CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31566_s0 (9558)

Formula C₉H₁₂ClN₃O₄S₂

MW 325.78

InChIKey VXLCNTLWWUDBSO-QMLCPYSLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.61

logP 3.756

PSA 135.12

MR 77.1908

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.2633

PM7_Total_Energy_ev -3627.68749

PM7_Electronic_Energy_ev -23697.19016

PM7_Dipole_Debye 8.62811

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.768

PM7_LUMO_Energy_ev -1.104

PM7_COSMO_Area_square_ang 284.29

PM7_COSMO_Volue_cubic_ang 316.38

PM7_Electron_Affinity_ev 1.104

PM7_Ionization_Energy_ev 9.768

PM7_Energy_Gap_ev 8.664

PM7_Global_Hardness_ev 4.332

PM7_Global_Softness_ev 0.23084025854108955

PM7_Chemical_Potential_ev -5.436

PM7_Electronigativity_ev 5.436

PM7_Back_Donation_Energy_ev -1.083

PM7_Electrophilicity_ev 3.4106759002770084

OPENEYE_Name (3~{S})-6-chloro-3-ethyl-1,1-dioxo-3,4-dihydro-2~{H}-1$l^{6},2,4-benzothiadiazine-7-sulfonamide

SMILES c1c2c(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)NC(N2)CC

Canonical_SMILES CC[C@H]1Nc2cc(Cl)c(cc2S(=O)(=O)N1)S(=O)(=O)N

InChI 1/C9H12ClN3O4S2/c1-2-9-12-6-3-5(10)7(18(11,14)15)4-8(6)19(16,17)13-9/h3-4,9,12-13H,2H2,1H3,(H2,11,14,15)/f/h11H2

InChI_3D 1S/C9H12ClN3O4S2/c1-2-9-12-6-3-5(10)7(18(11,14)15)4-8(6)19(16,17)13-9/h3-4,9,12-13H,2H2,1H3,(H2,11,14,15)/t9-/m0/s1

AuxInfo 1/1/N:8,9,1,2,6,3,5,4,7,19,12,10,11,15,16,13,14,18,17/E:(14,15)(16,17)/F:m/E:m/CRV:18.6,19.6/rA:31cCCCCCCCCCNNNOOOOSSClHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;;s7s8;s3s7;s7;;;;;;s4s11d13d14;s5s12d15d16;s6;s1;s2;s7;s8;s8;s8;s9;s9;s10;s11;s12;s12;/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;4.4085,-2.5907,0;4.0695,-1.6499,0;2.6026,-.5032,0;3.4774,1.0034,0;-1.735,2.0005,0;1.9614,2.2761,0;3.2488,2.2763,0;-1.3649,.6356,0;-.3701,2.3706,0;2.6052,1.5109,0;-.8675,1.5031,0;-.8653,-.5013,0;.8677,-.9978,0;.8678,2.0138,0;3.9687,.0821,0;4.8789,-2.4212,0;3.9382,-2.7602,0;4.5781,-3.0611,0;4.5399,-1.4804,0;3.5991,-1.8195,0;2.6012,-1.0032,0;3.911,1.2524,0;-2.1673,1.7492,0;-1.7365,2.5005,0;

Duplicates ChEBI31566_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31566_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31566_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31566_s0.sdf

Formula	C₉H₁₂ClN₃O₄S₂
MW	325.78
InChIKey	VXLCNTLWWUDBSO-QMLCPYSLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.61
logP	3.756
PSA	135.12
MR	77.1908
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.2633
PM7_Total_Energy_ev	-3627.68749
PM7_Electronic_Energy_ev	-23697.19016
PM7_Dipole_Debye	8.62811
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.768
PM7_LUMO_Energy_ev	-1.104
PM7_COSMO_Area_square_ang	284.29
PM7_COSMO_Volue_cubic_ang	316.38
PM7_Electron_Affinity_ev	1.104
PM7_Ionization_Energy_ev	9.768
PM7_Energy_Gap_ev	8.664
PM7_Global_Hardness_ev	4.332
PM7_Global_Softness_ev	0.23084025854108955
PM7_Chemical_Potential_ev	-5.436
PM7_Electronigativity_ev	5.436
PM7_Back_Donation_Energy_ev	-1.083
PM7_Electrophilicity_ev	3.4106759002770084
OPENEYE_Name	(3~{S})-6-chloro-3-ethyl-1,1-dioxo-3,4-dihydro-2~{H}-1$l^{6},2,4-benzothiadiazine-7-sulfonamide
SMILES	c1c2c(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)NC(N2)CC
Canonical_SMILES	CC[C@H]1Nc2cc(Cl)c(cc2S(=O)(=O)N1)S(=O)(=O)N
InChI	1/C9H12ClN3O4S2/c1-2-9-12-6-3-5(10)7(18(11,14)15)4-8(6)19(16,17)13-9/h3-4,9,12-13H,2H2,1H3,(H2,11,14,15)/f/h11H2
InChI_3D	1S/C9H12ClN3O4S2/c1-2-9-12-6-3-5(10)7(18(11,14)15)4-8(6)19(16,17)13-9/h3-4,9,12-13H,2H2,1H3,(H2,11,14,15)/t9-/m0/s1
AuxInfo	1/1/N:8,9,1,2,6,3,5,4,7,19,12,10,11,15,16,13,14,18,17/E:(14,15)(16,17)/F:m/E:m/CRV:18.6,19.6/rA:31cCCCCCCCCCNNNOOOOSSClHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;;s7s8;s3s7;s7;;;;;;s4s11d13d14;s5s12d15d16;s6;s1;s2;s7;s8;s8;s8;s9;s9;s10;s11;s12;s12;/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;4.4085,-2.5907,0;4.0695,-1.6499,0;2.6026,-.5032,0;3.4774,1.0034,0;-1.735,2.0005,0;1.9614,2.2761,0;3.2488,2.2763,0;-1.3649,.6356,0;-.3701,2.3706,0;2.6052,1.5109,0;-.8675,1.5031,0;-.8653,-.5013,0;.8677,-.9978,0;.8678,2.0138,0;3.9687,.0821,0;4.8789,-2.4212,0;3.9382,-2.7602,0;4.5781,-3.0611,0;4.5399,-1.4804,0;3.5991,-1.8195,0;2.6012,-1.0032,0;3.911,1.2524,0;-2.1673,1.7492,0;-1.7365,2.5005,0;
Duplicates	ChEBI31566_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31566_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31566_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31566_s0.sdf