CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00494_t0 (525)

Formula C₁₄H₁₅N₃O₅

MW 305.29

InChIKey JRURYQJSLYLRLN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.38

logP 2.19598

PSA 134.22

MR 79.5075

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.40759

PM7_Total_Energy_ev -3953.33738

PM7_Electronic_Energy_ev -26791.33609

PM7_Dipole_Debye 3.97023

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.736

PM7_LUMO_Energy_ev -1.87

PM7_COSMO_Area_square_ang 316.87

PM7_COSMO_Volue_cubic_ang 354.77

PM7_Electron_Affinity_ev 1.87

PM7_Ionization_Energy_ev 9.736

PM7_Energy_Gap_ev 7.866

PM7_Global_Hardness_ev 3.933

PM7_Global_Softness_ev 0.25425883549453343

PM7_Chemical_Potential_ev -5.803

PM7_Electronigativity_ev 5.803

PM7_Back_Donation_Energy_ev -0.98325

PM7_Electrophilicity_ev 4.2810588609204165

OPENEYE_Name (~{E})-2-cyano-3-(3,4-dihydroxy-5-nitro-phenyl)-~{N},~{N}-diethyl-prop-2-enamide

SMILES C(#N)C(=Cc1cc(c(c(c1)O)O)[N+](=O)[O-])C(=O)N(CC)CC

Canonical_SMILES CCN(C(=O)/C(=C/c1cc(O)c(c(c1)[N](=O)O)O)/C#N)CC

InChI 1/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3

InChI_3D 1S/C14H16N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3,(H,21,22)/b10-5+

AuxInfo 1/0/N:11,12,13,14,8,2,3,1,4,9,5,6,7,10,15,16,17,21,22,19,18,20/E:(1,2)(3,4)(21,22)/CRV:17.5/rA:37nCCCCCCCCCCCCCCNNN+O-OOOOHHHHHHHHHHHHHHH/rB:;;d2s3;s2;d3;d5s6;s4;s1w8;s9;;;s11;s12;t1;s10s13s14;s5;s17;d10;d17;s6;s7;s2;s3;s8;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s21;s22;/rC:1.7321,-1,0;-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;-1.7321,-2,0;1,-4,0;-.866,-2.5,0;0,-4,0;2.5981,-.5,0;0,-3,0;-1.735,2.0001,0;-2.5995,1.4976,0;1.7321,-3,0;-1.7379,3.0001,0;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-.433,-1.25,0;-1.4821,-1.567,0;-1.9821,-2.433,0;-2.1651,-1.75,0;1,-4.5,0;1,-3.5,0;1.5,-4,0;-1.116,-2.933,0;-.616,-2.067,0;-.5,-4,0;0,-4.5,0;1.7365,2.5001,0;-.433,3.2604,0;

Duplicates DB00494_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00494_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00494_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00494_t0.sdf

Formula	C₁₄H₁₅N₃O₅
MW	305.29
InChIKey	JRURYQJSLYLRLN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.38
logP	2.19598
PSA	134.22
MR	79.5075
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.40759
PM7_Total_Energy_ev	-3953.33738
PM7_Electronic_Energy_ev	-26791.33609
PM7_Dipole_Debye	3.97023
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.736
PM7_LUMO_Energy_ev	-1.87
PM7_COSMO_Area_square_ang	316.87
PM7_COSMO_Volue_cubic_ang	354.77
PM7_Electron_Affinity_ev	1.87
PM7_Ionization_Energy_ev	9.736
PM7_Energy_Gap_ev	7.866
PM7_Global_Hardness_ev	3.933
PM7_Global_Softness_ev	0.25425883549453343
PM7_Chemical_Potential_ev	-5.803
PM7_Electronigativity_ev	5.803
PM7_Back_Donation_Energy_ev	-0.98325
PM7_Electrophilicity_ev	4.2810588609204165
OPENEYE_Name	(~{E})-2-cyano-3-(3,4-dihydroxy-5-nitro-phenyl)-~{N},~{N}-diethyl-prop-2-enamide
SMILES	C(#N)C(=Cc1cc(c(c(c1)O)O)[N+](=O)[O-])C(=O)N(CC)CC
Canonical_SMILES	CCN(C(=O)/C(=C/c1cc(O)c(c(c1)[N](=O)O)O)/C#N)CC
InChI	1/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3
InChI_3D	1S/C14H16N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3,(H,21,22)/b10-5+
AuxInfo	1/0/N:11,12,13,14,8,2,3,1,4,9,5,6,7,10,15,16,17,21,22,19,18,20/E:(1,2)(3,4)(21,22)/CRV:17.5/rA:37nCCCCCCCCCCCCCCNNN+O-OOOOHHHHHHHHHHHHHHH/rB:;;d2s3;s2;d3;d5s6;s4;s1w8;s9;;;s11;s12;t1;s10s13s14;s5;s17;d10;d17;s6;s7;s2;s3;s8;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s21;s22;/rC:1.7321,-1,0;-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;-1.7321,-2,0;1,-4,0;-.866,-2.5,0;0,-4,0;2.5981,-.5,0;0,-3,0;-1.735,2.0001,0;-2.5995,1.4976,0;1.7321,-3,0;-1.7379,3.0001,0;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-.433,-1.25,0;-1.4821,-1.567,0;-1.9821,-2.433,0;-2.1651,-1.75,0;1,-4.5,0;1,-3.5,0;1.5,-4,0;-1.116,-2.933,0;-.616,-2.067,0;-.5,-4,0;0,-4.5,0;1.7365,2.5001,0;-.433,3.2604,0;
Duplicates	DB00494_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00494_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00494_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00494_t0.sdf