CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3018 (981)

Formula C₁₀H₁₂N₂O₃S

MW 240.28

InChIKey ZOMSMJKLGFBRBS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.04

logP 2.3642

PSA 74.86

MR 67.3452

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.23911

PM7_Total_Energy_ev -2825.53381

PM7_Electronic_Energy_ev -17806.90851

PM7_Dipole_Debye 2.67351

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.694

PM7_LUMO_Energy_ev -0.897

PM7_COSMO_Area_square_ang 236.29

PM7_COSMO_Volue_cubic_ang 259.42

PM7_Electron_Affinity_ev 0.897

PM7_Ionization_Energy_ev 9.694

PM7_Energy_Gap_ev 8.797

PM7_Global_Hardness_ev 4.3985

PM7_Global_Softness_ev 0.22735023303398885

PM7_Chemical_Potential_ev -5.2955

PM7_Electronigativity_ev 5.2955

PM7_Back_Donation_Energy_ev -1.099625

PM7_Electrophilicity_ev 3.1877140218256224

OPENEYE_Name 3-isopropyl-2,2-dioxo-1~{H}-2$l^{6},1,3-benzothiadiazin-4-one

SMILES c1ccc2c(c1)C(=O)N(S(=O)(=O)N2)C(C)C

Canonical_SMILES CC(N1C(=O)c2ccccc2NS1(=O)=O)C

InChI 1/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3

InChI_3D 1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3

AuxInfo 1/0/N:8,9,1,2,3,4,10,5,6,7,11,12,13,14,15,16/E:(1,2)(14,15)/CRV:16.6/rA:28nCCCCCCCCCCNNOOOSHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;s8s9;s6;s7s10;d7;;;s11s12d14d15;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s11;/rC:;0,1.0057,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;2.6026,-.5032,0;5.854,-1.385,0;4.487,-1.7473,0;4.9893,-.8827,0;2.6052,1.5109,0;3.4761,-.0036,0;2.5998,-1.5032,0;3.8219,1.9422,0;4.4619,.8278,0;3.4774,1.0034,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;.8678,2.0138,0;5.6028,-1.8173,0;6.1051,-.9526,0;6.2863,-1.6361,0;4.9193,-1.9985,0;4.2358,-2.1797,0;4.0546,-1.4962,0;5.2405,-.4503,0;2.6051,2.0109,0;

Duplicates ChEBI3018

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3018.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3018.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3018.sdf

Formula	C₁₀H₁₂N₂O₃S
MW	240.28
InChIKey	ZOMSMJKLGFBRBS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.04
logP	2.3642
PSA	74.86
MR	67.3452
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.23911
PM7_Total_Energy_ev	-2825.53381
PM7_Electronic_Energy_ev	-17806.90851
PM7_Dipole_Debye	2.67351
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.694
PM7_LUMO_Energy_ev	-0.897
PM7_COSMO_Area_square_ang	236.29
PM7_COSMO_Volue_cubic_ang	259.42
PM7_Electron_Affinity_ev	0.897
PM7_Ionization_Energy_ev	9.694
PM7_Energy_Gap_ev	8.797
PM7_Global_Hardness_ev	4.3985
PM7_Global_Softness_ev	0.22735023303398885
PM7_Chemical_Potential_ev	-5.2955
PM7_Electronigativity_ev	5.2955
PM7_Back_Donation_Energy_ev	-1.099625
PM7_Electrophilicity_ev	3.1877140218256224
OPENEYE_Name	3-isopropyl-2,2-dioxo-1~{H}-2$l^{6},1,3-benzothiadiazin-4-one
SMILES	c1ccc2c(c1)C(=O)N(S(=O)(=O)N2)C(C)C
Canonical_SMILES	CC(N1C(=O)c2ccccc2NS1(=O)=O)C
InChI	1/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3
InChI_3D	1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3
AuxInfo	1/0/N:8,9,1,2,3,4,10,5,6,7,11,12,13,14,15,16/E:(1,2)(14,15)/CRV:16.6/rA:28nCCCCCCCCCCNNOOOSHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;s8s9;s6;s7s10;d7;;;s11s12d14d15;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s11;/rC:;0,1.0057,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;2.6026,-.5032,0;5.854,-1.385,0;4.487,-1.7473,0;4.9893,-.8827,0;2.6052,1.5109,0;3.4761,-.0036,0;2.5998,-1.5032,0;3.8219,1.9422,0;4.4619,.8278,0;3.4774,1.0034,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;.8678,2.0138,0;5.6028,-1.8173,0;6.1051,-.9526,0;6.2863,-1.6361,0;4.9193,-1.9985,0;4.2358,-2.1797,0;4.0546,-1.4962,0;5.2405,-.4503,0;2.6051,2.0109,0;
Duplicates	ChEBI3018
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3018.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3018.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3018.sdf