CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07269_s0_p7 (6679)

Formula C₂₂H₂₈N₂O₆P

MW 447.45

InChIKey SFUOOKBZBVUDBC-HBNNFDQXNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 62

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.91

logP 3.1665

PSA 150.38

MR 119.355

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -267.53285

PM7_Total_Energy_ev -5402.18716

PM7_Electronic_Energy_ev -46828.74358

PM7_Dipole_Debye 19.63658

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.807

PM7_LUMO_Energy_ev 1.728

PM7_COSMO_Area_square_ang 435.55

PM7_COSMO_Volue_cubic_ang 523.05

PM7_Electron_Affinity_ev -1.728

PM7_Ionization_Energy_ev 4.807

PM7_Energy_Gap_ev 6.535

PM7_Global_Hardness_ev 3.2675

PM7_Global_Softness_ev 0.306044376434583

PM7_Chemical_Potential_ev -1.5395

PM7_Electronigativity_ev 1.5395

PM7_Back_Donation_Energy_ev -0.816875

PM7_Electrophilicity_ev 0.36267180566182095

OPENEYE_Name (2~{S})-2-[3-(azaniumylmethyl)phenyl]-3-[[(1~{R})-1-(benzyloxycarbonylamino)-2-methyl-propyl]-oxido-phosphoryl]propanoate

SMILES c1ccc(cc1)COC(=O)NC(C(C)C)P(=O)(CC(c2cccc(c2)C[NH3+])C(=O)[O-])[O-]

Canonical_SMILES [NH3+]Cc1cccc(c1)[C@@H](C(=O)O)C[P@](=O)([C@H](C(C)C)NC(=O)OCc1ccccc1)O

InChI 1/C22H29N2O6P/c1-15(2)20(24-22(27)30-13-16-7-4-3-5-8-16)31(28,29)14-19(21(25)26)18-10-6-9-17(11-18)12-23/h3-11,15,19-20H,12-14,23H2,1-2H3,(H,24,27)(H,25,26)(H,28,29)/p-1/fC22H28N2O6P/h23-24H/q-1

InChI_3D 1S/C22H29N2O6P/c1-15(2)20(24-22(27)30-13-16-7-4-3-5-8-16)31(28,29)14-19(21(25)26)18-10-6-9-17(11-18)12-23/h3-11,15,19-20H,12-14,23H2,1-2H3,(H,24,27)(H,25,26)(H,28,29)/p+1/t19-,20+/m0/s1

AuxInfo 1/1/N:15,16,1,2,3,4,5,6,7,8,9,17,18,19,21,10,11,12,20,22,13,14,23,24,25,28,26,27,29,30,31/E:(1,2)(4,5)(7,8)(25,26)(28,29)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCN+NOOOO-O-OPHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;;;;s11;s10;;s12s13s19;s15s16;s21;s17;s14s22;d13;d14;;s13;;s14s18;s19s22d27s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s23;s24;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-7.3576,2.7925,0;-.8675,1.5027,0;.8675,1.5027,0;-7.3547,3.7925,0;-6.4871,2.2899,0;-5.6196,3.7924,0;0,2.0104,0;-6.4901,4.295,0;-5.6136,2.7873,0;-3.2321,1.4123,0;-.866,4.5104,0;-2.9641,5.8764,0;-1.5981,6.2424,0;-6.4915,5.295,0;0,3.0104,0;-3.5981,2.7783,0;-4.0981,1.9123,0;-2.0981,5.3764,0;-2.5981,4.5104,0;-6.493,6.295,0;-1.7321,4.0104,0;-2.366,1.9123,0;-.866,5.5104,0;-3.9641,4.1444,0;-3.232,.4123,0;-2.2321,3.1444,0;0,4.0104,0;-3.0981,3.6444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-7.791,2.5431,0;-1.3012,1.7514,0;1.3012,1.7514,0;-7.7877,4.0425,0;-6.4885,1.7899,0;-5.1873,4.0437,0;-3.2141,5.4434,0;-3.3971,6.1264,0;-2.7141,6.3094,0;-2.0311,6.4924,0;-1.1651,5.9924,0;-1.3481,6.6755,0;-5.9915,5.2958,0;-6.9915,5.2943,0;.5,3.0104,0;-.5,3.0104,0;-4.0311,3.0283,0;-3.1651,2.5283,0;-4.3481,1.4793,0;-1.6651,5.1264,0;-3.0311,4.7604,0;-5.993,6.2958,0;-6.993,6.2943,0;-1.7321,3.5104,0;-6.4937,6.795,0;

Duplicates DB07269_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07269_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07269_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07269_s0_p7.sdf

Formula	C₂₂H₂₈N₂O₆P
MW	447.45
InChIKey	SFUOOKBZBVUDBC-HBNNFDQXNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	62
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.91
logP	3.1665
PSA	150.38
MR	119.355
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-267.53285
PM7_Total_Energy_ev	-5402.18716
PM7_Electronic_Energy_ev	-46828.74358
PM7_Dipole_Debye	19.63658
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.807
PM7_LUMO_Energy_ev	1.728
PM7_COSMO_Area_square_ang	435.55
PM7_COSMO_Volue_cubic_ang	523.05
PM7_Electron_Affinity_ev	-1.728
PM7_Ionization_Energy_ev	4.807
PM7_Energy_Gap_ev	6.535
PM7_Global_Hardness_ev	3.2675
PM7_Global_Softness_ev	0.306044376434583
PM7_Chemical_Potential_ev	-1.5395
PM7_Electronigativity_ev	1.5395
PM7_Back_Donation_Energy_ev	-0.816875
PM7_Electrophilicity_ev	0.36267180566182095
OPENEYE_Name	(2~{S})-2-[3-(azaniumylmethyl)phenyl]-3-[[(1~{R})-1-(benzyloxycarbonylamino)-2-methyl-propyl]-oxido-phosphoryl]propanoate
SMILES	c1ccc(cc1)COC(=O)NC(C(C)C)P(=O)(CC(c2cccc(c2)C[NH3+])C(=O)[O-])[O-]
Canonical_SMILES	[NH3+]Cc1cccc(c1)[C@@H](C(=O)O)C[P@](=O)([C@H](C(C)C)NC(=O)OCc1ccccc1)O
InChI	1/C22H29N2O6P/c1-15(2)20(24-22(27)30-13-16-7-4-3-5-8-16)31(28,29)14-19(21(25)26)18-10-6-9-17(11-18)12-23/h3-11,15,19-20H,12-14,23H2,1-2H3,(H,24,27)(H,25,26)(H,28,29)/p-1/fC22H28N2O6P/h23-24H/q-1
InChI_3D	1S/C22H29N2O6P/c1-15(2)20(24-22(27)30-13-16-7-4-3-5-8-16)31(28,29)14-19(21(25)26)18-10-6-9-17(11-18)12-23/h3-11,15,19-20H,12-14,23H2,1-2H3,(H,24,27)(H,25,26)(H,28,29)/p+1/t19-,20+/m0/s1
AuxInfo	1/1/N:15,16,1,2,3,4,5,6,7,8,9,17,18,19,21,10,11,12,20,22,13,14,23,24,25,28,26,27,29,30,31/E:(1,2)(4,5)(7,8)(25,26)(28,29)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCN+NOOOO-O-OPHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;;;;s11;s10;;s12s13s19;s15s16;s21;s17;s14s22;d13;d14;;s13;;s14s18;s19s22d27s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s23;s24;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-7.3576,2.7925,0;-.8675,1.5027,0;.8675,1.5027,0;-7.3547,3.7925,0;-6.4871,2.2899,0;-5.6196,3.7924,0;0,2.0104,0;-6.4901,4.295,0;-5.6136,2.7873,0;-3.2321,1.4123,0;-.866,4.5104,0;-2.9641,5.8764,0;-1.5981,6.2424,0;-6.4915,5.295,0;0,3.0104,0;-3.5981,2.7783,0;-4.0981,1.9123,0;-2.0981,5.3764,0;-2.5981,4.5104,0;-6.493,6.295,0;-1.7321,4.0104,0;-2.366,1.9123,0;-.866,5.5104,0;-3.9641,4.1444,0;-3.232,.4123,0;-2.2321,3.1444,0;0,4.0104,0;-3.0981,3.6444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-7.791,2.5431,0;-1.3012,1.7514,0;1.3012,1.7514,0;-7.7877,4.0425,0;-6.4885,1.7899,0;-5.1873,4.0437,0;-3.2141,5.4434,0;-3.3971,6.1264,0;-2.7141,6.3094,0;-2.0311,6.4924,0;-1.1651,5.9924,0;-1.3481,6.6755,0;-5.9915,5.2958,0;-6.9915,5.2943,0;.5,3.0104,0;-.5,3.0104,0;-4.0311,3.0283,0;-3.1651,2.5283,0;-4.3481,1.4793,0;-1.6651,5.1264,0;-3.0311,4.7604,0;-5.993,6.2958,0;-6.993,6.2943,0;-1.7321,3.5104,0;-6.4937,6.795,0;
Duplicates	DB07269_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07269_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07269_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07269_s0_p7.sdf