CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03483 (3764)

Formula C₃₂H₃₄F₄N₄O₁₂P₂

MW 804.59

InChIKey UJIWNECQGQOIKP-QNYHUACNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 54

Number_Rings 3

Number_Bonds 90

Rotat_Bonds 26

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 16

HB_Donor 9

HB_Acceptor 12

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP 1.14

logP 3.9171

PSA 302.37

MR 179.041

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -795.11611

PM7_Total_Energy_ev -10899.48804

PM7_Electronic_Energy_ev -114500.9018

PM7_Dipole_Debye 4.78804

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.886

PM7_LUMO_Energy_ev -0.824

PM7_COSMO_Area_square_ang 626.74

PM7_COSMO_Volue_cubic_ang 877.19

PM7_Electron_Affinity_ev 0.824

PM7_Ionization_Energy_ev 9.886

PM7_Energy_Gap_ev 9.062

PM7_Global_Hardness_ev 4.531

PM7_Global_Softness_ev 0.22070183182520414

PM7_Chemical_Potential_ev -5.355

PM7_Electronigativity_ev 5.355

PM7_Back_Donation_Energy_ev -1.13275

PM7_Electrophilicity_ev 3.164425623482675

OPENEYE_Name (4~{S})-5-[[(1~{S})-2-[[(1~{S})-2-amino-1-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxo-ethyl]amino]-1-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxo-ethyl]amino]-4-benzamido-5-oxo-pentanoic acid

SMILES c1ccc(cc1)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)Cc2ccc(cc2)C(F)(F)P(=O)(O)O)Cc3ccc(cc3)C(F)(F)P(=O)(O)O)CCC(=O)O

Canonical_SMILES OP(=O)(C(c1ccc(cc1)C[C@@H](C(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1ccccc1)CCC(=O)O)Cc1ccc(cc1)C(P(=O)(O)O)(F)F)(F)F)O

InChI 1/C32H34F4N4O12P2/c33-31(34,53(47,48)49)21-10-6-18(7-11-21)16-24(27(37)43)39-30(46)25(17-19-8-12-22(13-9-19)32(35,36)54(50,51)52)40-29(45)23(14-15-26(41)42)38-28(44)20-4-2-1-3-5-20/h1-13,23-25H,14-17H2,(H2,37,43)(H,38,44)(H,39,46)(H,40,45)(H,41,42)(H2,47,48,49)(H2,50,51,52)/f/h38-41,47-48,50-51H,37H2

InChI_3D 1S/C32H34F4N4O12P2/c33-31(34,53(47,48)49)21-10-6-18(7-11-21)16-24(27(37)43)39-30(46)25(17-19-8-12-22(13-9-19)32(35,36)54(50,51)52)40-29(45)23(14-15-26(41)42)38-28(44)20-4-2-1-3-5-20/h1-13,23-25H,14-17H2,(H2,37,43)(H,38,44)(H,39,46)(H,40,45)(H,41,42)(H2,47,48,49)(H2,50,51,52)/t23-,24-,25-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,27,26,24,25,15,16,14,17,18,30,28,29,23,20,19,22,21,31,32,49,50,51,52,33,34,35,36,41,44,38,37,40,39,42,45,46,43,47,48,53,54/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(33,34)(35,36)(41,42)(47,48,49)(50,51,52)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,27,26,24,25,15,16,14,17,18,30,28,29,23,20,19,22,21,31,32,49,50,51,52,33,34,35,36,44,41,38,37,40,39,45,46,42,47,48,43,53,54/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(33,34)(35,36)(47,48)(50,51)/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOOOFFFFPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s7;d8;s9;d4s5;s6d7;s8d9;s10d11;s12d13;s14;;;;;s15;s16;s23;s26;s20s24;s21s25;s22s27;s17;s18;s20;s19s30;s21s28;s22s29;d19;d20;d21;d22;d23;;;s23;;;;;s31;s31;s32;s32;s31d42s45s46;s32d43s47s48;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s33;s33;s34;s35;s36;s44;s45;s46;s47;s48;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.0996,10.3739,0;-3.3646,10.3739,0;-5.6135,3.5089,0;-5.6135,5.2439,0;-5.0996,11.3791,0;-3.3646,11.3791,0;-6.6187,3.5089,0;-6.6187,5.2439,0;0,2.0104,0;-4.2321,9.8764,0;-5.116,4.3764,0;-4.2321,11.8868,0;-7.1264,4.3764,0;0,3.0104,0;-5.2321,7.8764,0;-3.366,6.3764,0;-1.866,4.5104,0;.134,6.5104,0;-4.2321,8.8764,0;-3.366,4.3764,0;.134,5.5104,0;.134,4.5104,0;-4.2321,7.8764,0;-3.366,5.3764,0;-.866,4.5104,0;-4.2321,12.8868,0;-8.1264,4.3764,0;-5.7321,7.0104,0;-.866,3.5104,0;-4.2321,6.8764,0;-2.366,5.3764,0;.866,3.5104,0;-5.7321,8.7425,0;-2.5,6.8764,0;-2.366,3.6444,0;-.7321,7.0104,0;-5.2321,13.8868,0;-9.1264,3.3764,0;1,7.0104,0;-3.2321,13.8868,0;-4.2321,14.8868,0;-9.1264,5.3764,0;-10.1264,4.3764,0;-5.2321,12.8868,0;-3.2321,12.8868,0;-8.1264,3.3764,0;-8.1264,5.3764,0;-4.2321,13.8868,0;-9.1264,4.3764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.5322,10.1233,0;-2.9319,10.1233,0;-5.3629,3.0763,0;-5.3629,5.6766,0;-5.5333,11.6278,0;-2.9308,11.6278,0;-6.8674,3.0752,0;-6.8674,5.6777,0;-3.7321,8.8764,0;-4.7321,8.8764,0;-2.866,4.3764,0;-3.366,3.8764,0;-.366,5.5104,0;.634,5.5104,0;.634,4.5104,0;.134,4.0104,0;-3.7321,7.8764,0;-3.866,5.3764,0;-.866,5.0104,0;-5.4821,6.5774,0;-6.2321,7.0104,0;-1.299,3.2604,0;-4.6651,6.6264,0;-2.116,5.8094,0;1,7.5104,0;-2.9821,14.3198,0;-4.6651,15.1368,0;-9.5594,5.6264,0;-10.3764,3.9434,0;

Duplicates DB03483

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03483.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03483.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03483.sdf

Formula	C₃₂H₃₄F₄N₄O₁₂P₂
MW	804.59
InChIKey	UJIWNECQGQOIKP-QNYHUACNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	54
Number_Rings	3
Number_Bonds	90
Rotat_Bonds	26
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	16
HB_Donor	9
HB_Acceptor	12
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	1.14
logP	3.9171
PSA	302.37
MR	179.041
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-795.11611
PM7_Total_Energy_ev	-10899.48804
PM7_Electronic_Energy_ev	-114500.9018
PM7_Dipole_Debye	4.78804
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.886
PM7_LUMO_Energy_ev	-0.824
PM7_COSMO_Area_square_ang	626.74
PM7_COSMO_Volue_cubic_ang	877.19
PM7_Electron_Affinity_ev	0.824
PM7_Ionization_Energy_ev	9.886
PM7_Energy_Gap_ev	9.062
PM7_Global_Hardness_ev	4.531
PM7_Global_Softness_ev	0.22070183182520414
PM7_Chemical_Potential_ev	-5.355
PM7_Electronigativity_ev	5.355
PM7_Back_Donation_Energy_ev	-1.13275
PM7_Electrophilicity_ev	3.164425623482675
OPENEYE_Name	(4~{S})-5-[[(1~{S})-2-[[(1~{S})-2-amino-1-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxo-ethyl]amino]-1-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxo-ethyl]amino]-4-benzamido-5-oxo-pentanoic acid
SMILES	c1ccc(cc1)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)Cc2ccc(cc2)C(F)(F)P(=O)(O)O)Cc3ccc(cc3)C(F)(F)P(=O)(O)O)CCC(=O)O
Canonical_SMILES	OP(=O)(C(c1ccc(cc1)C[C@@H](C(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1ccccc1)CCC(=O)O)Cc1ccc(cc1)C(P(=O)(O)O)(F)F)(F)F)O
InChI	1/C32H34F4N4O12P2/c33-31(34,53(47,48)49)21-10-6-18(7-11-21)16-24(27(37)43)39-30(46)25(17-19-8-12-22(13-9-19)32(35,36)54(50,51)52)40-29(45)23(14-15-26(41)42)38-28(44)20-4-2-1-3-5-20/h1-13,23-25H,14-17H2,(H2,37,43)(H,38,44)(H,39,46)(H,40,45)(H,41,42)(H2,47,48,49)(H2,50,51,52)/f/h38-41,47-48,50-51H,37H2
InChI_3D	1S/C32H34F4N4O12P2/c33-31(34,53(47,48)49)21-10-6-18(7-11-21)16-24(27(37)43)39-30(46)25(17-19-8-12-22(13-9-19)32(35,36)54(50,51)52)40-29(45)23(14-15-26(41)42)38-28(44)20-4-2-1-3-5-20/h1-13,23-25H,14-17H2,(H2,37,43)(H,38,44)(H,39,46)(H,40,45)(H,41,42)(H2,47,48,49)(H2,50,51,52)/t23-,24-,25-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,27,26,24,25,15,16,14,17,18,30,28,29,23,20,19,22,21,31,32,49,50,51,52,33,34,35,36,41,44,38,37,40,39,42,45,46,43,47,48,53,54/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(33,34)(35,36)(41,42)(47,48,49)(50,51,52)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,27,26,24,25,15,16,14,17,18,30,28,29,23,20,19,22,21,31,32,49,50,51,52,33,34,35,36,44,41,38,37,40,39,45,46,42,47,48,43,53,54/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(33,34)(35,36)(47,48)(50,51)/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOOOFFFFPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s7;d8;s9;d4s5;s6d7;s8d9;s10d11;s12d13;s14;;;;;s15;s16;s23;s26;s20s24;s21s25;s22s27;s17;s18;s20;s19s30;s21s28;s22s29;d19;d20;d21;d22;d23;;;s23;;;;;s31;s31;s32;s32;s31d42s45s46;s32d43s47s48;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s33;s33;s34;s35;s36;s44;s45;s46;s47;s48;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.0996,10.3739,0;-3.3646,10.3739,0;-5.6135,3.5089,0;-5.6135,5.2439,0;-5.0996,11.3791,0;-3.3646,11.3791,0;-6.6187,3.5089,0;-6.6187,5.2439,0;0,2.0104,0;-4.2321,9.8764,0;-5.116,4.3764,0;-4.2321,11.8868,0;-7.1264,4.3764,0;0,3.0104,0;-5.2321,7.8764,0;-3.366,6.3764,0;-1.866,4.5104,0;.134,6.5104,0;-4.2321,8.8764,0;-3.366,4.3764,0;.134,5.5104,0;.134,4.5104,0;-4.2321,7.8764,0;-3.366,5.3764,0;-.866,4.5104,0;-4.2321,12.8868,0;-8.1264,4.3764,0;-5.7321,7.0104,0;-.866,3.5104,0;-4.2321,6.8764,0;-2.366,5.3764,0;.866,3.5104,0;-5.7321,8.7425,0;-2.5,6.8764,0;-2.366,3.6444,0;-.7321,7.0104,0;-5.2321,13.8868,0;-9.1264,3.3764,0;1,7.0104,0;-3.2321,13.8868,0;-4.2321,14.8868,0;-9.1264,5.3764,0;-10.1264,4.3764,0;-5.2321,12.8868,0;-3.2321,12.8868,0;-8.1264,3.3764,0;-8.1264,5.3764,0;-4.2321,13.8868,0;-9.1264,4.3764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.5322,10.1233,0;-2.9319,10.1233,0;-5.3629,3.0763,0;-5.3629,5.6766,0;-5.5333,11.6278,0;-2.9308,11.6278,0;-6.8674,3.0752,0;-6.8674,5.6777,0;-3.7321,8.8764,0;-4.7321,8.8764,0;-2.866,4.3764,0;-3.366,3.8764,0;-.366,5.5104,0;.634,5.5104,0;.634,4.5104,0;.134,4.0104,0;-3.7321,7.8764,0;-3.866,5.3764,0;-.866,5.0104,0;-5.4821,6.5774,0;-6.2321,7.0104,0;-1.299,3.2604,0;-4.6651,6.6264,0;-2.116,5.8094,0;1,7.5104,0;-2.9821,14.3198,0;-4.6651,15.1368,0;-9.5594,5.6264,0;-10.3764,3.9434,0;
Duplicates	DB03483
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03483.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03483.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03483.sdf