CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4495_t0 (1787)

Formula C₈H₇ClN₂O₂S

MW 230.67

InChIKey GDLBFKVLRPITMI-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

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 1.1

logP 2.527

PSA 66.91

MR 61.6837

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.21889

PM7_Total_Energy_ev -2483.57013

PM7_Electronic_Energy_ev -13605.63798

PM7_Dipole_Debye 4.81327

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.529

PM7_LUMO_Energy_ev -1.145

PM7_COSMO_Area_square_ang 220.03

PM7_COSMO_Volue_cubic_ang 228.86

PM7_Electron_Affinity_ev 1.145

PM7_Ionization_Energy_ev 9.529

PM7_Energy_Gap_ev 8.384

PM7_Global_Hardness_ev 4.192

PM7_Global_Softness_ev 0.2385496183206107

PM7_Chemical_Potential_ev -5.337

PM7_Electronigativity_ev 5.337

PM7_Back_Donation_Energy_ev -1.048

PM7_Electrophilicity_ev 3.397372256679389

OPENEYE_Name 7-chloro-3-methyl-2~{H}-1$l^{6},2,4-benzothiadiazine 1,1-dioxide

SMILES c1cc(cc2c1N=C(NS2(=O)=O)C)Cl

Canonical_SMILES Clc1ccc2c(c1)S(=O)(=O)NC(=N2)C

InChI 1/C8H7ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-4H,1H3,(H,10,11)/f/h11H

InChI_3D 1S/C8H7ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-4H,1H3,(H,10,11)

AuxInfo 1/1/N:8,2,1,3,7,6,4,5,14,9,10,11,12,13/E:(12,13)/F:m/E:m/CRV:14.6/rA:21nCCCCCCCCNNOOSClHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s7;s4d7;s7;;;s5s10d11d12;s6;s1;s2;s3;s8;s8;s8;s10;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;3.4761,-.0036,0;4.3408,-.5059,0;2.6026,-.5032,0;3.4774,1.0034,0;1.9614,2.2761,0;3.2488,2.2763,0;2.6052,1.5109,0;-.8675,1.5031,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;4.5919,-.0736,0;4.7731,-.7571,0;4.0896,-.9383,0;3.911,1.2524,0;

Duplicates ChEBI4495_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4495_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4495_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4495_t0.sdf

Formula	C₈H₇ClN₂O₂S
MW	230.67
InChIKey	GDLBFKVLRPITMI-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
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	1.1
logP	2.527
PSA	66.91
MR	61.6837
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.21889
PM7_Total_Energy_ev	-2483.57013
PM7_Electronic_Energy_ev	-13605.63798
PM7_Dipole_Debye	4.81327
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.529
PM7_LUMO_Energy_ev	-1.145
PM7_COSMO_Area_square_ang	220.03
PM7_COSMO_Volue_cubic_ang	228.86
PM7_Electron_Affinity_ev	1.145
PM7_Ionization_Energy_ev	9.529
PM7_Energy_Gap_ev	8.384
PM7_Global_Hardness_ev	4.192
PM7_Global_Softness_ev	0.2385496183206107
PM7_Chemical_Potential_ev	-5.337
PM7_Electronigativity_ev	5.337
PM7_Back_Donation_Energy_ev	-1.048
PM7_Electrophilicity_ev	3.397372256679389
OPENEYE_Name	7-chloro-3-methyl-2~{H}-1$l^{6},2,4-benzothiadiazine 1,1-dioxide
SMILES	c1cc(cc2c1N=C(NS2(=O)=O)C)Cl
Canonical_SMILES	Clc1ccc2c(c1)S(=O)(=O)NC(=N2)C
InChI	1/C8H7ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-4H,1H3,(H,10,11)/f/h11H
InChI_3D	1S/C8H7ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-4H,1H3,(H,10,11)
AuxInfo	1/1/N:8,2,1,3,7,6,4,5,14,9,10,11,12,13/E:(12,13)/F:m/E:m/CRV:14.6/rA:21nCCCCCCCCNNOOSClHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s7;s4d7;s7;;;s5s10d11d12;s6;s1;s2;s3;s8;s8;s8;s10;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;3.4761,-.0036,0;4.3408,-.5059,0;2.6026,-.5032,0;3.4774,1.0034,0;1.9614,2.2761,0;3.2488,2.2763,0;2.6052,1.5109,0;-.8675,1.5031,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;4.5919,-.0736,0;4.7731,-.7571,0;4.0896,-.9383,0;3.911,1.2524,0;
Duplicates	ChEBI4495_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4495_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4495_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4495_t0.sdf