CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196367_t0 (2539146)

Formula C₁₆H₁₅NO₄

MW 285.3

InChIKey WISFTPLXGNSVDF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.05

logP 3.9362

PSA 68.12

MR 80.5285

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.16711

PM7_Total_Energy_ev -3530.75158

PM7_Electronic_Energy_ev -22258.46138

PM7_Dipole_Debye 6.9091

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.248

PM7_LUMO_Energy_ev -1.455

PM7_COSMO_Area_square_ang 324.1

PM7_COSMO_Volue_cubic_ang 337.1

PM7_Electron_Affinity_ev 1.455

PM7_Ionization_Energy_ev 9.248

PM7_Energy_Gap_ev 7.793

PM7_Global_Hardness_ev 3.8965

PM7_Global_Softness_ev 0.25664057487488773

PM7_Chemical_Potential_ev -5.3515

PM7_Electronigativity_ev 5.3515

PM7_Back_Donation_Energy_ev -0.974125

PM7_Electrophilicity_ev 3.6749072565122547

OPENEYE_Name 1-[(4-methoxyphenyl)methoxy]-3-[(~{E})-2-nitrovinyl]benzene

SMILES c1cc(cc(c1)OCc2ccc(cc2)OC)C=C[N+](=O)[O-]

Canonical_SMILES COc1ccc(cc1)COc1cccc(c1)/C=C/[N](=O)O

InChI 1/C16H15NO4/c1-20-15-7-5-14(6-8-15)12-21-16-4-2-3-13(11-16)9-10-17(18)19/h2-11H,12H2,1H3

InChI_3D 1S/C16H16NO4/c1-20-15-7-5-14(6-8-15)12-21-16-4-2-3-13(11-16)9-10-17(18)19/h2-11H,12H2,1H3,(H,18,19)/b10-9+

AuxInfo 1/0/N:15,1,2,5,3,4,6,7,13,14,8,16,9,10,11,12,17,18,19,20,21/E:(5,6)(7,8)(18,19)/CRV:17.5/rA:36nCCCCCCCCCCCCCCCCN+O-OOOHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s2d8;s3d4;s6d7;d5s8;s9;w13;;s10;s14;s17;d17;s11s15;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s15;s15;s16;s16;/rC:-.8675,.4975,0;;-1.7291,5.0104,0;-2.5966,3.5079,0;-.8675,1.5027,0;-2.5997,5.513,0;-3.4672,4.0105,0;.8675,1.5027,0;.8675,.4975,0;-1.7321,4.0104,0;-3.4731,5.0156,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;-4.3391,6.5156,0;-.866,3.5104,0;3.4648,-.0063,0;4.3316,.4925,0;3.4634,-1.0063,0;-4.3391,5.5156,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.2958,5.2598,0;-2.5959,3.0079,0;-1.3012,1.7514,0;-2.5982,6.013,0;-3.8995,3.7592,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;-3.8391,6.5156,0;-4.8391,6.5156,0;-4.3391,7.0156,0;-.616,3.9434,0;-1.116,3.0774,0;

Duplicates CHEMBL5196367_t0;CHEMBL5196367_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196367_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196367_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196367_t0.sdf

Formula	C₁₆H₁₅NO₄
MW	285.3
InChIKey	WISFTPLXGNSVDF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.05
logP	3.9362
PSA	68.12
MR	80.5285
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.16711
PM7_Total_Energy_ev	-3530.75158
PM7_Electronic_Energy_ev	-22258.46138
PM7_Dipole_Debye	6.9091
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.248
PM7_LUMO_Energy_ev	-1.455
PM7_COSMO_Area_square_ang	324.1
PM7_COSMO_Volue_cubic_ang	337.1
PM7_Electron_Affinity_ev	1.455
PM7_Ionization_Energy_ev	9.248
PM7_Energy_Gap_ev	7.793
PM7_Global_Hardness_ev	3.8965
PM7_Global_Softness_ev	0.25664057487488773
PM7_Chemical_Potential_ev	-5.3515
PM7_Electronigativity_ev	5.3515
PM7_Back_Donation_Energy_ev	-0.974125
PM7_Electrophilicity_ev	3.6749072565122547
OPENEYE_Name	1-[(4-methoxyphenyl)methoxy]-3-[(~{E})-2-nitrovinyl]benzene
SMILES	c1cc(cc(c1)OCc2ccc(cc2)OC)C=C[N+](=O)[O-]
Canonical_SMILES	COc1ccc(cc1)COc1cccc(c1)/C=C/[N](=O)O
InChI	1/C16H15NO4/c1-20-15-7-5-14(6-8-15)12-21-16-4-2-3-13(11-16)9-10-17(18)19/h2-11H,12H2,1H3
InChI_3D	1S/C16H16NO4/c1-20-15-7-5-14(6-8-15)12-21-16-4-2-3-13(11-16)9-10-17(18)19/h2-11H,12H2,1H3,(H,18,19)/b10-9+
AuxInfo	1/0/N:15,1,2,5,3,4,6,7,13,14,8,16,9,10,11,12,17,18,19,20,21/E:(5,6)(7,8)(18,19)/CRV:17.5/rA:36nCCCCCCCCCCCCCCCCN+O-OOOHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s2d8;s3d4;s6d7;d5s8;s9;w13;;s10;s14;s17;d17;s11s15;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s15;s15;s16;s16;/rC:-.8675,.4975,0;;-1.7291,5.0104,0;-2.5966,3.5079,0;-.8675,1.5027,0;-2.5997,5.513,0;-3.4672,4.0105,0;.8675,1.5027,0;.8675,.4975,0;-1.7321,4.0104,0;-3.4731,5.0156,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;-4.3391,6.5156,0;-.866,3.5104,0;3.4648,-.0063,0;4.3316,.4925,0;3.4634,-1.0063,0;-4.3391,5.5156,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.2958,5.2598,0;-2.5959,3.0079,0;-1.3012,1.7514,0;-2.5982,6.013,0;-3.8995,3.7592,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;-3.8391,6.5156,0;-4.8391,6.5156,0;-4.3391,7.0156,0;-.616,3.9434,0;-1.116,3.0774,0;
Duplicates	CHEMBL5196367_t0;CHEMBL5196367_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196367_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196367_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196367_t0.sdf