CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100094_t0 (95)

Formula C₈H₄ClN₃O₄

MW 241.59

InChIKey NJSTWYWKRNSLNW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.8

logP 2.4282

PSA 100.85

MR 54.5115

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.75645

PM7_Total_Energy_ev -3036.77752

PM7_Electronic_Energy_ev -15998.26836

PM7_Dipole_Debye 5.01097

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.869

PM7_LUMO_Energy_ev -2.529

PM7_COSMO_Area_square_ang 227.85

PM7_COSMO_Volue_cubic_ang 235.34

PM7_Electron_Affinity_ev 2.529

PM7_Ionization_Energy_ev 9.869

PM7_Energy_Gap_ev 7.34

PM7_Global_Hardness_ev 3.67

PM7_Global_Softness_ev 0.2724795640326976

PM7_Chemical_Potential_ev -6.199

PM7_Electronigativity_ev 6.199

PM7_Back_Donation_Energy_ev -0.9175

PM7_Electrophilicity_ev 5.235367983651226

OPENEYE_Name 3-(4-chloro-3-nitro-phenyl)oxadiazol-3-ium-5-olate

SMILES c1cc(c(cc1[n+]2cc(on2)[O-])[N+](=O)[O-])Cl

Canonical_SMILES Oc1onn(c1)c1ccc(c(c1)[N](=O)O)Cl

InChI 1/C8H4ClN3O4/c9-6-2-1-5(3-7(6)12(14)15)11-4-8(13)16-10-11/h1-4H

InChI_3D 1S/C8H6ClN3O4/c9-6-2-1-5(3-7(6)12(14)15)11-4-8(13)16-10-11/h1-4,13H,(H,14,15)

AuxInfo 1/0/N:1,2,3,4,5,7,6,8,16,9,10,11,12,13,14,15/E:(14,15)/CRV:11+1,12.5,13-1/rA:20nCCCCCCCCNN+N+O-O-OOClHHHH/rB:d1;;;s1d3;s3;s2d6;d4;;s4s5d9;s6;s8;s11;d11;s8s9;s7;s1;s2;s3;s4;/rC:2.5827,-.7035,0;3.1725,-1.5174,0;1.1778,-1.7216,0;;1.5883,-.8097,0;1.7677,-2.5356,0;2.768,-2.4376,0;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;1.3571,-3.4474,0;-1.2577,1.2604,0;1.9416,-4.2589,0;.3622,-3.5478,0;.5008,1.5426,0;3.3548,-3.2473,0;2.7859,-.2467,0;3.6697,-1.4643,0;.6804,-1.7726,0;-.2944,-.4041,0;

Duplicates CHEMBL100094_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100094_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100094_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100094_t0.sdf

Formula	C₈H₄ClN₃O₄
MW	241.59
InChIKey	NJSTWYWKRNSLNW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.8
logP	2.4282
PSA	100.85
MR	54.5115
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.75645
PM7_Total_Energy_ev	-3036.77752
PM7_Electronic_Energy_ev	-15998.26836
PM7_Dipole_Debye	5.01097
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.869
PM7_LUMO_Energy_ev	-2.529
PM7_COSMO_Area_square_ang	227.85
PM7_COSMO_Volue_cubic_ang	235.34
PM7_Electron_Affinity_ev	2.529
PM7_Ionization_Energy_ev	9.869
PM7_Energy_Gap_ev	7.34
PM7_Global_Hardness_ev	3.67
PM7_Global_Softness_ev	0.2724795640326976
PM7_Chemical_Potential_ev	-6.199
PM7_Electronigativity_ev	6.199
PM7_Back_Donation_Energy_ev	-0.9175
PM7_Electrophilicity_ev	5.235367983651226
OPENEYE_Name	3-(4-chloro-3-nitro-phenyl)oxadiazol-3-ium-5-olate
SMILES	c1cc(c(cc1[n+]2cc(on2)[O-])[N+](=O)[O-])Cl
Canonical_SMILES	Oc1onn(c1)c1ccc(c(c1)[N](=O)O)Cl
InChI	1/C8H4ClN3O4/c9-6-2-1-5(3-7(6)12(14)15)11-4-8(13)16-10-11/h1-4H
InChI_3D	1S/C8H6ClN3O4/c9-6-2-1-5(3-7(6)12(14)15)11-4-8(13)16-10-11/h1-4,13H,(H,14,15)
AuxInfo	1/0/N:1,2,3,4,5,7,6,8,16,9,10,11,12,13,14,15/E:(14,15)/CRV:11+1,12.5,13-1/rA:20nCCCCCCCCNN+N+O-O-OOClHHHH/rB:d1;;;s1d3;s3;s2d6;d4;;s4s5d9;s6;s8;s11;d11;s8s9;s7;s1;s2;s3;s4;/rC:2.5827,-.7035,0;3.1725,-1.5174,0;1.1778,-1.7216,0;;1.5883,-.8097,0;1.7677,-2.5356,0;2.768,-2.4376,0;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;1.3571,-3.4474,0;-1.2577,1.2604,0;1.9416,-4.2589,0;.3622,-3.5478,0;.5008,1.5426,0;3.3548,-3.2473,0;2.7859,-.2467,0;3.6697,-1.4643,0;.6804,-1.7726,0;-.2944,-.4041,0;
Duplicates	CHEMBL100094_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100094_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100094_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100094_t0.sdf