CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100094_t1 (96)

Formula C₈H₅ClN₃O₄

MW 242.6

InChIKey NJSTWYWKRNSLNW-PGQAUJNKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 21

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.87

logP 2.5368

PSA 97.01

MR 56.092

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 208.65505

PM7_Total_Energy_ev -3042.51642

PM7_Electronic_Energy_ev -16244.79776

PM7_Dipole_Debye 13.42182

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.971

PM7_LUMO_Energy_ev -6.758

PM7_COSMO_Area_square_ang 231.07

PM7_COSMO_Volue_cubic_ang 237.76

PM7_Electron_Affinity_ev 6.758

PM7_Ionization_Energy_ev 13.971

PM7_Energy_Gap_ev 7.213

PM7_Global_Hardness_ev 3.6065

PM7_Global_Softness_ev 0.2772771384999307

PM7_Chemical_Potential_ev -10.3645

PM7_Electronigativity_ev 10.3645

PM7_Back_Donation_Energy_ev -0.901625

PM7_Electrophilicity_ev 14.892951649798974

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

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/p+1/fC8H5ClN3O4/h13H/q+1

InChI_3D 1S/C8H5ClN3O4/c9-6-2-1-5(3-7(6)12(14)15)11-4-8(13)16-10-11/h1-4,13H

AuxInfo 1/1/N:1,2,3,4,5,7,6,8,16,9,10,11,12,13,14,15/E:(14,15)/F:m/E:m/CRV:11+1,12.5,13-1/rA:21nCCCCCCCCNN+NOOOOClHHHHH/rB:d1;;;s1d3;s3;s2d6;d4;;s4s5d9;s6;s8;d11;d11;s8s9;s7;s1;s2;s3;s4;s12;/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;-1.6291,.9257,0;

Duplicates CHEMBL100094_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100094_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100094_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100094_t1.sdf

Formula	C₈H₅ClN₃O₄
MW	242.6
InChIKey	NJSTWYWKRNSLNW-PGQAUJNKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	21
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.87
logP	2.5368
PSA	97.01
MR	56.092
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	208.65505
PM7_Total_Energy_ev	-3042.51642
PM7_Electronic_Energy_ev	-16244.79776
PM7_Dipole_Debye	13.42182
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.971
PM7_LUMO_Energy_ev	-6.758
PM7_COSMO_Area_square_ang	231.07
PM7_COSMO_Volue_cubic_ang	237.76
PM7_Electron_Affinity_ev	6.758
PM7_Ionization_Energy_ev	13.971
PM7_Energy_Gap_ev	7.213
PM7_Global_Hardness_ev	3.6065
PM7_Global_Softness_ev	0.2772771384999307
PM7_Chemical_Potential_ev	-10.3645
PM7_Electronigativity_ev	10.3645
PM7_Back_Donation_Energy_ev	-0.901625
PM7_Electrophilicity_ev	14.892951649798974
OPENEYE_Name	3-(4-chloro-3-nitro-phenyl)oxadiazol-3-ium-5-ol
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/p+1/fC8H5ClN3O4/h13H/q+1
InChI_3D	1S/C8H5ClN3O4/c9-6-2-1-5(3-7(6)12(14)15)11-4-8(13)16-10-11/h1-4,13H
AuxInfo	1/1/N:1,2,3,4,5,7,6,8,16,9,10,11,12,13,14,15/E:(14,15)/F:m/E:m/CRV:11+1,12.5,13-1/rA:21nCCCCCCCCNN+NOOOOClHHHHH/rB:d1;;;s1d3;s3;s2d6;d4;;s4s5d9;s6;s8;d11;d11;s8s9;s7;s1;s2;s3;s4;s12;/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;-1.6291,.9257,0;
Duplicates	CHEMBL100094_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100094_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100094_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100094_t1.sdf