CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108064_t0 (8628)

Formula C₈H₁₀N₂O₃

MW 182.18

InChIKey AMMPGYPPRLWMLW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.26

logP 2.5715

PSA 84.91

MR 49.3869

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.99384

PM7_Total_Energy_ev -2372.77414

PM7_Electronic_Energy_ev -12394.29611

PM7_Dipole_Debye 7.28577

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.643

PM7_LUMO_Energy_ev -1.03

PM7_COSMO_Area_square_ang 209.76

PM7_COSMO_Volue_cubic_ang 209.01

PM7_Electron_Affinity_ev 1.03

PM7_Ionization_Energy_ev 8.643

PM7_Energy_Gap_ev 7.613

PM7_Global_Hardness_ev 3.8065

PM7_Global_Softness_ev 0.2627085248916327

PM7_Chemical_Potential_ev -4.8365

PM7_Electronigativity_ev 4.8365

PM7_Back_Donation_Energy_ev -0.951625

PM7_Electrophilicity_ev 3.0726037370287664

OPENEYE_Name 2-ethoxy-5-nitro-aniline

SMILES c1cc(c(cc1[N+](=O)[O-])N)OCC

Canonical_SMILES CCOc1ccc(cc1N)[N](=O)O

InChI 1/C8H10N2O3/c1-2-13-8-4-3-6(10(11)12)5-7(8)9/h3-5H,2,9H2,1H3

InChI_3D 1S/C8H11N2O3/c1-2-13-8-4-3-6(10(11)12)5-7(8)9/h3-5H,2,9H2,1H3,(H,11,12)

AuxInfo 1/0/N:7,8,1,2,3,5,4,6,9,10,11,12,13/E:(11,12)/CRV:10.5/rA:23nCCCCCCCCNN+O-OOHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s7;s4;s5;s10;d10;s6s8;s1;s2;s3;s7;s7;s7;s8;s8;s9;s9;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-1.7321,4.0104,0;-.866,3.5104,0;1.735,2.0001,0;0,-1,0;.866,-1.5,0;-.866,-1.5,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-1.9821,3.5774,0;-2.1651,4.2604,0;-1.4821,4.4434,0;-.616,3.9434,0;-1.116,3.0774,0;1.7365,2.5001,0;2.1673,1.7489,0;

Duplicates CHEMBL108064_t0;CHEMBL108064_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108064_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108064_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108064_t0.sdf

Formula	C₈H₁₀N₂O₃
MW	182.18
InChIKey	AMMPGYPPRLWMLW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.26
logP	2.5715
PSA	84.91
MR	49.3869
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.99384
PM7_Total_Energy_ev	-2372.77414
PM7_Electronic_Energy_ev	-12394.29611
PM7_Dipole_Debye	7.28577
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.643
PM7_LUMO_Energy_ev	-1.03
PM7_COSMO_Area_square_ang	209.76
PM7_COSMO_Volue_cubic_ang	209.01
PM7_Electron_Affinity_ev	1.03
PM7_Ionization_Energy_ev	8.643
PM7_Energy_Gap_ev	7.613
PM7_Global_Hardness_ev	3.8065
PM7_Global_Softness_ev	0.2627085248916327
PM7_Chemical_Potential_ev	-4.8365
PM7_Electronigativity_ev	4.8365
PM7_Back_Donation_Energy_ev	-0.951625
PM7_Electrophilicity_ev	3.0726037370287664
OPENEYE_Name	2-ethoxy-5-nitro-aniline
SMILES	c1cc(c(cc1[N+](=O)[O-])N)OCC
Canonical_SMILES	CCOc1ccc(cc1N)[N](=O)O
InChI	1/C8H10N2O3/c1-2-13-8-4-3-6(10(11)12)5-7(8)9/h3-5H,2,9H2,1H3
InChI_3D	1S/C8H11N2O3/c1-2-13-8-4-3-6(10(11)12)5-7(8)9/h3-5H,2,9H2,1H3,(H,11,12)
AuxInfo	1/0/N:7,8,1,2,3,5,4,6,9,10,11,12,13/E:(11,12)/CRV:10.5/rA:23nCCCCCCCCNN+O-OOHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s7;s4;s5;s10;d10;s6s8;s1;s2;s3;s7;s7;s7;s8;s8;s9;s9;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-1.7321,4.0104,0;-.866,3.5104,0;1.735,2.0001,0;0,-1,0;.866,-1.5,0;-.866,-1.5,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-1.9821,3.5774,0;-2.1651,4.2604,0;-1.4821,4.4434,0;-.616,3.9434,0;-1.116,3.0774,0;1.7365,2.5001,0;2.1673,1.7489,0;
Duplicates	CHEMBL108064_t0;CHEMBL108064_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108064_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108064_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108064_t0.sdf