CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15203 (12304)

Formula C₉H₁₁ClN₂O₄S

MW 278.71

InChIKey KXSAIQPPGSSNKX-QMLCPYSLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.62

logP 2.4449

PSA 99.03

MR 61.6021

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.73605

PM7_Total_Energy_ev -3250.38704

PM7_Electronic_Energy_ev -19249.04175

PM7_Dipole_Debye 3.7971

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.239

PM7_LUMO_Energy_ev -0.462

PM7_COSMO_Area_square_ang 267.3

PM7_COSMO_Volue_cubic_ang 281.47

PM7_Electron_Affinity_ev 0.462

PM7_Ionization_Energy_ev 9.239

PM7_Energy_Gap_ev 8.777

PM7_Global_Hardness_ev 4.3885

PM7_Global_Softness_ev 0.2278682921271505

PM7_Chemical_Potential_ev -4.8505

PM7_Electronigativity_ev 4.8505

PM7_Back_Donation_Energy_ev -1.097125

PM7_Electrophilicity_ev 2.680568559872394

OPENEYE_Name (2~{S})-6-chloro-2-[(sulfamoylamino)methyl]-2,3-dihydro-1,4-benzodioxine

SMILES c1cc(cc2c1OC(CO2)CNS(=O)(=O)N)Cl

Canonical_SMILES Clc1ccc2c(c1)OC[C@@H](O2)CNS(=O)(=O)N

InChI 1/C9H11ClN2O4S/c10-6-1-2-8-9(3-6)15-5-7(16-8)4-12-17(11,13)14/h1-3,7,12H,4-5H2,(H2,11,13,14)/f/h11H2

InChI_3D 1S/C9H11ClN2O4S/c10-6-1-2-8-9(3-6)15-5-7(16-8)4-12-17(11,13)14/h1-3,7,12H,4-5H2,(H2,11,13,14)/t7-/m0/s1

AuxInfo 1/1/N:2,1,3,9,7,6,8,4,5,17,10,11,12,13,14,15,16/E:(13,14)/F:m/E:m/CRV:17.6/rA:28cCCCCCCCCCNNOOOOSClHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s7;s8;;s9;;;s5s7;s4s8;s10s11d12d13;s6;s1;s2;s3;s7;s7;s8;s9;s9;s10;s10;s11;/rC:.8679,.5078,0;;.8679,-1.5035,0;1.7358,0,0;1.7371,-1.0057,0;0,-1.0057,0;3.4748,-1.0035,0;3.4735,.0022,0;3.8156,.9419,0;6.1273,2.2287,0;4.1577,1.8815,0;4.9689,3.0399,0;5.3161,1.0703,0;2.6038,-1.5046,0;2.6012,.5067,0;5.1425,2.0551,0;-.8653,-1.5069,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;3.9672,-.9165,0;3.6455,-1.4734,0;3.966,-.0843,0;3.3458,1.1129,0;4.2854,.7708,0;6.4487,1.8456,0;6.2984,2.6985,0;3.8363,2.2646,0;

Duplicates DB15203

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15203.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15203.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15203.sdf

Formula	C₉H₁₁ClN₂O₄S
MW	278.71
InChIKey	KXSAIQPPGSSNKX-QMLCPYSLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.62
logP	2.4449
PSA	99.03
MR	61.6021
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.73605
PM7_Total_Energy_ev	-3250.38704
PM7_Electronic_Energy_ev	-19249.04175
PM7_Dipole_Debye	3.7971
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.239
PM7_LUMO_Energy_ev	-0.462
PM7_COSMO_Area_square_ang	267.3
PM7_COSMO_Volue_cubic_ang	281.47
PM7_Electron_Affinity_ev	0.462
PM7_Ionization_Energy_ev	9.239
PM7_Energy_Gap_ev	8.777
PM7_Global_Hardness_ev	4.3885
PM7_Global_Softness_ev	0.2278682921271505
PM7_Chemical_Potential_ev	-4.8505
PM7_Electronigativity_ev	4.8505
PM7_Back_Donation_Energy_ev	-1.097125
PM7_Electrophilicity_ev	2.680568559872394
OPENEYE_Name	(2~{S})-6-chloro-2-[(sulfamoylamino)methyl]-2,3-dihydro-1,4-benzodioxine
SMILES	c1cc(cc2c1OC(CO2)CNS(=O)(=O)N)Cl
Canonical_SMILES	Clc1ccc2c(c1)OC[C@@H](O2)CNS(=O)(=O)N
InChI	1/C9H11ClN2O4S/c10-6-1-2-8-9(3-6)15-5-7(16-8)4-12-17(11,13)14/h1-3,7,12H,4-5H2,(H2,11,13,14)/f/h11H2
InChI_3D	1S/C9H11ClN2O4S/c10-6-1-2-8-9(3-6)15-5-7(16-8)4-12-17(11,13)14/h1-3,7,12H,4-5H2,(H2,11,13,14)/t7-/m0/s1
AuxInfo	1/1/N:2,1,3,9,7,6,8,4,5,17,10,11,12,13,14,15,16/E:(13,14)/F:m/E:m/CRV:17.6/rA:28cCCCCCCCCCNNOOOOSClHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s7;s8;;s9;;;s5s7;s4s8;s10s11d12d13;s6;s1;s2;s3;s7;s7;s8;s9;s9;s10;s10;s11;/rC:.8679,.5078,0;;.8679,-1.5035,0;1.7358,0,0;1.7371,-1.0057,0;0,-1.0057,0;3.4748,-1.0035,0;3.4735,.0022,0;3.8156,.9419,0;6.1273,2.2287,0;4.1577,1.8815,0;4.9689,3.0399,0;5.3161,1.0703,0;2.6038,-1.5046,0;2.6012,.5067,0;5.1425,2.0551,0;-.8653,-1.5069,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;3.9672,-.9165,0;3.6455,-1.4734,0;3.966,-.0843,0;3.3458,1.1129,0;4.2854,.7708,0;6.4487,1.8456,0;6.2984,2.6985,0;3.8363,2.2646,0;
Duplicates	DB15203
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15203.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15203.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15203.sdf