CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06370 (5811)

Formula C₁₄H₁₂ClN₃O₄S₂

MW 385.84

InChIKey SETFNECMODOHTO-ZHLVXTBQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

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 1.81

logP 5.2044

PSA 138.88

MR 91.4168

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.40099

PM7_Total_Energy_ev -4240.70109

PM7_Electronic_Energy_ev -31383.5557

PM7_Dipole_Debye 4.94508

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.921

PM7_LUMO_Energy_ev -1.283

PM7_COSMO_Area_square_ang 318.36

PM7_COSMO_Volue_cubic_ang 397.52

PM7_Electron_Affinity_ev 1.283

PM7_Ionization_Energy_ev 8.921

PM7_Energy_Gap_ev 7.638

PM7_Global_Hardness_ev 3.819

PM7_Global_Softness_ev 0.26184865147944486

PM7_Chemical_Potential_ev -5.102

PM7_Electronigativity_ev 5.102

PM7_Back_Donation_Energy_ev -0.95475

PM7_Electrophilicity_ev 3.408013092432574

OPENEYE_Name ~{N}4-(3-chloro-1~{H}-indol-7-yl)benzene-1,4-disulfonamide

SMILES c1cc2c(c(c1)NS(=O)(=O)c3ccc(cc3)S(=O)(=O)N)[nH]cc2Cl

Canonical_SMILES Clc1c[nH]c2c1cccc2NS(=O)(=O)c1ccc(cc1)S(=O)(=O)N

InChI 1/C14H12ClN3O4S2/c15-12-8-17-14-11(12)2-1-3-13(14)18-24(21,22)10-6-4-9(5-7-10)23(16,19)20/h1-8,17-18H,(H2,16,19,20)/f/h16H2

InChI_3D 1S/C14H12ClN3O4S2/c15-12-8-17-14-11(12)2-1-3-13(14)18-24(21,22)10-6-4-9(5-7-10)23(16,19)20/h1-8,17-18H,(H2,16,19,20)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,12,13,9,14,11,10,24,16,15,17,18,19,20,21,22,23/E:(4,5)(6,7)(19,20)(21,22)/F:m/E:m/CRV:23.6,24.6/rA:36nCCCCCCCCCCCCCCNNNOOOOSSClHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;s2;d9;d3s10;s4d5;s6d7;d8s9;s8s10;;s11;;;;;s12s16d18d19;s13s17d20d21;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s16;s17;/rC:;.868,-.4978,0;0,1.0058,0;-2.608,4.269,0;-1.7405,5.7715,0;-1.7375,3.7664,0;-.87,5.2689,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;.868,1.5138,0;-2.6051,5.269,0;-.8641,4.2638,0;2.6938,-.3125,0;2.6938,1.3169,0;-4.3372,6.269,0;.868,3.2638,0;-3.9711,4.903,0;-2.9711,6.635,0;.502,4.6298,0;-.498,2.8978,0;-3.4711,5.769,0;.002,3.7638,0;3.0028,-1.2636,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;-3.0414,4.0196,0;-1.7412,6.2715,0;-1.739,3.2664,0;-.4377,5.5202,0;3.7858,.5023,0;2.8483,1.7924,0;-4.7702,6.019,0;-4.3372,6.769,0;1.301,3.5138,0;

Duplicates DB06370

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06370.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06370.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06370.sdf

Formula	C₁₄H₁₂ClN₃O₄S₂
MW	385.84
InChIKey	SETFNECMODOHTO-ZHLVXTBQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
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	1.81
logP	5.2044
PSA	138.88
MR	91.4168
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.40099
PM7_Total_Energy_ev	-4240.70109
PM7_Electronic_Energy_ev	-31383.5557
PM7_Dipole_Debye	4.94508
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.921
PM7_LUMO_Energy_ev	-1.283
PM7_COSMO_Area_square_ang	318.36
PM7_COSMO_Volue_cubic_ang	397.52
PM7_Electron_Affinity_ev	1.283
PM7_Ionization_Energy_ev	8.921
PM7_Energy_Gap_ev	7.638
PM7_Global_Hardness_ev	3.819
PM7_Global_Softness_ev	0.26184865147944486
PM7_Chemical_Potential_ev	-5.102
PM7_Electronigativity_ev	5.102
PM7_Back_Donation_Energy_ev	-0.95475
PM7_Electrophilicity_ev	3.408013092432574
OPENEYE_Name	~{N}4-(3-chloro-1~{H}-indol-7-yl)benzene-1,4-disulfonamide
SMILES	c1cc2c(c(c1)NS(=O)(=O)c3ccc(cc3)S(=O)(=O)N)[nH]cc2Cl
Canonical_SMILES	Clc1c[nH]c2c1cccc2NS(=O)(=O)c1ccc(cc1)S(=O)(=O)N
InChI	1/C14H12ClN3O4S2/c15-12-8-17-14-11(12)2-1-3-13(14)18-24(21,22)10-6-4-9(5-7-10)23(16,19)20/h1-8,17-18H,(H2,16,19,20)/f/h16H2
InChI_3D	1S/C14H12ClN3O4S2/c15-12-8-17-14-11(12)2-1-3-13(14)18-24(21,22)10-6-4-9(5-7-10)23(16,19)20/h1-8,17-18H,(H2,16,19,20)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,12,13,9,14,11,10,24,16,15,17,18,19,20,21,22,23/E:(4,5)(6,7)(19,20)(21,22)/F:m/E:m/CRV:23.6,24.6/rA:36nCCCCCCCCCCCCCCNNNOOOOSSClHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;s2;d9;d3s10;s4d5;s6d7;d8s9;s8s10;;s11;;;;;s12s16d18d19;s13s17d20d21;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s16;s17;/rC:;.868,-.4978,0;0,1.0058,0;-2.608,4.269,0;-1.7405,5.7715,0;-1.7375,3.7664,0;-.87,5.2689,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;.868,1.5138,0;-2.6051,5.269,0;-.8641,4.2638,0;2.6938,-.3125,0;2.6938,1.3169,0;-4.3372,6.269,0;.868,3.2638,0;-3.9711,4.903,0;-2.9711,6.635,0;.502,4.6298,0;-.498,2.8978,0;-3.4711,5.769,0;.002,3.7638,0;3.0028,-1.2636,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;-3.0414,4.0196,0;-1.7412,6.2715,0;-1.739,3.2664,0;-.4377,5.5202,0;3.7858,.5023,0;2.8483,1.7924,0;-4.7702,6.019,0;-4.3372,6.769,0;1.301,3.5138,0;
Duplicates	DB06370
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06370.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06370.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06370.sdf