CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03693_p0 (3979)

Formula C₁₁H₁₂ClN₃O₂S

MW 285.75

InChIKey OGKYMFFYOWUTKV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.51

logP 3.2972

PSA 93.46

MR 70.1631

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.81532

PM7_Total_Energy_ev -3105.17096

PM7_Electronic_Energy_ev -20072.34631

PM7_Dipole_Debye 3.13454

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.64

PM7_LUMO_Energy_ev -1.862

PM7_COSMO_Area_square_ang 274.17

PM7_COSMO_Volue_cubic_ang 303.07

PM7_Electron_Affinity_ev 1.862

PM7_Ionization_Energy_ev 9.64

PM7_Energy_Gap_ev 7.778

PM7_Global_Hardness_ev 3.889

PM7_Global_Softness_ev 0.2571355104139882

PM7_Chemical_Potential_ev -5.751

PM7_Electronigativity_ev 5.751

PM7_Back_Donation_Energy_ev -0.97225

PM7_Electrophilicity_ev 4.252250064283878

OPENEYE_Name ~{N}-(2-aminoethyl)-5-chloro-isoquinoline-8-sulfonamide

SMILES c1cc(c2ccncc2c1S(=O)(=O)NCCN)Cl

Canonical_SMILES NCCNS(=O)(=O)c1ccc(c2c1cncc2)Cl

InChI 1/C11H12ClN3O2S/c12-10-1-2-11(18(16,17)15-6-4-13)9-7-14-5-3-8(9)10/h1-3,5,7,15H,4,6,13H2

InChI_3D 1S/C11H12ClN3O2S/c12-10-1-2-11(18(16,17)15-6-4-13)9-7-14-5-3-8(9)10/h1-3,5,7,15H,4,6,13H2

AuxInfo 1/0/N:2,1,3,10,4,11,5,6,7,9,8,18,13,12,14,15,16,17/E:(16,17)/CRV:18.6/rA:30nCCCCCCCCCCCNNNOOSClHHHHHHHHHHHH/rB:d1;;d3;;s3;s5s6;s1d7;s2d6;;s10;s4d5;s10;s11;;;s8s14d15d16;s9;s1;s2;s3;s4;s5;s10;s10;s11;s11;s13;s13;s14;/rC:0,1.0089,0;;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;.8707,-.4993,0;2.6028,5.2685,0;1.7367,4.7685,0;3.4848,1.0014,0;3.4688,5.7685,0;.8707,4.2685,0;-.1293,3.2685,0;1.8707,3.2685,0;.8707,3.2685,0;.8718,-1.4993,0;-.4338,1.2576,0;-.4326,-.2506,0;2.6011,-1.0053,0;3.9121,-.2597,0;2.614,2.0125,0;2.3528,5.7015,0;2.8528,4.8355,0;1.9867,4.3355,0;1.4867,5.2015,0;3.4688,6.2685,0;3.9018,5.5185,0;.4377,4.5185,0;

Duplicates DB03693_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03693_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03693_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03693_p0.sdf

Formula	C₁₁H₁₂ClN₃O₂S
MW	285.75
InChIKey	OGKYMFFYOWUTKV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.51
logP	3.2972
PSA	93.46
MR	70.1631
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.81532
PM7_Total_Energy_ev	-3105.17096
PM7_Electronic_Energy_ev	-20072.34631
PM7_Dipole_Debye	3.13454
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.64
PM7_LUMO_Energy_ev	-1.862
PM7_COSMO_Area_square_ang	274.17
PM7_COSMO_Volue_cubic_ang	303.07
PM7_Electron_Affinity_ev	1.862
PM7_Ionization_Energy_ev	9.64
PM7_Energy_Gap_ev	7.778
PM7_Global_Hardness_ev	3.889
PM7_Global_Softness_ev	0.2571355104139882
PM7_Chemical_Potential_ev	-5.751
PM7_Electronigativity_ev	5.751
PM7_Back_Donation_Energy_ev	-0.97225
PM7_Electrophilicity_ev	4.252250064283878
OPENEYE_Name	~{N}-(2-aminoethyl)-5-chloro-isoquinoline-8-sulfonamide
SMILES	c1cc(c2ccncc2c1S(=O)(=O)NCCN)Cl
Canonical_SMILES	NCCNS(=O)(=O)c1ccc(c2c1cncc2)Cl
InChI	1/C11H12ClN3O2S/c12-10-1-2-11(18(16,17)15-6-4-13)9-7-14-5-3-8(9)10/h1-3,5,7,15H,4,6,13H2
InChI_3D	1S/C11H12ClN3O2S/c12-10-1-2-11(18(16,17)15-6-4-13)9-7-14-5-3-8(9)10/h1-3,5,7,15H,4,6,13H2
AuxInfo	1/0/N:2,1,3,10,4,11,5,6,7,9,8,18,13,12,14,15,16,17/E:(16,17)/CRV:18.6/rA:30nCCCCCCCCCCCNNNOOSClHHHHHHHHHHHH/rB:d1;;d3;;s3;s5s6;s1d7;s2d6;;s10;s4d5;s10;s11;;;s8s14d15d16;s9;s1;s2;s3;s4;s5;s10;s10;s11;s11;s13;s13;s14;/rC:0,1.0089,0;;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;.8707,-.4993,0;2.6028,5.2685,0;1.7367,4.7685,0;3.4848,1.0014,0;3.4688,5.7685,0;.8707,4.2685,0;-.1293,3.2685,0;1.8707,3.2685,0;.8707,3.2685,0;.8718,-1.4993,0;-.4338,1.2576,0;-.4326,-.2506,0;2.6011,-1.0053,0;3.9121,-.2597,0;2.614,2.0125,0;2.3528,5.7015,0;2.8528,4.8355,0;1.9867,4.3355,0;1.4867,5.2015,0;3.4688,6.2685,0;3.9018,5.5185,0;.4377,4.5185,0;
Duplicates	DB03693_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03693_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03693_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03693_p0.sdf