CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03287_p7 (3563)

Formula C₁₄H₁₈N₃O₈P

MW 387.29

InChIKey OBCQKAZQAHYUOZ-PDWDEMMZNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 47

Rotat_Bonds 14

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 11

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -3.57

logP -0.4973

PSA 196.22

MR 92.105

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -347.13261

PM7_Total_Energy_ev -5061.32208

PM7_Electronic_Energy_ev -37635.66067

PM7_Dipole_Debye 7.33338

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.786

PM7_LUMO_Energy_ev 5.054

PM7_COSMO_Area_square_ang 345.29

PM7_COSMO_Volue_cubic_ang 410.14

PM7_Electron_Affinity_ev -5.054

PM7_Ionization_Energy_ev 2.786

PM7_Energy_Gap_ev 7.84

PM7_Global_Hardness_ev 3.92

PM7_Global_Softness_ev 0.25510204081632654

PM7_Chemical_Potential_ev 1.134

PM7_Electronigativity_ev -1.134

PM7_Back_Donation_Energy_ev -0.98

PM7_Electrophilicity_ev 0.164025

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

SMILES c1c(c(c(c(n1)C)O)CN=C(C=COCC[NH3+])C(=O)[O-])COP(=O)([O-])[O-]

Canonical_SMILES [NH3+]CCO/C=C/C(=NCc1c(cnc(c1O)C)COP(=O)(O)O)/C(=O)O

InChI 1/C14H20N3O8P/c1-9-13(18)11(10(6-16-9)8-25-26(21,22)23)7-17-12(14(19)20)2-4-24-5-3-15/h2,4,6,18H,3,5,7-8,15H2,1H3,(H,19,20)(H2,21,22,23)/p-2/fC14H18N3O8P/h15H/q-2

InChI_3D 1S/C14H20N3O8P/c1-9-13(18)11(10(6-16-9)8-25-26(21,22)23)7-17-12(14(19)20)2-4-24-5-3-15/h2,4,6,18H,3,5,7-8,15H2,1H3,(H,19,20)(H2,21,22,23)/p+1/b4-2+,17-12+

AuxInfo 1/1/N:10,6,13,7,14,1,11,12,5,2,3,8,4,9,17,15,16,20,18,21,19,22,23,24,25,26/E:(19,20)(21,22,23)/F:m/E:m/rA:44nCCCCCCCCCCCCCCNNN+OOOO-O-O-OOPHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s4;;w6;s6;s8;s5;s3;s2;;s13;s1d5;w8s11;s13;d9;;s4;s9;;;s7s14;s12;d19s22s23s25;s1;s6;s7;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s20;s17;/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;4.3301,-4.5,0;3.4641,-4,0;0,2.0104,0;0,-2,0;5.1962,-5,0;1.7321,-4,0;-4.3287,-1.5075,0;1.7328,-.0038,0;0,-4,0;-3.9647,-.141,0;-2.9621,-1.8716,0;2.5981,-3.5,0;-2.5981,-.505,0;-3.4634,-1.0063,0;-1.3012,1.7514,0;1.7321,-1.5,0;3.0311,-2.25,0;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;4.0801,-4.933,0;4.5801,-4.067,0;3.7141,-3.567,0;3.2141,-4.433,0;4.9462,-5.433,0;5.4462,-4.567,0;2.1662,.2456,0;5.6292,-5.25,0;

Duplicates DB03287_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03287_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03287_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03287_p7.sdf

Formula	C₁₄H₁₈N₃O₈P
MW	387.29
InChIKey	OBCQKAZQAHYUOZ-PDWDEMMZNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	47
Rotat_Bonds	14
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	11
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-3.57
logP	-0.4973
PSA	196.22
MR	92.105
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-347.13261
PM7_Total_Energy_ev	-5061.32208
PM7_Electronic_Energy_ev	-37635.66067
PM7_Dipole_Debye	7.33338
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.786
PM7_LUMO_Energy_ev	5.054
PM7_COSMO_Area_square_ang	345.29
PM7_COSMO_Volue_cubic_ang	410.14
PM7_Electron_Affinity_ev	-5.054
PM7_Ionization_Energy_ev	2.786
PM7_Energy_Gap_ev	7.84
PM7_Global_Hardness_ev	3.92
PM7_Global_Softness_ev	0.25510204081632654
PM7_Chemical_Potential_ev	1.134
PM7_Electronigativity_ev	-1.134
PM7_Back_Donation_Energy_ev	-0.98
PM7_Electrophilicity_ev	0.164025
OPENEYE_Name	(~{E},2~{E})-4-(2-azaniumylethoxy)-2-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridyl]methylimino]but-3-enoate
SMILES	c1c(c(c(c(n1)C)O)CN=C(C=COCC[NH3+])C(=O)[O-])COP(=O)([O-])[O-]
Canonical_SMILES	[NH3+]CCO/C=C/C(=NCc1c(cnc(c1O)C)COP(=O)(O)O)/C(=O)O
InChI	1/C14H20N3O8P/c1-9-13(18)11(10(6-16-9)8-25-26(21,22)23)7-17-12(14(19)20)2-4-24-5-3-15/h2,4,6,18H,3,5,7-8,15H2,1H3,(H,19,20)(H2,21,22,23)/p-2/fC14H18N3O8P/h15H/q-2
InChI_3D	1S/C14H20N3O8P/c1-9-13(18)11(10(6-16-9)8-25-26(21,22)23)7-17-12(14(19)20)2-4-24-5-3-15/h2,4,6,18H,3,5,7-8,15H2,1H3,(H,19,20)(H2,21,22,23)/p+1/b4-2+,17-12+
AuxInfo	1/1/N:10,6,13,7,14,1,11,12,5,2,3,8,4,9,17,15,16,20,18,21,19,22,23,24,25,26/E:(19,20)(21,22,23)/F:m/E:m/rA:44nCCCCCCCCCCCCCCNNN+OOOO-O-O-OOPHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s4;;w6;s6;s8;s5;s3;s2;;s13;s1d5;w8s11;s13;d9;;s4;s9;;;s7s14;s12;d19s22s23s25;s1;s6;s7;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s20;s17;/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;4.3301,-4.5,0;3.4641,-4,0;0,2.0104,0;0,-2,0;5.1962,-5,0;1.7321,-4,0;-4.3287,-1.5075,0;1.7328,-.0038,0;0,-4,0;-3.9647,-.141,0;-2.9621,-1.8716,0;2.5981,-3.5,0;-2.5981,-.505,0;-3.4634,-1.0063,0;-1.3012,1.7514,0;1.7321,-1.5,0;3.0311,-2.25,0;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;4.0801,-4.933,0;4.5801,-4.067,0;3.7141,-3.567,0;3.2141,-4.433,0;4.9462,-5.433,0;5.4462,-4.567,0;2.1662,.2456,0;5.6292,-5.25,0;
Duplicates	DB03287_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03287_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03287_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03287_p7.sdf