CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180519_p0_t0 (96335)

Formula C₁₈H₂₂N₂O₅

MW 346.38

InChIKey TXCKTIBHURMASQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.39

logP 3.7584

PSA 89.38

MR 95.0282

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.78209

PM7_Total_Energy_ev -4352.22964

PM7_Electronic_Energy_ev -31980.82512

PM7_Dipole_Debye 5.79095

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.907

PM7_LUMO_Energy_ev -0.868

PM7_COSMO_Area_square_ang 385.3

PM7_COSMO_Volue_cubic_ang 419.42

PM7_Electron_Affinity_ev 0.868

PM7_Ionization_Energy_ev 8.907

PM7_Energy_Gap_ev 8.039

PM7_Global_Hardness_ev 4.0195

PM7_Global_Softness_ev 0.24878716258241074

PM7_Chemical_Potential_ev -4.8875

PM7_Electronigativity_ev 4.8875

PM7_Back_Donation_Energy_ev -1.004875

PM7_Electrophilicity_ev 2.971471109590745

OPENEYE_Name 2-(2,5-dimethoxy-4-nitro-phenyl)-~{N}-[(2-methoxyphenyl)methyl]ethanamine

SMILES c1ccc(c(c1)CNCCc2cc(c(cc2OC)[N+](=O)[O-])OC)OC

Canonical_SMILES COc1cc([N](=O)O)c(cc1CCNCc1ccccc1OC)OC

InChI 1/C18H22N2O5/c1-23-16-7-5-4-6-14(16)12-19-9-8-13-10-18(25-3)15(20(21)22)11-17(13)24-2/h4-7,10-11,19H,8-9,12H2,1-3H3

InChI_3D 1S/C18H23N2O5/c1-23-16-7-5-4-6-14(16)12-19-9-8-13-10-18(25-3)15(20(21)22)11-17(13)24-2/h4-7,10-11,19H,8-9,12H2,1-3H3,(H,21,22)

AuxInfo 1/0/N:13,15,14,1,2,3,4,16,18,5,6,17,8,7,9,10,12,11,19,20,21,22,23,25,24/E:(21,22)/CRV:20.5/rA:47nCCCCCCCCCCCCCCCCCCNN+O-OOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5;s6;d4s7;s5d9;d6s8;;;;s8;s7;s16;s17s18;s9;s20;d20;s10s13;s11s14;s12s15;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;1.7408,6.0002,0;3.4788,7.0001,0;.8675,1.5027,0;2.6113,5.4976,0;2.6083,7.5027,0;0,2.0104,0;1.7437,7.0002,0;3.4848,5.995,0;-.866,3.5104,0;.0117,7.0002,0;5.2168,5.995,0;2.6084,4.4976,0;1.735,2.0001,0;2.6054,3.4976,0;2.6025,2.4976,0;2.6069,8.5027,0;3.4722,9.004,0;1.7401,9.0015,0;0,3.0104,0;.8777,7.5002,0;4.3508,5.495,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3074,5.7508,0;3.9111,7.2514,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;.2617,6.5672,0;-.2383,7.4332,0;-.4213,6.7502,0;4.9668,6.428,0;5.4668,5.562,0;5.6498,6.245,0;3.1084,4.4961,0;2.1084,4.4991,0;1.4863,2.4339,0;1.9837,1.5664,0;3.1054,3.4961,0;2.1054,3.4991,0;3.0348,2.2463,0;

Duplicates ChEBI180519_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180519_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180519_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180519_p0_t0.sdf

Formula	C₁₈H₂₂N₂O₅
MW	346.38
InChIKey	TXCKTIBHURMASQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.39
logP	3.7584
PSA	89.38
MR	95.0282
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.78209
PM7_Total_Energy_ev	-4352.22964
PM7_Electronic_Energy_ev	-31980.82512
PM7_Dipole_Debye	5.79095
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.907
PM7_LUMO_Energy_ev	-0.868
PM7_COSMO_Area_square_ang	385.3
PM7_COSMO_Volue_cubic_ang	419.42
PM7_Electron_Affinity_ev	0.868
PM7_Ionization_Energy_ev	8.907
PM7_Energy_Gap_ev	8.039
PM7_Global_Hardness_ev	4.0195
PM7_Global_Softness_ev	0.24878716258241074
PM7_Chemical_Potential_ev	-4.8875
PM7_Electronigativity_ev	4.8875
PM7_Back_Donation_Energy_ev	-1.004875
PM7_Electrophilicity_ev	2.971471109590745
OPENEYE_Name	2-(2,5-dimethoxy-4-nitro-phenyl)-~{N}-[(2-methoxyphenyl)methyl]ethanamine
SMILES	c1ccc(c(c1)CNCCc2cc(c(cc2OC)[N+](=O)[O-])OC)OC
Canonical_SMILES	COc1cc([N](=O)O)c(cc1CCNCc1ccccc1OC)OC
InChI	1/C18H22N2O5/c1-23-16-7-5-4-6-14(16)12-19-9-8-13-10-18(25-3)15(20(21)22)11-17(13)24-2/h4-7,10-11,19H,8-9,12H2,1-3H3
InChI_3D	1S/C18H23N2O5/c1-23-16-7-5-4-6-14(16)12-19-9-8-13-10-18(25-3)15(20(21)22)11-17(13)24-2/h4-7,10-11,19H,8-9,12H2,1-3H3,(H,21,22)
AuxInfo	1/0/N:13,15,14,1,2,3,4,16,18,5,6,17,8,7,9,10,12,11,19,20,21,22,23,25,24/E:(21,22)/CRV:20.5/rA:47nCCCCCCCCCCCCCCCCCCNN+O-OOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5;s6;d4s7;s5d9;d6s8;;;;s8;s7;s16;s17s18;s9;s20;d20;s10s13;s11s14;s12s15;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;1.7408,6.0002,0;3.4788,7.0001,0;.8675,1.5027,0;2.6113,5.4976,0;2.6083,7.5027,0;0,2.0104,0;1.7437,7.0002,0;3.4848,5.995,0;-.866,3.5104,0;.0117,7.0002,0;5.2168,5.995,0;2.6084,4.4976,0;1.735,2.0001,0;2.6054,3.4976,0;2.6025,2.4976,0;2.6069,8.5027,0;3.4722,9.004,0;1.7401,9.0015,0;0,3.0104,0;.8777,7.5002,0;4.3508,5.495,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3074,5.7508,0;3.9111,7.2514,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;.2617,6.5672,0;-.2383,7.4332,0;-.4213,6.7502,0;4.9668,6.428,0;5.4668,5.562,0;5.6498,6.245,0;3.1084,4.4961,0;2.1084,4.4991,0;1.4863,2.4339,0;1.9837,1.5664,0;3.1054,3.4961,0;2.1054,3.4991,0;3.0348,2.2463,0;
Duplicates	ChEBI180519_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180519_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180519_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180519_p0_t0.sdf