CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48380_t0 (13961)

Formula C₁₆H₁₉N₃O₅

MW 333.34

InChIKey FGJZUPPLPIHQSE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 44

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.76

logP 2.88908

PSA 123.22

MR 88.7835

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.56568

PM7_Total_Energy_ev -4252.93594

PM7_Electronic_Energy_ev -30937.95067

PM7_Dipole_Debye 6.30761

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.752

PM7_LUMO_Energy_ev -1.726

PM7_COSMO_Area_square_ang 354.64

PM7_COSMO_Volue_cubic_ang 400.14

PM7_Electron_Affinity_ev 1.726

PM7_Ionization_Energy_ev 9.752

PM7_Energy_Gap_ev 8.026

PM7_Global_Hardness_ev 4.013

PM7_Global_Softness_ev 0.24919013207077

PM7_Chemical_Potential_ev -5.739

PM7_Electronigativity_ev 5.739

PM7_Back_Donation_Energy_ev -1.00325

PM7_Electrophilicity_ev 4.1036781709444305

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

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

Canonical_SMILES CCOc1cc(/C=C(/C(=O)N(CC)CC)C#N)cc(c1O)[N](=O)O

InChI 1/C16H19N3O5/c1-4-18(5-2)16(21)12(10-17)7-11-8-13(19(22)23)15(20)14(9-11)24-6-3/h7-9,20H,4-6H2,1-3H3

InChI_3D 1S/C16H20N3O5/c1-4-18(5-2)16(21)12(10-17)7-11-8-13(19(22)23)15(20)14(9-11)24-6-3/h7-9,20H,4-6H2,1-3H3,(H,22,23)/b12-7+

AuxInfo 1/0/N:11,12,13,14,15,16,8,2,3,1,4,9,5,6,7,10,17,18,19,23,21,20,22,24/E:(1,2)(4,5)(22,23)/CRV:19.5/rA:43nCCCCCCCCCCCCCCCCNNN+O-OOOOHHHHHHHHHHHHHHHHHHH/rB:;;d2s3;s2;d3;d5s6;s4;s1w8;s9;;;;s11;s12;s13;t1;s10s14s15;s5;s19;d10;d19;s7;s6s16;s2;s3;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s23;/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;2.7379,2.9972,0;-.866,-2.5,0;0,-4,0;1.7379,3.0001,0;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;0,3.0104,0;1.735,2.0001,0;-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;2.7365,2.4972,0;2.7394,3.4972,0;3.2379,2.9957,0;-1.116,-2.933,0;-.616,-2.067,0;-.5,-4,0;0,-4.5,0;1.7394,3.5001,0;1.2379,3.0016,0;-.433,3.2604,0;

Duplicates ChEBI48380_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48380_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48380_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48380_t0.sdf

Formula	C₁₆H₁₉N₃O₅
MW	333.34
InChIKey	FGJZUPPLPIHQSE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	44
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.76
logP	2.88908
PSA	123.22
MR	88.7835
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.56568
PM7_Total_Energy_ev	-4252.93594
PM7_Electronic_Energy_ev	-30937.95067
PM7_Dipole_Debye	6.30761
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.752
PM7_LUMO_Energy_ev	-1.726
PM7_COSMO_Area_square_ang	354.64
PM7_COSMO_Volue_cubic_ang	400.14
PM7_Electron_Affinity_ev	1.726
PM7_Ionization_Energy_ev	9.752
PM7_Energy_Gap_ev	8.026
PM7_Global_Hardness_ev	4.013
PM7_Global_Softness_ev	0.24919013207077
PM7_Chemical_Potential_ev	-5.739
PM7_Electronigativity_ev	5.739
PM7_Back_Donation_Energy_ev	-1.00325
PM7_Electrophilicity_ev	4.1036781709444305
OPENEYE_Name	(~{E})-2-cyano-3-(3-ethoxy-4-hydroxy-5-nitro-phenyl)-~{N},~{N}-diethyl-prop-2-enamide
SMILES	C(#N)C(=Cc1cc(c(c(c1)OCC)O)[N+](=O)[O-])C(=O)N(CC)CC
Canonical_SMILES	CCOc1cc(/C=C(/C(=O)N(CC)CC)C#N)cc(c1O)[N](=O)O
InChI	1/C16H19N3O5/c1-4-18(5-2)16(21)12(10-17)7-11-8-13(19(22)23)15(20)14(9-11)24-6-3/h7-9,20H,4-6H2,1-3H3
InChI_3D	1S/C16H20N3O5/c1-4-18(5-2)16(21)12(10-17)7-11-8-13(19(22)23)15(20)14(9-11)24-6-3/h7-9,20H,4-6H2,1-3H3,(H,22,23)/b12-7+
AuxInfo	1/0/N:11,12,13,14,15,16,8,2,3,1,4,9,5,6,7,10,17,18,19,23,21,20,22,24/E:(1,2)(4,5)(22,23)/CRV:19.5/rA:43nCCCCCCCCCCCCCCCCNNN+O-OOOOHHHHHHHHHHHHHHHHHHH/rB:;;d2s3;s2;d3;d5s6;s4;s1w8;s9;;;;s11;s12;s13;t1;s10s14s15;s5;s19;d10;d19;s7;s6s16;s2;s3;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s23;/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;2.7379,2.9972,0;-.866,-2.5,0;0,-4,0;1.7379,3.0001,0;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;0,3.0104,0;1.735,2.0001,0;-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;2.7365,2.4972,0;2.7394,3.4972,0;3.2379,2.9957,0;-1.116,-2.933,0;-.616,-2.067,0;-.5,-4,0;0,-4.5,0;1.7394,3.5001,0;1.2379,3.0016,0;-.433,3.2604,0;
Duplicates	ChEBI48380_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48380_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48380_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48380_t0.sdf