CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02328_p7 (2596)

Formula C₁₃H₁₃N₂O₁₀P₂

MW 419.2

InChIKey VKWJKURKEYQKKW-DLMKAYFONA-I

Entry_Date 2023-09-01

Net_Charge -5

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 1

Number_Bonds 45

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 12

HB_Donor 6

HB_Acceptor 10

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -4.44

logP 0.4644

PSA 226.69

MR 93.235

ABS 0.11

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.26608

PM7_Total_Energy_ev -5440.60445

PM7_Electronic_Energy_ev -35514.20961

PM7_Dipole_Debye 22.47959

PM7_Point_Group C1

PM7_HOMO_Energy_ev 4.97

PM7_LUMO_Energy_ev 11.053

PM7_COSMO_Area_square_ang 392.78

PM7_COSMO_Volue_cubic_ang 429.29

PM7_Electron_Affinity_ev -11.053

PM7_Ionization_Energy_ev -4.97

PM7_Energy_Gap_ev 6.083

PM7_Global_Hardness_ev 3.0415

PM7_Global_Softness_ev 0.3287851389117212

PM7_Chemical_Potential_ev 8.0115

PM7_Electronigativity_ev -8.0115

PM7_Back_Donation_Energy_ev -0.760375

PM7_Electrophilicity_ev 10.551394418872267

OPENEYE_Name (~{E},2~{E})-2-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridyl]methylimino]-5-phosphonato-pent-3-enoate

SMILES c1c(c(c(c(n1)C)O)CN=C(C=CCP(=O)([O-])[O-])C(=O)[O-])COP(=O)([O-])[O-]

Canonical_SMILES OC(=O)/C(=N/Cc1c(cnc(c1O)C)COP(=O)(O)O)/C=C/CP(=O)(O)O

InChI 1/C13H18N2O10P2/c1-8-12(16)10(9(5-14-8)7-25-27(22,23)24)6-15-11(13(17)18)3-2-4-26(19,20)21/h2-3,5,16H,4,6-7H2,1H3,(H,17,18)(H2,19,20,21)(H2,22,23,24)/p-5/fC13H13N2O10P2/q-5

InChI_3D 1S/C13H18N2O10P2/c1-8-12(16)10(9(5-14-8)7-25-27(22,23)24)6-15-11(13(17)18)3-2-4-26(19,20)21/h2-3,5,16H,4,6-7H2,1H3,(H,17,18)(H2,19,20,21)(H2,22,23,24)/b3-2+,15-11+

AuxInfo 1/1/N:10,7,6,13,1,11,12,5,2,3,8,4,9,14,15,19,16,20,17,21,22,18,23,24,25,26,27/E:(17,18)(19,20,21)(22,23,24)/F:m/E:m/rA:40nCCCCCCCCCCCCCNNOOOOO-O-O-O-O-OPPHHHHHHHHHHHHH/rB:d1;s2;d3;s4;;w6;s6;s8;s5;s3;s2;s7;s1d5;w8s11;d9;;;s4;s9;;;;;s12;s13d17s21s22;d18s23s24s25;s1;s6;s7;s10;s10;s10;s11;s11;s12;s12;s13;s13;s19;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.7321,-2,0;2.5981,-2.5,0;.866,-2.5,0;.866,-3.5,0;1.735,2.0001,0;0,-1,0;-1.7328,-.0038,0;3.4641,-2,0;0,2.0104,0;0,-2,0;1.7321,-4,0;3.8301,-.634,0;-4.3287,-1.5075,0;1.7328,-.0038,0;0,-4,0;4.8301,-2.366,0;5.1962,-1,0;-3.9647,-.141,0;-2.9621,-1.8716,0;-2.5981,-.505,0;4.3301,-1.5,0;-3.4634,-1.0063,0;-1.3012,1.7514,0;1.7321,-1.5,0;2.5981,-3,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-.5,-1,0;.5,-1,0;-1.4822,-.4364,0;-1.9834,.4289,0;3.2141,-1.567,0;3.7141,-2.433,0;2.1662,.2456,0;

Duplicates DB02328_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02328_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02328_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02328_p7.sdf

Formula	C₁₃H₁₃N₂O₁₀P₂
MW	419.2
InChIKey	VKWJKURKEYQKKW-DLMKAYFONA-I
Entry_Date	2023-09-01
Net_Charge	-5
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	1
Number_Bonds	45
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	12
HB_Donor	6
HB_Acceptor	10
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-4.44
logP	0.4644
PSA	226.69
MR	93.235
ABS	0.11
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.26608
PM7_Total_Energy_ev	-5440.60445
PM7_Electronic_Energy_ev	-35514.20961
PM7_Dipole_Debye	22.47959
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	4.97
PM7_LUMO_Energy_ev	11.053
PM7_COSMO_Area_square_ang	392.78
PM7_COSMO_Volue_cubic_ang	429.29
PM7_Electron_Affinity_ev	-11.053
PM7_Ionization_Energy_ev	-4.97
PM7_Energy_Gap_ev	6.083
PM7_Global_Hardness_ev	3.0415
PM7_Global_Softness_ev	0.3287851389117212
PM7_Chemical_Potential_ev	8.0115
PM7_Electronigativity_ev	-8.0115
PM7_Back_Donation_Energy_ev	-0.760375
PM7_Electrophilicity_ev	10.551394418872267
OPENEYE_Name	(~{E},2~{E})-2-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridyl]methylimino]-5-phosphonato-pent-3-enoate
SMILES	c1c(c(c(c(n1)C)O)CN=C(C=CCP(=O)([O-])[O-])C(=O)[O-])COP(=O)([O-])[O-]
Canonical_SMILES	OC(=O)/C(=N/Cc1c(cnc(c1O)C)COP(=O)(O)O)/C=C/CP(=O)(O)O
InChI	1/C13H18N2O10P2/c1-8-12(16)10(9(5-14-8)7-25-27(22,23)24)6-15-11(13(17)18)3-2-4-26(19,20)21/h2-3,5,16H,4,6-7H2,1H3,(H,17,18)(H2,19,20,21)(H2,22,23,24)/p-5/fC13H13N2O10P2/q-5
InChI_3D	1S/C13H18N2O10P2/c1-8-12(16)10(9(5-14-8)7-25-27(22,23)24)6-15-11(13(17)18)3-2-4-26(19,20)21/h2-3,5,16H,4,6-7H2,1H3,(H,17,18)(H2,19,20,21)(H2,22,23,24)/b3-2+,15-11+
AuxInfo	1/1/N:10,7,6,13,1,11,12,5,2,3,8,4,9,14,15,19,16,20,17,21,22,18,23,24,25,26,27/E:(17,18)(19,20,21)(22,23,24)/F:m/E:m/rA:40nCCCCCCCCCCCCCNNOOOOO-O-O-O-O-OPPHHHHHHHHHHHHH/rB:d1;s2;d3;s4;;w6;s6;s8;s5;s3;s2;s7;s1d5;w8s11;d9;;;s4;s9;;;;;s12;s13d17s21s22;d18s23s24s25;s1;s6;s7;s10;s10;s10;s11;s11;s12;s12;s13;s13;s19;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.7321,-2,0;2.5981,-2.5,0;.866,-2.5,0;.866,-3.5,0;1.735,2.0001,0;0,-1,0;-1.7328,-.0038,0;3.4641,-2,0;0,2.0104,0;0,-2,0;1.7321,-4,0;3.8301,-.634,0;-4.3287,-1.5075,0;1.7328,-.0038,0;0,-4,0;4.8301,-2.366,0;5.1962,-1,0;-3.9647,-.141,0;-2.9621,-1.8716,0;-2.5981,-.505,0;4.3301,-1.5,0;-3.4634,-1.0063,0;-1.3012,1.7514,0;1.7321,-1.5,0;2.5981,-3,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-.5,-1,0;.5,-1,0;-1.4822,-.4364,0;-1.9834,.4289,0;3.2141,-1.567,0;3.7141,-2.433,0;2.1662,.2456,0;
Duplicates	DB02328_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02328_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02328_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02328_p7.sdf