CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07157_s0_p7 (6544)

Formula C₂₁H₂₆N₂O₇P

MW 449.42

InChIKey RTFGEFWZCFCODU-HANGTOFINA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 60

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.68

logP 3.0556

PSA 159.61

MR 115.633

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -313.52114

PM7_Total_Energy_ev -5548.11104

PM7_Electronic_Energy_ev -47460.39759

PM7_Dipole_Debye 11.26047

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.704

PM7_LUMO_Energy_ev 2.131

PM7_COSMO_Area_square_ang 432.26

PM7_COSMO_Volue_cubic_ang 526.65

PM7_Electron_Affinity_ev -2.131

PM7_Ionization_Energy_ev 4.704

PM7_Energy_Gap_ev 6.835

PM7_Global_Hardness_ev 3.4175

PM7_Global_Softness_ev 0.29261155815654716

PM7_Chemical_Potential_ev -1.2865

PM7_Electronigativity_ev 1.2865

PM7_Back_Donation_Energy_ev -0.854375

PM7_Electrophilicity_ev 0.24214809802487197

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

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

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

InChI 1/C21H27N2O7P/c1-14(2)19(23-21(26)29-13-15-7-4-3-5-8-15)31(27,28)30-18(20(24)25)17-10-6-9-16(11-17)12-22/h3-11,14,18-19H,12-13,22H2,1-2H3,(H,23,26)(H,24,25)(H,27,28)/p-1/fC21H26N2O7P/h22-23H/q-1

InChI_3D 1S/C21H27N2O7P/c1-14(2)19(23-21(26)29-13-15-7-4-3-5-8-15)31(27,28)30-18(20(24)25)17-10-6-9-16(11-17)12-22/h3-11,14,18-19H,12-13,22H2,1-2H3,(H,23,26)(H,24,25)(H,27,28)/p+1/t18-,19+/m0/s1

AuxInfo 1/1/N:15,16,1,2,3,4,5,6,7,8,9,17,18,20,10,11,12,19,21,13,14,22,23,24,27,25,26,28,29,30,31/E:(1,2)(4,5)(7,8)(24,25)(27,28)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCN+NOOOO-O-OOPHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;;;;s11;s10;s12s13;s15s16;s20;s17;s14s21;d13;d14;;s13;;s14s18;s19;s21d26s28s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s22;s23;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;2.6241,10.9912,0;-.8675,1.5027,0;.8675,1.5027,0;3.4887,10.4887,0;1.7535,10.4886,0;2.621,8.986,0;0,2.0104,0;3.4916,9.4887,0;1.7476,9.4835,0;-.634,8.1085,0;.866,4.5104,0;3.0981,5.6444,0;2.7321,4.2783,0;4.3583,8.9899,0;0,3.0104,0;.232,8.6085,0;2.2321,5.1444,0;1.732,6.0104,0;5.2251,8.4912,0;.866,5.5104,0;-1.5,8.6085,0;1.7321,4.0104,0;.366,6.3764,0;-.634,7.1085,0;2.0981,7.3764,0;0,4.0104,0;.732,7.7425,0;1.232,6.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;2.6248,11.4912,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.9217,10.7387,0;1.3213,10.7399,0;2.6225,8.4861,0;2.8481,6.0774,0;3.3481,5.2114,0;3.5311,5.8944,0;3.1651,4.5283,0;2.299,4.0283,0;2.9821,3.8453,0;4.1089,8.5565,0;4.6077,9.4233,0;.5,3.0104,0;-.5,3.0104,0;-.018,9.0415,0;1.799,4.8944,0;2.1651,6.2604,0;4.9757,8.0578,0;5.4744,8.9245,0;.433,5.7604,0;5.6584,8.2418,0;

Duplicates DB07157_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07157_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07157_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07157_s0_p7.sdf

Formula	C₂₁H₂₆N₂O₇P
MW	449.42
InChIKey	RTFGEFWZCFCODU-HANGTOFINA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	60
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.68
logP	3.0556
PSA	159.61
MR	115.633
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-313.52114
PM7_Total_Energy_ev	-5548.11104
PM7_Electronic_Energy_ev	-47460.39759
PM7_Dipole_Debye	11.26047
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.704
PM7_LUMO_Energy_ev	2.131
PM7_COSMO_Area_square_ang	432.26
PM7_COSMO_Volue_cubic_ang	526.65
PM7_Electron_Affinity_ev	-2.131
PM7_Ionization_Energy_ev	4.704
PM7_Energy_Gap_ev	6.835
PM7_Global_Hardness_ev	3.4175
PM7_Global_Softness_ev	0.29261155815654716
PM7_Chemical_Potential_ev	-1.2865
PM7_Electronigativity_ev	1.2865
PM7_Back_Donation_Energy_ev	-0.854375
PM7_Electrophilicity_ev	0.24214809802487197
OPENEYE_Name	(2~{S})-2-[3-(azaniumylmethyl)phenyl]-2-[[(1~{R})-1-(benzyloxycarbonylamino)-2-methyl-propyl]-oxido-phosphoryl]oxy-acetate
SMILES	c1ccc(cc1)COC(=O)NC(C(C)C)P(=O)([O-])OC(c2cccc(c2)C[NH3+])C(=O)[O-]
Canonical_SMILES	[NH3+]Cc1cccc(c1)[C@@H](C(=O)O)O[P@](=O)([C@H](C(C)C)NC(=O)OCc1ccccc1)O
InChI	1/C21H27N2O7P/c1-14(2)19(23-21(26)29-13-15-7-4-3-5-8-15)31(27,28)30-18(20(24)25)17-10-6-9-16(11-17)12-22/h3-11,14,18-19H,12-13,22H2,1-2H3,(H,23,26)(H,24,25)(H,27,28)/p-1/fC21H26N2O7P/h22-23H/q-1
InChI_3D	1S/C21H27N2O7P/c1-14(2)19(23-21(26)29-13-15-7-4-3-5-8-15)31(27,28)30-18(20(24)25)17-10-6-9-16(11-17)12-22/h3-11,14,18-19H,12-13,22H2,1-2H3,(H,23,26)(H,24,25)(H,27,28)/p+1/t18-,19+/m0/s1
AuxInfo	1/1/N:15,16,1,2,3,4,5,6,7,8,9,17,18,20,10,11,12,19,21,13,14,22,23,24,27,25,26,28,29,30,31/E:(1,2)(4,5)(7,8)(24,25)(27,28)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCN+NOOOO-O-OOPHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;;;;s11;s10;s12s13;s15s16;s20;s17;s14s21;d13;d14;;s13;;s14s18;s19;s21d26s28s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s22;s23;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;2.6241,10.9912,0;-.8675,1.5027,0;.8675,1.5027,0;3.4887,10.4887,0;1.7535,10.4886,0;2.621,8.986,0;0,2.0104,0;3.4916,9.4887,0;1.7476,9.4835,0;-.634,8.1085,0;.866,4.5104,0;3.0981,5.6444,0;2.7321,4.2783,0;4.3583,8.9899,0;0,3.0104,0;.232,8.6085,0;2.2321,5.1444,0;1.732,6.0104,0;5.2251,8.4912,0;.866,5.5104,0;-1.5,8.6085,0;1.7321,4.0104,0;.366,6.3764,0;-.634,7.1085,0;2.0981,7.3764,0;0,4.0104,0;.732,7.7425,0;1.232,6.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;2.6248,11.4912,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.9217,10.7387,0;1.3213,10.7399,0;2.6225,8.4861,0;2.8481,6.0774,0;3.3481,5.2114,0;3.5311,5.8944,0;3.1651,4.5283,0;2.299,4.0283,0;2.9821,3.8453,0;4.1089,8.5565,0;4.6077,9.4233,0;.5,3.0104,0;-.5,3.0104,0;-.018,9.0415,0;1.799,4.8944,0;2.1651,6.2604,0;4.9757,8.0578,0;5.4744,8.9245,0;.433,5.7604,0;5.6584,8.2418,0;
Duplicates	DB07157_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07157_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07157_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07157_s0_p7.sdf