CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03160_p7 (3435)

Formula C₁₇H₂₅N₂O₈P

MW 416.37

InChIKey YXEXNGWPUWJMIT-YWOKRRPRNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 56

Number_Heavy_Atoms 28

Number_Rings 1

Number_Bonds 56

Rotat_Bonds 17

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 10

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.3

logP 0.761

PSA 180.67

MR 102.524

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -421.60025

PM7_Total_Energy_ev -5340.36619

PM7_Electronic_Energy_ev -44609.12275

PM7_Dipole_Debye 9.5902

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.193

PM7_LUMO_Energy_ev 4.799

PM7_COSMO_Area_square_ang 363.83

PM7_COSMO_Volue_cubic_ang 473.94

PM7_Electron_Affinity_ev -4.799

PM7_Ionization_Energy_ev 2.193

PM7_Energy_Gap_ev 6.992

PM7_Global_Hardness_ev 3.496

PM7_Global_Softness_ev 0.28604118993135014

PM7_Chemical_Potential_ev 1.303

PM7_Electronigativity_ev -1.303

PM7_Back_Donation_Energy_ev -0.874

PM7_Electrophilicity_ev 0.2428216533180778

OPENEYE_Name (8~{S})-8-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridyl]methylammonio]-7-oxo-nonanoate

SMILES c1c(c(c(c(n1)C)O)C[NH2+]C(C(=O)CCCCCC(=O)[O-])C)COP(=O)([O-])[O-]

Canonical_SMILES OC(=O)CCCCCC(=O)[C@@H]([NH2+]Cc1c(cnc(c1O)C)COP(=O)(O)O)C

InChI 1/C17H27N2O8P/c1-11(15(20)6-4-3-5-7-16(21)22)19-9-14-13(10-27-28(24,25)26)8-18-12(2)17(14)23/h8,11,19,23H,3-7,9-10H2,1-2H3,(H,21,22)(H2,24,25,26)/p-2/fC17H25N2O8P/h19H/q-2

InChI_3D 1S/C17H27N2O8P/c1-11(15(20)6-4-3-5-7-16(21)22)19-9-14-13(10-27-28(24,25)26)8-18-12(2)17(14)23/h8,11,19,23H,3-7,9-10H2,1-2H3,(H,21,22)(H2,24,25,26)/p+1/t11-/m0/s1

AuxInfo 1/1/N:9,8,16,14,15,12,13,1,10,11,17,5,2,3,6,7,4,18,19,20,21,24,23,22,25,26,27,28/E:(21,22)(24,25,26)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCNN+OOOOO-O-O-OPHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s4;;;s5;;s3;s2;s6;s7;s12;s13;s14s15;s6s9;s1d5;s10s17;d6;d7;;s4;s7;;;s11;d22s25s26s27;s1;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;s23;s19;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-1,-3,0;-4,-8.1962,0;1.735,2.0001,0;0,-4,0;0,-1,0;-1.7328,-.0038,0;-1.5,-3.866,0;-3.5,-7.3301,0;-2,-4.7321,0;-3,-6.4641,0;-2.5,-5.5981,0;0,-3,0;0,2.0104,0;0,-2,0;-1.5,-2.134,0;-3.5,-9.0622,0;-4.3287,-1.5075,0;1.7328,-.0038,0;-5,-8.1962,0;-3.9647,-.141,0;-2.9621,-1.8716,0;-2.5981,-.505,0;-3.4634,-1.0063,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-.5,-4,0;.5,-4,0;0,-4.5,0;-.5,-1,0;.5,-1,0;-1.4822,-.4364,0;-1.9834,.4289,0;-1.933,-3.616,0;-1.067,-4.116,0;-3.067,-7.5801,0;-3.933,-7.0801,0;-2.433,-4.4821,0;-1.567,-4.9821,0;-2.567,-6.7141,0;-3.433,-6.2141,0;-2.933,-5.3481,0;-2.067,-5.8481,0;.5,-3,0;-.5,-2,0;2.1662,.2456,0;.5,-2,0;

Duplicates DB03160_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03160_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03160_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03160_p7.sdf

Formula	C₁₇H₂₅N₂O₈P
MW	416.37
InChIKey	YXEXNGWPUWJMIT-YWOKRRPRNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	56
Number_Heavy_Atoms	28
Number_Rings	1
Number_Bonds	56
Rotat_Bonds	17
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	10
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.3
logP	0.761
PSA	180.67
MR	102.524
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-421.60025
PM7_Total_Energy_ev	-5340.36619
PM7_Electronic_Energy_ev	-44609.12275
PM7_Dipole_Debye	9.5902
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.193
PM7_LUMO_Energy_ev	4.799
PM7_COSMO_Area_square_ang	363.83
PM7_COSMO_Volue_cubic_ang	473.94
PM7_Electron_Affinity_ev	-4.799
PM7_Ionization_Energy_ev	2.193
PM7_Energy_Gap_ev	6.992
PM7_Global_Hardness_ev	3.496
PM7_Global_Softness_ev	0.28604118993135014
PM7_Chemical_Potential_ev	1.303
PM7_Electronigativity_ev	-1.303
PM7_Back_Donation_Energy_ev	-0.874
PM7_Electrophilicity_ev	0.2428216533180778
OPENEYE_Name	(8~{S})-8-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridyl]methylammonio]-7-oxo-nonanoate
SMILES	c1c(c(c(c(n1)C)O)C[NH2+]C(C(=O)CCCCCC(=O)[O-])C)COP(=O)([O-])[O-]
Canonical_SMILES	OC(=O)CCCCCC(=O)[C@@H]([NH2+]Cc1c(cnc(c1O)C)COP(=O)(O)O)C
InChI	1/C17H27N2O8P/c1-11(15(20)6-4-3-5-7-16(21)22)19-9-14-13(10-27-28(24,25)26)8-18-12(2)17(14)23/h8,11,19,23H,3-7,9-10H2,1-2H3,(H,21,22)(H2,24,25,26)/p-2/fC17H25N2O8P/h19H/q-2
InChI_3D	1S/C17H27N2O8P/c1-11(15(20)6-4-3-5-7-16(21)22)19-9-14-13(10-27-28(24,25)26)8-18-12(2)17(14)23/h8,11,19,23H,3-7,9-10H2,1-2H3,(H,21,22)(H2,24,25,26)/p+1/t11-/m0/s1
AuxInfo	1/1/N:9,8,16,14,15,12,13,1,10,11,17,5,2,3,6,7,4,18,19,20,21,24,23,22,25,26,27,28/E:(21,22)(24,25,26)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCNN+OOOOO-O-O-OPHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s4;;;s5;;s3;s2;s6;s7;s12;s13;s14s15;s6s9;s1d5;s10s17;d6;d7;;s4;s7;;;s11;d22s25s26s27;s1;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;s23;s19;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-1,-3,0;-4,-8.1962,0;1.735,2.0001,0;0,-4,0;0,-1,0;-1.7328,-.0038,0;-1.5,-3.866,0;-3.5,-7.3301,0;-2,-4.7321,0;-3,-6.4641,0;-2.5,-5.5981,0;0,-3,0;0,2.0104,0;0,-2,0;-1.5,-2.134,0;-3.5,-9.0622,0;-4.3287,-1.5075,0;1.7328,-.0038,0;-5,-8.1962,0;-3.9647,-.141,0;-2.9621,-1.8716,0;-2.5981,-.505,0;-3.4634,-1.0063,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-.5,-4,0;.5,-4,0;0,-4.5,0;-.5,-1,0;.5,-1,0;-1.4822,-.4364,0;-1.9834,.4289,0;-1.933,-3.616,0;-1.067,-4.116,0;-3.067,-7.5801,0;-3.933,-7.0801,0;-2.433,-4.4821,0;-1.567,-4.9821,0;-2.567,-6.7141,0;-3.433,-6.2141,0;-2.933,-5.3481,0;-2.067,-5.8481,0;.5,-3,0;-.5,-2,0;2.1662,.2456,0;.5,-2,0;
Duplicates	DB03160_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03160_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03160_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03160_p7.sdf