CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100793_t0 (834)

Formula C₁₁H₁₂N₄O₄S

MW 296.3

InChIKey NZNNWFPVQYZJNH-ROUYVKNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.59

logP 2.667

PSA 128.6

MR 79.0239

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.77424

PM7_Total_Energy_ev -3611.73555

PM7_Electronic_Energy_ev -23571.54474

PM7_Dipole_Debye 10.02061

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.64

PM7_LUMO_Energy_ev -1.562

PM7_COSMO_Area_square_ang 285.89

PM7_COSMO_Volue_cubic_ang 307.55

PM7_Electron_Affinity_ev 1.562

PM7_Ionization_Energy_ev 9.64

PM7_Energy_Gap_ev 8.078

PM7_Global_Hardness_ev 4.039

PM7_Global_Softness_ev 0.24758603614756128

PM7_Chemical_Potential_ev -5.601

PM7_Electronigativity_ev 5.601

PM7_Back_Donation_Energy_ev -1.00975

PM7_Electrophilicity_ev 3.883535652389205

OPENEYE_Name ~{N}-cyclobutyl-7-nitro-1,1-dioxo-2~{H}-1$l^{6},2,4-benzothiadiazin-3-amine

SMILES c1cc(cc2c1N=C(NS2(=O)=O)NC3CCC3)[N+](=O)[O-]

Canonical_SMILES O[N](=O)c1ccc2c(c1)S(=O)(=O)NC(=N2)NC1CCC1

InChI 1/C11H12N4O4S/c16-15(17)8-4-5-9-10(6-8)20(18,19)14-11(13-9)12-7-2-1-3-7/h4-7H,1-3H2,(H2,12,13,14)/f/h12,14H

InChI_3D 1S/C11H13N4O4S/c16-15(17)8-4-5-9-10(6-8)20(18,19)14-11(13-9)12-7-2-1-3-7/h4-7H,1-3H2,(H,16,17)(H2,12,13,14)

AuxInfo 1/1/N:8,9,10,2,1,3,11,5,4,6,7,14,12,13,15,16,17,18,19,20/E:(2,3)(16,17)(18,19)/F:m/E:m/CRV:15.5,20.6/rA:32nCCCCCCCCCCCNNNN+O-OOOSHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;s8;s8;s9s10;s4d7;s7;s7s11;s5;s15;d15;;;s6s13d18d19;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s13;s14;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;0,1.0057,0;1.7374,1.0057,0;3.4761,-.0036,0;7.2237,-.0046,0;6.3563,-.5023,0;6.726,.8627,0;5.8587,.365,0;2.6026,-.5032,0;3.4774,1.0034,0;4.3408,-.5059,0;-.8675,1.5031,0;-1.732,1.0005,0;-.8705,2.5031,0;1.9614,2.2761,0;3.2488,2.2763,0;2.6052,1.5109,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;7.6574,.2442,0;7.4725,-.4383,0;6.6052,-.936,0;5.9227,-.7512,0;6.4772,1.2964,0;7.1597,1.1116,0;5.6098,.7987,0;3.911,1.2524,0;4.3394,-1.0059,0;

Duplicates CHEMBL100793_t0;CHEMBL100793_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100793_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100793_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100793_t0.sdf

Formula	C₁₁H₁₂N₄O₄S
MW	296.3
InChIKey	NZNNWFPVQYZJNH-ROUYVKNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.59
logP	2.667
PSA	128.6
MR	79.0239
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.77424
PM7_Total_Energy_ev	-3611.73555
PM7_Electronic_Energy_ev	-23571.54474
PM7_Dipole_Debye	10.02061
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.64
PM7_LUMO_Energy_ev	-1.562
PM7_COSMO_Area_square_ang	285.89
PM7_COSMO_Volue_cubic_ang	307.55
PM7_Electron_Affinity_ev	1.562
PM7_Ionization_Energy_ev	9.64
PM7_Energy_Gap_ev	8.078
PM7_Global_Hardness_ev	4.039
PM7_Global_Softness_ev	0.24758603614756128
PM7_Chemical_Potential_ev	-5.601
PM7_Electronigativity_ev	5.601
PM7_Back_Donation_Energy_ev	-1.00975
PM7_Electrophilicity_ev	3.883535652389205
OPENEYE_Name	~{N}-cyclobutyl-7-nitro-1,1-dioxo-2~{H}-1$l^{6},2,4-benzothiadiazin-3-amine
SMILES	c1cc(cc2c1N=C(NS2(=O)=O)NC3CCC3)[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1ccc2c(c1)S(=O)(=O)NC(=N2)NC1CCC1
InChI	1/C11H12N4O4S/c16-15(17)8-4-5-9-10(6-8)20(18,19)14-11(13-9)12-7-2-1-3-7/h4-7H,1-3H2,(H2,12,13,14)/f/h12,14H
InChI_3D	1S/C11H13N4O4S/c16-15(17)8-4-5-9-10(6-8)20(18,19)14-11(13-9)12-7-2-1-3-7/h4-7H,1-3H2,(H,16,17)(H2,12,13,14)
AuxInfo	1/1/N:8,9,10,2,1,3,11,5,4,6,7,14,12,13,15,16,17,18,19,20/E:(2,3)(16,17)(18,19)/F:m/E:m/CRV:15.5,20.6/rA:32nCCCCCCCCCCCNNNN+O-OOOSHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;s8;s8;s9s10;s4d7;s7;s7s11;s5;s15;d15;;;s6s13d18d19;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s13;s14;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;0,1.0057,0;1.7374,1.0057,0;3.4761,-.0036,0;7.2237,-.0046,0;6.3563,-.5023,0;6.726,.8627,0;5.8587,.365,0;2.6026,-.5032,0;3.4774,1.0034,0;4.3408,-.5059,0;-.8675,1.5031,0;-1.732,1.0005,0;-.8705,2.5031,0;1.9614,2.2761,0;3.2488,2.2763,0;2.6052,1.5109,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;7.6574,.2442,0;7.4725,-.4383,0;6.6052,-.936,0;5.9227,-.7512,0;6.4772,1.2964,0;7.1597,1.1116,0;5.6098,.7987,0;3.911,1.2524,0;4.3394,-1.0059,0;
Duplicates	CHEMBL100793_t0;CHEMBL100793_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100793_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100793_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100793_t0.sdf