CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06970 (6309)

Formula C₁₉H₂₀ClN₃O₃S₂

MW 437.96

InChIKey MZCDQILVXXIMEV-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.94

logP 5.19848

PSA 126.89

MR 111.294

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.07393

PM7_Total_Energy_ev -4667.87297

PM7_Electronic_Energy_ev -38008.15684

PM7_Dipole_Debye 4.72683

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.962

PM7_LUMO_Energy_ev -1.341

PM7_COSMO_Area_square_ang 414.56

PM7_COSMO_Volue_cubic_ang 490.8

PM7_Electron_Affinity_ev 1.341

PM7_Ionization_Energy_ev 8.962

PM7_Energy_Gap_ev 7.621

PM7_Global_Hardness_ev 3.8105

PM7_Global_Softness_ev 0.2624327516074006

PM7_Chemical_Potential_ev -5.1515

PM7_Electronigativity_ev 5.1515

PM7_Back_Donation_Energy_ev -0.952625

PM7_Electrophilicity_ev 3.482213915496654

OPENEYE_Name 2-chloro-~{N}-(3-cyano-5,6-dihydro-4~{H}-cyclopenta[b]thiophen-2-yl)-5-(diethylsulfamoyl)benzamide

SMILES C(#N)c1c2c(sc1NC(=O)c3cc(ccc3Cl)S(=O)(=O)N(CC)CC)CCC2

Canonical_SMILES N#Cc1c(NC(=O)c2cc(ccc2Cl)S(=O)(=O)N(CC)CC)sc2c1CCC2

InChI 1/C19H20ClN3O3S2/c1-3-23(4-2)28(25,26)12-8-9-16(20)14(10-12)18(24)22-19-15(11-21)13-6-5-7-17(13)27-19/h8-10H,3-7H2,1-2H3,(H,22,24)/f/h22H

InChI_3D 1S/C19H20ClN3O3S2/c1-3-23(4-2)28(25,26)12-8-9-16(20)14(10-12)18(24)22-19-15(11-21)13-6-5-7-17(13)27-19/h8-10H,3-7H2,1-2H3,(H,22,24)

AuxInfo 1/1/N:16,17,18,19,15,13,14,2,3,4,1,8,7,6,5,9,10,12,11,28,20,21,22,23,24,25,26,27/E:(1,2)(3,4)(25,26)/F:m/E:m/CRV:28.6/rA:48nCCCCCCCCCCCCCCCCCCCNNNOOOSSClHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s1;s4;s5;s2d4;s3d6;d7;d5;s6;s7;s10;s13s14;;;s16;s17;t1;s11s12;s18s19;d12;;;s10s11;s8s22d24d25;s9;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s21;/rC:2.7905,-1.7736,0;7.5876,.8376,0;7.0833,-.0319,0;6.0868,1.7082,0;2.4863,-.821,0;5.5825,.8387,0;1.5367,-.5071,0;7.0869,1.7032,0;6.0781,-.0358,0;1.5413,.493,0;3.0782,-.0149,0;4.5825,.8436,0;.5842,-.8118,0;.5915,.8064,0;;7.0939,5.1673,0;10.0904,3.4292,0;7.5921,4.3003,0;9.0904,3.4312,0;3.0947,-2.7262,0;4.0782,-.0199,0;8.0904,3.4333,0;4.0868,1.7121,0;6.7236,3.07,0;8.4536,2.0665,0;2.4944,.797,0;7.5886,2.5682,0;5.5764,-.9008,0;8.0876,.8373,0;7.3337,-.4647,0;5.8384,2.1421,0;.7855,-1.2695,0;.1501,-1.0598,0;.1596,1.0584,0;.7969,1.2622,0;-.3731,-.3329,0;-.37,.3362,0;6.6604,4.9182,0;7.5274,5.4165,0;6.8448,5.6009,0;10.0914,3.9292,0;10.0894,2.9292,0;10.5904,3.4282,0;8.0257,4.5494,0;7.1586,4.0512,0;9.0894,2.9312,0;9.0914,3.9312,0;4.326,-.4541,0;

Duplicates DB06970

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06970.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06970.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06970.sdf

Formula	C₁₉H₂₀ClN₃O₃S₂
MW	437.96
InChIKey	MZCDQILVXXIMEV-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.94
logP	5.19848
PSA	126.89
MR	111.294
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.07393
PM7_Total_Energy_ev	-4667.87297
PM7_Electronic_Energy_ev	-38008.15684
PM7_Dipole_Debye	4.72683
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.962
PM7_LUMO_Energy_ev	-1.341
PM7_COSMO_Area_square_ang	414.56
PM7_COSMO_Volue_cubic_ang	490.8
PM7_Electron_Affinity_ev	1.341
PM7_Ionization_Energy_ev	8.962
PM7_Energy_Gap_ev	7.621
PM7_Global_Hardness_ev	3.8105
PM7_Global_Softness_ev	0.2624327516074006
PM7_Chemical_Potential_ev	-5.1515
PM7_Electronigativity_ev	5.1515
PM7_Back_Donation_Energy_ev	-0.952625
PM7_Electrophilicity_ev	3.482213915496654
OPENEYE_Name	2-chloro-~{N}-(3-cyano-5,6-dihydro-4~{H}-cyclopenta[b]thiophen-2-yl)-5-(diethylsulfamoyl)benzamide
SMILES	C(#N)c1c2c(sc1NC(=O)c3cc(ccc3Cl)S(=O)(=O)N(CC)CC)CCC2
Canonical_SMILES	N#Cc1c(NC(=O)c2cc(ccc2Cl)S(=O)(=O)N(CC)CC)sc2c1CCC2
InChI	1/C19H20ClN3O3S2/c1-3-23(4-2)28(25,26)12-8-9-16(20)14(10-12)18(24)22-19-15(11-21)13-6-5-7-17(13)27-19/h8-10H,3-7H2,1-2H3,(H,22,24)/f/h22H
InChI_3D	1S/C19H20ClN3O3S2/c1-3-23(4-2)28(25,26)12-8-9-16(20)14(10-12)18(24)22-19-15(11-21)13-6-5-7-17(13)27-19/h8-10H,3-7H2,1-2H3,(H,22,24)
AuxInfo	1/1/N:16,17,18,19,15,13,14,2,3,4,1,8,7,6,5,9,10,12,11,28,20,21,22,23,24,25,26,27/E:(1,2)(3,4)(25,26)/F:m/E:m/CRV:28.6/rA:48nCCCCCCCCCCCCCCCCCCCNNNOOOSSClHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s1;s4;s5;s2d4;s3d6;d7;d5;s6;s7;s10;s13s14;;;s16;s17;t1;s11s12;s18s19;d12;;;s10s11;s8s22d24d25;s9;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s21;/rC:2.7905,-1.7736,0;7.5876,.8376,0;7.0833,-.0319,0;6.0868,1.7082,0;2.4863,-.821,0;5.5825,.8387,0;1.5367,-.5071,0;7.0869,1.7032,0;6.0781,-.0358,0;1.5413,.493,0;3.0782,-.0149,0;4.5825,.8436,0;.5842,-.8118,0;.5915,.8064,0;;7.0939,5.1673,0;10.0904,3.4292,0;7.5921,4.3003,0;9.0904,3.4312,0;3.0947,-2.7262,0;4.0782,-.0199,0;8.0904,3.4333,0;4.0868,1.7121,0;6.7236,3.07,0;8.4536,2.0665,0;2.4944,.797,0;7.5886,2.5682,0;5.5764,-.9008,0;8.0876,.8373,0;7.3337,-.4647,0;5.8384,2.1421,0;.7855,-1.2695,0;.1501,-1.0598,0;.1596,1.0584,0;.7969,1.2622,0;-.3731,-.3329,0;-.37,.3362,0;6.6604,4.9182,0;7.5274,5.4165,0;6.8448,5.6009,0;10.0914,3.9292,0;10.0894,2.9292,0;10.5904,3.4282,0;8.0257,4.5494,0;7.1586,4.0512,0;9.0894,2.9312,0;9.0914,3.9312,0;4.326,-.4541,0;
Duplicates	DB06970
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06970.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06970.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06970.sdf