CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08506_s0_p7 (8114)

Formula C₂₁H₂₆N₂O₅P

MW 417.42

InChIKey MMWNOZXGYRPSCJ-SKNPYCSFNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 13

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.98

logP 1.9066

PSA 141.15

MR 112.915

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -250.11327

PM7_Total_Energy_ev -4958.2278

PM7_Electronic_Energy_ev -43242.49863

PM7_Dipole_Debye 8.07727

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.794

PM7_LUMO_Energy_ev 1.863

PM7_COSMO_Area_square_ang 388.26

PM7_COSMO_Volue_cubic_ang 498.88

PM7_Electron_Affinity_ev -1.863

PM7_Ionization_Energy_ev 5.794

PM7_Energy_Gap_ev 7.657

PM7_Global_Hardness_ev 3.8285

PM7_Global_Softness_ev 0.26119890296460757

PM7_Chemical_Potential_ev -1.9655

PM7_Electronigativity_ev 1.9655

PM7_Back_Donation_Energy_ev -0.957125

PM7_Electrophilicity_ev 0.504530527621784

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-[[[(1~{R})-1-azaniumylethyl]-oxido-phosphoryl]methyl]-3-phenyl-propanoyl]amino]-3-phenyl-propanoate

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)[O-])Cc2ccccc2)CP(=O)(C(C)[NH3+])[O-]

Canonical_SMILES O=C([C@@H](C[P@](=O)([C@@H]([NH3+])C)O)Cc1ccccc1)N[C@H](C(=O)O)Cc1ccccc1

InChI 1/C21H27N2O5P/c1-15(22)29(27,28)14-18(12-16-8-4-2-5-9-16)20(24)23-19(21(25)26)13-17-10-6-3-7-11-17/h2-11,15,18-19H,12-14,22H2,1H3,(H,23,24)(H,25,26)(H,27,28)/p-1/fC21H26N2O5P/h22-23H/q-1

InChI_3D 1S/C21H27N2O5P/c1-15(22)29(27,28)14-18(12-16-8-4-2-5-9-16)20(24)23-19(21(25)26)13-17-10-6-3-7-11-17/h2-11,15,18-19H,12-14,22H2,1H3,(H,23,24)(H,25,26)(H,27,28)/p+1/t15-,18-,19+/m1/s1

AuxInfo 1/1/N:15,1,2,3,4,5,6,7,8,9,10,16,17,18,21,11,12,19,20,13,14,22,23,24,25,27,26,28,29/E:(4,5)(6,7)(8,9)(10,11)(25,26)(27,28)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCN+NOOOO-O-PHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s11;s12;;s13s16s18;s14s17;s15;s21;s13s20;d13;d14;;s14;;s18s21d26s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s22;s23;s22;/rC:;-.134,9.5208,0;-.8675,.4975,0;.8675,.4975,0;-1.0015,9.0233,0;.7335,9.0233,0;-.8675,1.5027,0;.8675,1.5027,0;-1.0015,8.0181,0;.7335,8.0181,0;0,2.0104,0;-.134,7.5104,0;-1,4.0104,0;.866,5.5104,0;-5,3.0104,0;0,3.0104,0;-.134,6.5104,0;-2,3.0104,0;-1,3.0104,0;-.134,5.5104,0;-4,3.0104,0;-4,4.0104,0;-.134,4.5104,0;-1.866,4.5104,0;1.366,6.3764,0;-3,2.0104,0;1.366,4.6444,0;-3,4.0104,0;-3,3.0104,0;0,-.5,0;-.134,10.0208,0;-1.3001,.2469,0;1.3001,.2469,0;-1.4341,9.2739,0;1.1662,9.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4352,7.7694,0;1.1673,7.7694,0;-5,2.5104,0;-5,3.5104,0;-5.5,3.0104,0;0,3.5104,0;.5,3.0104,0;-.634,6.5104,0;.366,6.5104,0;-2,2.5104,0;-2,3.5104,0;-1,2.5104,0;-.634,5.5104,0;-4,2.5104,0;-4.5,4.0104,0;-3.5,4.0104,0;.299,4.2604,0;-4,4.5104,0;

Duplicates DB08506_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08506_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08506_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08506_s0_p7.sdf

Formula	C₂₁H₂₆N₂O₅P
MW	417.42
InChIKey	MMWNOZXGYRPSCJ-SKNPYCSFNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	13
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.98
logP	1.9066
PSA	141.15
MR	112.915
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-250.11327
PM7_Total_Energy_ev	-4958.2278
PM7_Electronic_Energy_ev	-43242.49863
PM7_Dipole_Debye	8.07727
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.794
PM7_LUMO_Energy_ev	1.863
PM7_COSMO_Area_square_ang	388.26
PM7_COSMO_Volue_cubic_ang	498.88
PM7_Electron_Affinity_ev	-1.863
PM7_Ionization_Energy_ev	5.794
PM7_Energy_Gap_ev	7.657
PM7_Global_Hardness_ev	3.8285
PM7_Global_Softness_ev	0.26119890296460757
PM7_Chemical_Potential_ev	-1.9655
PM7_Electronigativity_ev	1.9655
PM7_Back_Donation_Energy_ev	-0.957125
PM7_Electrophilicity_ev	0.504530527621784
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[[(1~{R})-1-azaniumylethyl]-oxido-phosphoryl]methyl]-3-phenyl-propanoyl]amino]-3-phenyl-propanoate
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)[O-])Cc2ccccc2)CP(=O)(C(C)[NH3+])[O-]
Canonical_SMILES	O=C([C@@H](C[P@](=O)([C@@H]([NH3+])C)O)Cc1ccccc1)N[C@H](C(=O)O)Cc1ccccc1
InChI	1/C21H27N2O5P/c1-15(22)29(27,28)14-18(12-16-8-4-2-5-9-16)20(24)23-19(21(25)26)13-17-10-6-3-7-11-17/h2-11,15,18-19H,12-14,22H2,1H3,(H,23,24)(H,25,26)(H,27,28)/p-1/fC21H26N2O5P/h22-23H/q-1
InChI_3D	1S/C21H27N2O5P/c1-15(22)29(27,28)14-18(12-16-8-4-2-5-9-16)20(24)23-19(21(25)26)13-17-10-6-3-7-11-17/h2-11,15,18-19H,12-14,22H2,1H3,(H,23,24)(H,25,26)(H,27,28)/p+1/t15-,18-,19+/m1/s1
AuxInfo	1/1/N:15,1,2,3,4,5,6,7,8,9,10,16,17,18,21,11,12,19,20,13,14,22,23,24,25,27,26,28,29/E:(4,5)(6,7)(8,9)(10,11)(25,26)(27,28)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCN+NOOOO-O-PHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s11;s12;;s13s16s18;s14s17;s15;s21;s13s20;d13;d14;;s14;;s18s21d26s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s22;s23;s22;/rC:;-.134,9.5208,0;-.8675,.4975,0;.8675,.4975,0;-1.0015,9.0233,0;.7335,9.0233,0;-.8675,1.5027,0;.8675,1.5027,0;-1.0015,8.0181,0;.7335,8.0181,0;0,2.0104,0;-.134,7.5104,0;-1,4.0104,0;.866,5.5104,0;-5,3.0104,0;0,3.0104,0;-.134,6.5104,0;-2,3.0104,0;-1,3.0104,0;-.134,5.5104,0;-4,3.0104,0;-4,4.0104,0;-.134,4.5104,0;-1.866,4.5104,0;1.366,6.3764,0;-3,2.0104,0;1.366,4.6444,0;-3,4.0104,0;-3,3.0104,0;0,-.5,0;-.134,10.0208,0;-1.3001,.2469,0;1.3001,.2469,0;-1.4341,9.2739,0;1.1662,9.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4352,7.7694,0;1.1673,7.7694,0;-5,2.5104,0;-5,3.5104,0;-5.5,3.0104,0;0,3.5104,0;.5,3.0104,0;-.634,6.5104,0;.366,6.5104,0;-2,2.5104,0;-2,3.5104,0;-1,2.5104,0;-.634,5.5104,0;-4,2.5104,0;-4.5,4.0104,0;-3.5,4.0104,0;.299,4.2604,0;-4,4.5104,0;
Duplicates	DB08506_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08506_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08506_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08506_s0_p7.sdf