(3,4)(5,6)(7,8)(9,10)(22,23)(30,31)/rA:57cCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOFFPHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;s13;s10;s11;s14s18;s15s17;s12;s14;s13s20;s15s19;d13;d14;d15;;;;s21;s21;s21d28s29s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s18;s18;s19;s20;s22;s22;s23;s24;s29;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.9975,5.7439,0;4.9975,4.0089,0;6.0027,5.7439,0;6.0027,4.0089,0;0,2.0104,0;4.5,4.8764,0;6.5104,4.8764,0;-1.5,4.8764,0;2.5,5.8764,0;1,4.0104,0;-2.5,4.8764,0;0,3.0104,0;3.5,4.8764,0;2.5,4.8764,0;0,4.0104,0;7.5104,4.8764,0;1.634,6.3764,0;-1,4.0104,0;1.5,4.8764,0;-1,5.7425,0;3.366,6.3764,0;1.5,3.1444,0;8.5104,5.8764,0;8.5104,3.8764,0;9.5104,4.8764,0;7.5104,5.8764,0;7.5104,3.8764,0;8.5104,4.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.7469,6.1766,0;4.7469,3.5763,0;6.2514,6.1777,0;6.2514,3.5752,0;-2.5,5.3764,0;-2.5,4.3764,0;-3,4.8764,0;-.5,3.0104,0;.5,3.0104,0;3.5,4.3764,0;3.5,5.3764,0;2.5,4.3764,0;0,4.5104,0;1.201,6.1264,0;1.634,6.8764,0;-1.25,3.5774,0;1.25,5.3094,0;8.9434,3.6264,0;9.7604,5.3094,0;
Duplicates	DB07651
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07651.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07651.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07651.sdf