CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03693_p7 (3980)

Formula C₁₁H₁₃ClN₃O₂S

MW 286.76

InChIKey OGKYMFFYOWUTKV-ZZFISSQMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.51

logP 1.8801

PSA 95.08

MR 71.4208

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 111.52729

PM7_Total_Energy_ev -3112.42674

PM7_Electronic_Energy_ev -20704.33137

PM7_Dipole_Debye 16.89629

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.222

PM7_LUMO_Energy_ev -4.544

PM7_COSMO_Area_square_ang 268.1

PM7_COSMO_Volue_cubic_ang 302.06

PM7_Electron_Affinity_ev 4.544

PM7_Ionization_Energy_ev 12.222

PM7_Energy_Gap_ev 7.678

PM7_Global_Hardness_ev 3.839

PM7_Global_Softness_ev 0.26048450117218025

PM7_Chemical_Potential_ev -8.383

PM7_Electronigativity_ev 8.383

PM7_Back_Donation_Energy_ev -0.95975

PM7_Electrophilicity_ev 9.15273365459755

OPENEYE_Name 2-[(5-chloro-8-isoquinolyl)sulfonylamino]ethylammonium

SMILES c1cc(c2ccncc2c1S(=O)(=O)NCC[NH3+])Cl

Canonical_SMILES [NH3+]CCNS(=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/p+1/fC11H13ClN3O2S/h13H/q+1

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/p+1

AuxInfo 1/1/N:2,1,3,10,4,11,5,6,7,9,8,18,13,12,14,15,16,17/E:(16,17)/F:m/E:m/CRV:18.6/rA:31nCCCCCCCCCCCNN+NOOSClHHHHHHHHHHHHH/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;s13;/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;1.4867,5.2015,0;1.9867,4.3355,0;3.2188,6.2015,0;3.7188,5.3355,0;.4377,4.5185,0;3.9018,6.0185,0;

Duplicates DB03693_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03693_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03693_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03693_p7.sdf

Formula	C₁₁H₁₃ClN₃O₂S
MW	286.76
InChIKey	OGKYMFFYOWUTKV-ZZFISSQMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.51
logP	1.8801
PSA	95.08
MR	71.4208
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	111.52729
PM7_Total_Energy_ev	-3112.42674
PM7_Electronic_Energy_ev	-20704.33137
PM7_Dipole_Debye	16.89629
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.222
PM7_LUMO_Energy_ev	-4.544
PM7_COSMO_Area_square_ang	268.1
PM7_COSMO_Volue_cubic_ang	302.06
PM7_Electron_Affinity_ev	4.544
PM7_Ionization_Energy_ev	12.222
PM7_Energy_Gap_ev	7.678
PM7_Global_Hardness_ev	3.839
PM7_Global_Softness_ev	0.26048450117218025
PM7_Chemical_Potential_ev	-8.383
PM7_Electronigativity_ev	8.383
PM7_Back_Donation_Energy_ev	-0.95975
PM7_Electrophilicity_ev	9.15273365459755
OPENEYE_Name	2-[(5-chloro-8-isoquinolyl)sulfonylamino]ethylammonium
SMILES	c1cc(c2ccncc2c1S(=O)(=O)NCC[NH3+])Cl
Canonical_SMILES	[NH3+]CCNS(=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/p+1/fC11H13ClN3O2S/h13H/q+1
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/p+1
AuxInfo	1/1/N:2,1,3,10,4,11,5,6,7,9,8,18,13,12,14,15,16,17/E:(16,17)/F:m/E:m/CRV:18.6/rA:31nCCCCCCCCCCCNN+NOOSClHHHHHHHHHHHHH/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;s13;/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;1.4867,5.2015,0;1.9867,4.3355,0;3.2188,6.2015,0;3.7188,5.3355,0;.4377,4.5185,0;3.9018,6.0185,0;
Duplicates	DB03693_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03693_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03693_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03693_p7.sdf