CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192584_t0 (106140)

Formula C₁₇H₁₈N₂O₅

MW 330.34

InChIKey RSXJVGBHRBQFFH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.09

logP 3.3938

PSA 100.71

MR 91.4425

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.34338

PM7_Total_Energy_ev -4175.40819

PM7_Electronic_Energy_ev -31145.12133

PM7_Dipole_Debye 7.01464

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.161

PM7_LUMO_Energy_ev -0.851

PM7_COSMO_Area_square_ang 330.27

PM7_COSMO_Volue_cubic_ang 396.02

PM7_Electron_Affinity_ev 0.851

PM7_Ionization_Energy_ev 9.161

PM7_Energy_Gap_ev 8.31

PM7_Global_Hardness_ev 4.155

PM7_Global_Softness_ev 0.24067388688327315

PM7_Chemical_Potential_ev -5.006

PM7_Electronigativity_ev 5.006

PM7_Back_Donation_Energy_ev -1.03875

PM7_Electrophilicity_ev 3.0156481347773765

OPENEYE_Name 2-[(~{E})-2-(4,5-dimethoxy-2-nitro-phenyl)ethyliminomethyl]phenol

SMILES c1ccc(c(c1)C=NCCc2cc(c(cc2[N+](=O)[O-])OC)OC)O

Canonical_SMILES COc1cc(CC/N=C/c2ccccc2O)c(cc1OC)[N](=O)O

InChI 1/C17H18N2O5/c1-23-16-9-12(14(19(21)22)10-17(16)24-2)7-8-18-11-13-5-3-4-6-15(13)20/h3-6,9-11,20H,7-8H2,1-2H3

InChI_3D 1S/C17H19N2O5/c1-23-16-9-12(14(19(21)22)10-17(16)24-2)7-8-18-11-13-5-3-4-6-15(13)20/h3-6,9-11,20H,7-8H2,1-2H3,(H,21,22)/b18-11+

AuxInfo 1/0/N:14,15,1,2,3,4,16,17,5,6,13,8,7,9,10,11,12,18,19,22,20,21,23,24/E:(21,22)/CRV:19.5/rA:42nCCCCCCCCCCCCCCCCCNN+O-OOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5;d6s8;d4s7;s5;s6d11;s7;;;s8;s16;w13s17;s9;s19;d19;s10;s11s14;s12s15;s1;s2;s3;s4;s5;s6;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;5.2021,3.99,0;6.9372,2.9849,0;.8675,1.5027,0;5.202,2.9899,0;6.0651,2.4848,0;0,2.0104,0;6.0741,4.49,0;6.946,3.99,0;1.735,2.0001,0;5.2081,5.99,0;7.8165,5.4874,0;4.3345,2.4925,0;3.467,1.995,0;2.5995,1.4976,0;6.0607,1.4849,0;6.9246,.981,0;5.1925,.9887,0;0,3.0104,0;6.0741,5.49,0;7.8135,4.4874,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.7694,4.2406,0;7.3687,2.7323,0;1.7365,2.5001,0;4.9581,5.557,0;5.4581,6.423,0;4.775,6.24,0;7.3165,5.4889,0;8.3165,5.4859,0;7.818,5.9874,0;4.5833,2.0587,0;4.0858,2.9262,0;3.7158,1.5613,0;3.2183,2.4288,0;-.433,3.2604,0;

Duplicates ChEBI192584_t0;ChEBI192584_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192584_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192584_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192584_t0.sdf

Formula	C₁₇H₁₈N₂O₅
MW	330.34
InChIKey	RSXJVGBHRBQFFH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.09
logP	3.3938
PSA	100.71
MR	91.4425
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.34338
PM7_Total_Energy_ev	-4175.40819
PM7_Electronic_Energy_ev	-31145.12133
PM7_Dipole_Debye	7.01464
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.161
PM7_LUMO_Energy_ev	-0.851
PM7_COSMO_Area_square_ang	330.27
PM7_COSMO_Volue_cubic_ang	396.02
PM7_Electron_Affinity_ev	0.851
PM7_Ionization_Energy_ev	9.161
PM7_Energy_Gap_ev	8.31
PM7_Global_Hardness_ev	4.155
PM7_Global_Softness_ev	0.24067388688327315
PM7_Chemical_Potential_ev	-5.006
PM7_Electronigativity_ev	5.006
PM7_Back_Donation_Energy_ev	-1.03875
PM7_Electrophilicity_ev	3.0156481347773765
OPENEYE_Name	2-[(~{E})-2-(4,5-dimethoxy-2-nitro-phenyl)ethyliminomethyl]phenol
SMILES	c1ccc(c(c1)C=NCCc2cc(c(cc2[N+](=O)[O-])OC)OC)O
Canonical_SMILES	COc1cc(CC/N=C/c2ccccc2O)c(cc1OC)[N](=O)O
InChI	1/C17H18N2O5/c1-23-16-9-12(14(19(21)22)10-17(16)24-2)7-8-18-11-13-5-3-4-6-15(13)20/h3-6,9-11,20H,7-8H2,1-2H3
InChI_3D	1S/C17H19N2O5/c1-23-16-9-12(14(19(21)22)10-17(16)24-2)7-8-18-11-13-5-3-4-6-15(13)20/h3-6,9-11,20H,7-8H2,1-2H3,(H,21,22)/b18-11+
AuxInfo	1/0/N:14,15,1,2,3,4,16,17,5,6,13,8,7,9,10,11,12,18,19,22,20,21,23,24/E:(21,22)/CRV:19.5/rA:42nCCCCCCCCCCCCCCCCCNN+O-OOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5;d6s8;d4s7;s5;s6d11;s7;;;s8;s16;w13s17;s9;s19;d19;s10;s11s14;s12s15;s1;s2;s3;s4;s5;s6;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;5.2021,3.99,0;6.9372,2.9849,0;.8675,1.5027,0;5.202,2.9899,0;6.0651,2.4848,0;0,2.0104,0;6.0741,4.49,0;6.946,3.99,0;1.735,2.0001,0;5.2081,5.99,0;7.8165,5.4874,0;4.3345,2.4925,0;3.467,1.995,0;2.5995,1.4976,0;6.0607,1.4849,0;6.9246,.981,0;5.1925,.9887,0;0,3.0104,0;6.0741,5.49,0;7.8135,4.4874,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.7694,4.2406,0;7.3687,2.7323,0;1.7365,2.5001,0;4.9581,5.557,0;5.4581,6.423,0;4.775,6.24,0;7.3165,5.4889,0;8.3165,5.4859,0;7.818,5.9874,0;4.5833,2.0587,0;4.0858,2.9262,0;3.7158,1.5613,0;3.2183,2.4288,0;-.433,3.2604,0;
Duplicates	ChEBI192584_t0;ChEBI192584_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192584_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192584_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192584_t0.sdf