CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107024_t0 (7457)

Formula C₁₀H₁₄N₂O₃

MW 210.23

InChIKey ZQTPOMUMEJTURV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 5

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 0.73

logP 3.3517

PSA 84.91

MR 59.0009

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.8723

PM7_Total_Energy_ev -2672.68915

PM7_Electronic_Energy_ev -15228.31668

PM7_Dipole_Debye 7.45671

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.635

PM7_LUMO_Energy_ev -1.019

PM7_COSMO_Area_square_ang 249.29

PM7_COSMO_Volue_cubic_ang 253.07

PM7_Electron_Affinity_ev 1.019

PM7_Ionization_Energy_ev 8.635

PM7_Energy_Gap_ev 7.616

PM7_Global_Hardness_ev 3.808

PM7_Global_Softness_ev 0.26260504201680673

PM7_Chemical_Potential_ev -4.827

PM7_Electronigativity_ev 4.827

PM7_Back_Donation_Energy_ev -0.952

PM7_Electrophilicity_ev 3.059339417016807

OPENEYE_Name 2-butoxy-5-nitro-aniline

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

Canonical_SMILES CCCCOc1ccc(cc1N)[N](=O)O

InChI 1/C10H14N2O3/c1-2-3-6-15-10-5-4-8(12(13)14)7-9(10)11/h4-5,7H,2-3,6,11H2,1H3

InChI_3D 1S/C10H15N2O3/c1-2-3-6-15-10-5-4-8(12(13)14)7-9(10)11/h4-5,7H,2-3,6,11H2,1H3,(H,13,14)

AuxInfo 1/0/N:7,8,9,1,2,10,3,5,4,6,11,12,13,14,15/E:(13,14)/CRV:12.5/rA:29nCCCCCCCCCCNN+O-OOHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s7;s8;s9;s4;s5;s12;d12;s6s10;s1;s2;s3;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-3.4641,5.0104,0;-2.5981,4.5104,0;-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;-3.2141,5.4434,0;-3.7141,4.5774,0;-3.8971,5.2604,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-.616,3.9434,0;-1.116,3.0774,0;1.7365,2.5001,0;2.1673,1.7489,0;

Duplicates CHEMBL107024_t0;CHEMBL107024_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107024_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107024_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107024_t0.sdf

Formula	C₁₀H₁₄N₂O₃
MW	210.23
InChIKey	ZQTPOMUMEJTURV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	5
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	0.73
logP	3.3517
PSA	84.91
MR	59.0009
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.8723
PM7_Total_Energy_ev	-2672.68915
PM7_Electronic_Energy_ev	-15228.31668
PM7_Dipole_Debye	7.45671
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.635
PM7_LUMO_Energy_ev	-1.019
PM7_COSMO_Area_square_ang	249.29
PM7_COSMO_Volue_cubic_ang	253.07
PM7_Electron_Affinity_ev	1.019
PM7_Ionization_Energy_ev	8.635
PM7_Energy_Gap_ev	7.616
PM7_Global_Hardness_ev	3.808
PM7_Global_Softness_ev	0.26260504201680673
PM7_Chemical_Potential_ev	-4.827
PM7_Electronigativity_ev	4.827
PM7_Back_Donation_Energy_ev	-0.952
PM7_Electrophilicity_ev	3.059339417016807
OPENEYE_Name	2-butoxy-5-nitro-aniline
SMILES	c1cc(c(cc1[N+](=O)[O-])N)OCCCC
Canonical_SMILES	CCCCOc1ccc(cc1N)[N](=O)O
InChI	1/C10H14N2O3/c1-2-3-6-15-10-5-4-8(12(13)14)7-9(10)11/h4-5,7H,2-3,6,11H2,1H3
InChI_3D	1S/C10H15N2O3/c1-2-3-6-15-10-5-4-8(12(13)14)7-9(10)11/h4-5,7H,2-3,6,11H2,1H3,(H,13,14)
AuxInfo	1/0/N:7,8,9,1,2,10,3,5,4,6,11,12,13,14,15/E:(13,14)/CRV:12.5/rA:29nCCCCCCCCCCNN+O-OOHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s7;s8;s9;s4;s5;s12;d12;s6s10;s1;s2;s3;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-3.4641,5.0104,0;-2.5981,4.5104,0;-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;-3.2141,5.4434,0;-3.7141,4.5774,0;-3.8971,5.2604,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-.616,3.9434,0;-1.116,3.0774,0;1.7365,2.5001,0;2.1673,1.7489,0;
Duplicates	CHEMBL107024_t0;CHEMBL107024_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107024_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107024_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107024_t0.sdf