CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186652_t0 (2528518)

Formula C₁₂H₁₂N₂O₃

MW 232.24

InChIKey OJCJBEGQDJAGGU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 2

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 0.86

logP 3.0235

PSA 63.82

MR 64.8635

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.04832

PM7_Total_Energy_ev -2890.33793

PM7_Electronic_Energy_ev -17782.80512

PM7_Dipole_Debye 7.90407

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.272

PM7_LUMO_Energy_ev -0.312

PM7_COSMO_Area_square_ang 251.97

PM7_COSMO_Volue_cubic_ang 274.56

PM7_Electron_Affinity_ev 0.312

PM7_Ionization_Energy_ev 9.272

PM7_Energy_Gap_ev 8.96

PM7_Global_Hardness_ev 4.48

PM7_Global_Softness_ev 0.22321428571428573

PM7_Chemical_Potential_ev -4.792

PM7_Electronigativity_ev 4.792

PM7_Back_Donation_Energy_ev -1.12

PM7_Electrophilicity_ev 2.562864285714286

OPENEYE_Name 2-(4-methoxyphenyl)-1-methyl-3-nitro-pyrrole

SMILES c1cc(ccc1c2c(ccn2C)[N+](=O)[O-])OC

Canonical_SMILES COc1ccc(cc1)c1n(C)ccc1[N](=O)O

InChI 1/C12H12N2O3/c1-13-8-7-11(14(15)16)12(13)9-3-5-10(17-2)6-4-9/h3-8H,1-2H3

InChI_3D 1S/C12H13N2O3/c1-13-8-7-11(14(15)16)12(13)9-3-5-10(17-2)6-4-9/h3-8H,1-2H3,(H,15,16)

AuxInfo 1/0/N:11,12,1,2,3,4,5,6,7,9,8,10,13,14,15,16,17/E:(3,4)(5,6)(15,16)/CRV:14.5/rA:29nCCCCCCCCCCCCNN+O-OOHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s5;s3d4;s7d8;;;s6s10s11;s8;s14;d14;s9s12;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;/rC:3.1849,2.4687,0;3.7187,.8179,0;4.1413,2.778,0;4.6751,1.1272,0;;-.3065,.9518,0;2.9784,1.4902,0;1.0015,0,0;4.8913,2.1088,0;1.3133,.9518,0;.4993,2.5426,0;6.0521,3.3944,0;.5008,1.5426,0;1.5883,-.8097,0;2.583,-.7064,0;1.1805,-1.7228,0;5.8428,2.4165,0;2.8133,2.8033,0;3.6133,.3291,0;4.2445,3.2673,0;5.0452,.791,0;-.2944,-.4041,0;-.7821,1.1061,0;-.0007,2.5418,0;.9993,2.5434,0;.4985,3.0426,0;5.5631,3.499,0;6.541,3.2897,0;6.1567,3.8833,0;

Duplicates CHEMBL5186652_t0;CHEMBL5186652_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186652_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186652_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186652_t0.sdf

Formula	C₁₂H₁₂N₂O₃
MW	232.24
InChIKey	OJCJBEGQDJAGGU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	2
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	0.86
logP	3.0235
PSA	63.82
MR	64.8635
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.04832
PM7_Total_Energy_ev	-2890.33793
PM7_Electronic_Energy_ev	-17782.80512
PM7_Dipole_Debye	7.90407
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.272
PM7_LUMO_Energy_ev	-0.312
PM7_COSMO_Area_square_ang	251.97
PM7_COSMO_Volue_cubic_ang	274.56
PM7_Electron_Affinity_ev	0.312
PM7_Ionization_Energy_ev	9.272
PM7_Energy_Gap_ev	8.96
PM7_Global_Hardness_ev	4.48
PM7_Global_Softness_ev	0.22321428571428573
PM7_Chemical_Potential_ev	-4.792
PM7_Electronigativity_ev	4.792
PM7_Back_Donation_Energy_ev	-1.12
PM7_Electrophilicity_ev	2.562864285714286
OPENEYE_Name	2-(4-methoxyphenyl)-1-methyl-3-nitro-pyrrole
SMILES	c1cc(ccc1c2c(ccn2C)[N+](=O)[O-])OC
Canonical_SMILES	COc1ccc(cc1)c1n(C)ccc1[N](=O)O
InChI	1/C12H12N2O3/c1-13-8-7-11(14(15)16)12(13)9-3-5-10(17-2)6-4-9/h3-8H,1-2H3
InChI_3D	1S/C12H13N2O3/c1-13-8-7-11(14(15)16)12(13)9-3-5-10(17-2)6-4-9/h3-8H,1-2H3,(H,15,16)
AuxInfo	1/0/N:11,12,1,2,3,4,5,6,7,9,8,10,13,14,15,16,17/E:(3,4)(5,6)(15,16)/CRV:14.5/rA:29nCCCCCCCCCCCCNN+O-OOHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s5;s3d4;s7d8;;;s6s10s11;s8;s14;d14;s9s12;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;/rC:3.1849,2.4687,0;3.7187,.8179,0;4.1413,2.778,0;4.6751,1.1272,0;;-.3065,.9518,0;2.9784,1.4902,0;1.0015,0,0;4.8913,2.1088,0;1.3133,.9518,0;.4993,2.5426,0;6.0521,3.3944,0;.5008,1.5426,0;1.5883,-.8097,0;2.583,-.7064,0;1.1805,-1.7228,0;5.8428,2.4165,0;2.8133,2.8033,0;3.6133,.3291,0;4.2445,3.2673,0;5.0452,.791,0;-.2944,-.4041,0;-.7821,1.1061,0;-.0007,2.5418,0;.9993,2.5434,0;.4985,3.0426,0;5.5631,3.499,0;6.541,3.2897,0;6.1567,3.8833,0;
Duplicates	CHEMBL5186652_t0;CHEMBL5186652_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186652_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186652_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186652_t0.sdf