CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102353 (2509)

Formula C₁₀H₁₂N₂O₂S

MW 224.28

InChIKey MNTIJYGEITVWHU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.33

logP 2.3794

PSA 57.79

MR 63.9737

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.95934

PM7_Total_Energy_ev -2529.38699

PM7_Electronic_Energy_ev -15864.28385

PM7_Dipole_Debye 6.41037

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.544

PM7_LUMO_Energy_ev -0.201

PM7_COSMO_Area_square_ang 222.03

PM7_COSMO_Volue_cubic_ang 240.98

PM7_Electron_Affinity_ev 0.201

PM7_Ionization_Energy_ev 8.544

PM7_Energy_Gap_ev 8.343

PM7_Global_Hardness_ev 4.1715

PM7_Global_Softness_ev 0.239721922569819

PM7_Chemical_Potential_ev -4.3725

PM7_Electronigativity_ev 4.3725

PM7_Back_Donation_Energy_ev -1.042875

PM7_Electrophilicity_ev 2.2915925026968718

OPENEYE_Name (3~{a}~{R})-2,3,3~{a},4-tetrahydro-1~{H}-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide

SMILES c1ccc2c(c1)N3CCCC3NS2(=O)=O

Canonical_SMILES O=S1(=O)N[C@@H]2CCCN2c2c1cccc2

InChI 1/C10H12N2O2S/c13-15(14)9-5-2-1-4-8(9)12-7-3-6-10(12)11-15/h1-2,4-5,10-11H,3,6-7H2

InChI_3D 1S/C10H12N2O2S/c13-15(14)9-5-2-1-4-8(9)12-7-3-6-10(12)11-15/h1-2,4-5,10-11H,3,6-7H2/t10-/m0/s1

AuxInfo 1/0/N:1,2,7,3,4,8,9,5,6,10,11,12,13,14,15/E:(13,14)/CRV:15.6/rA:27cCCCCCCCCCCNNOOSHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s8;s10;s5s9s10;;;s6s11d13d14;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s11;/rC:0,1.0056,0;;.8679,1.5134,0;.8679,-.4978,0;1.7358,1.0056,0;1.7371,0,0;3.817,2.5999,0;4.224,1.6775,0;2.814,2.4976,0;3.4726,1.0054,0;3.4748,.0022,0;2.6012,1.5124,0;3.2461,-1.2653,0;1.9613,-1.2652,0;2.6038,-.4989,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;.8677,-.9978,0;3.7146,3.0893,0;4.293,2.7529,0;4.6578,1.9261,0;4.5166,1.272,0;2.3169,2.5515,0;2.8156,2.9976,0;3.0394,.7557,0;3.9079,-.2477,0;

Duplicates CHEMBL102353;CHEMBL319690_s0;CHEMBL320642

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102353.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102353.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102353.sdf

Formula	C₁₀H₁₂N₂O₂S
MW	224.28
InChIKey	MNTIJYGEITVWHU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.33
logP	2.3794
PSA	57.79
MR	63.9737
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.95934
PM7_Total_Energy_ev	-2529.38699
PM7_Electronic_Energy_ev	-15864.28385
PM7_Dipole_Debye	6.41037
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.544
PM7_LUMO_Energy_ev	-0.201
PM7_COSMO_Area_square_ang	222.03
PM7_COSMO_Volue_cubic_ang	240.98
PM7_Electron_Affinity_ev	0.201
PM7_Ionization_Energy_ev	8.544
PM7_Energy_Gap_ev	8.343
PM7_Global_Hardness_ev	4.1715
PM7_Global_Softness_ev	0.239721922569819
PM7_Chemical_Potential_ev	-4.3725
PM7_Electronigativity_ev	4.3725
PM7_Back_Donation_Energy_ev	-1.042875
PM7_Electrophilicity_ev	2.2915925026968718
OPENEYE_Name	(3~{a}~{R})-2,3,3~{a},4-tetrahydro-1~{H}-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide
SMILES	c1ccc2c(c1)N3CCCC3NS2(=O)=O
Canonical_SMILES	O=S1(=O)N[C@@H]2CCCN2c2c1cccc2
InChI	1/C10H12N2O2S/c13-15(14)9-5-2-1-4-8(9)12-7-3-6-10(12)11-15/h1-2,4-5,10-11H,3,6-7H2
InChI_3D	1S/C10H12N2O2S/c13-15(14)9-5-2-1-4-8(9)12-7-3-6-10(12)11-15/h1-2,4-5,10-11H,3,6-7H2/t10-/m0/s1
AuxInfo	1/0/N:1,2,7,3,4,8,9,5,6,10,11,12,13,14,15/E:(13,14)/CRV:15.6/rA:27cCCCCCCCCCCNNOOSHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s8;s10;s5s9s10;;;s6s11d13d14;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s11;/rC:0,1.0056,0;;.8679,1.5134,0;.8679,-.4978,0;1.7358,1.0056,0;1.7371,0,0;3.817,2.5999,0;4.224,1.6775,0;2.814,2.4976,0;3.4726,1.0054,0;3.4748,.0022,0;2.6012,1.5124,0;3.2461,-1.2653,0;1.9613,-1.2652,0;2.6038,-.4989,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;.8677,-.9978,0;3.7146,3.0893,0;4.293,2.7529,0;4.6578,1.9261,0;4.5166,1.272,0;2.3169,2.5515,0;2.8156,2.9976,0;3.0394,.7557,0;3.9079,-.2477,0;
Duplicates	CHEMBL102353;CHEMBL319690_s0;CHEMBL320642
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102353.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102353.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102353.sdf