CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13803 (11599)

Formula C₁₅H₁₅ClN₂O₄S

MW 354.81

InChIKey MTZBBNMLMNBNJL-VRGMUVNCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.46

logP 4.4162

PSA 117.87

MR 88.6156

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.41626

PM7_Total_Energy_ev -4042.30842

PM7_Electronic_Energy_ev -28743.84133

PM7_Dipole_Debye 6.8629

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.771

PM7_LUMO_Energy_ev -1.337

PM7_COSMO_Area_square_ang 331.52

PM7_COSMO_Volue_cubic_ang 376.68

PM7_Electron_Affinity_ev 1.337

PM7_Ionization_Energy_ev 8.771

PM7_Energy_Gap_ev 7.434

PM7_Global_Hardness_ev 3.717

PM7_Global_Softness_ev 0.26903416733925206

PM7_Chemical_Potential_ev -5.054

PM7_Electronigativity_ev 5.054

PM7_Back_Donation_Energy_ev -0.92925

PM7_Electrophilicity_ev 3.4359585687382297

OPENEYE_Name 4-chloro-~{N}-(2,6-dimethylphenyl)-2-hydroxy-5-sulfamoyl-benzamide

SMILES c1cc(c(c(c1)C)NC(=O)c2cc(c(cc2O)Cl)S(=O)(=O)N)C

Canonical_SMILES O=C(c1cc(c(cc1O)Cl)S(=O)(=O)N)Nc1c(C)cccc1C

InChI 1/C15H15ClN2O4S/c1-8-4-3-5-9(2)14(8)18-15(20)10-6-13(23(17,21)22)11(16)7-12(10)19/h3-7,19H,1-2H3,(H,18,20)(H2,17,21,22)/f/h18H,17H2

InChI_3D 1S/C15H15ClN2O4S/c1-8-4-3-5-9(2)14(8)18-15(20)10-6-13(23(17,21)22)11(16)7-12(10)19/h3-7,19H,1-2H3,(H,18,20)(H2,17,21,22)

AuxInfo 1/1/N:14,15,1,2,3,4,5,7,8,6,12,10,11,9,13,23,16,17,21,18,19,20,22/E:(1,2)(4,5)(8,9)(21,22)/F:m/E:m/CRV:23.6/rA:38nCCCCCCCCCCCCCCCNNOOOOSClHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2;d3;d7s8;d5s6;s4;s5d11;s6;s7;s8;;s9s13;d13;;;s10;s11s16d19d20;s12;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s17;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;.0015,5.7579,0;-1.7335,6.7631,0;-.866,5.2604,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7335,5.7579,0;.0015,6.7631,0;-.866,7.2708,0;-.866,4.2604,0;-1.735,2.0001,0;2.3856,2.3732,0;1.7365,7.758,0;0,3.7604,0;-1.7321,3.7604,0;1.3664,6.393,0;.3715,8.128,0;-2.5988,5.2566,0;.869,7.2605,0;-.866,8.2708,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;.4341,5.5073,0;-2.1673,7.0118,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;2.1687,7.5067,0;1.7379,8.258,0;.433,4.0104,0;-3.0322,5.506,0;

Duplicates DB13803

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13803.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13803.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13803.sdf

Formula	C₁₅H₁₅ClN₂O₄S
MW	354.81
InChIKey	MTZBBNMLMNBNJL-VRGMUVNCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.46
logP	4.4162
PSA	117.87
MR	88.6156
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.41626
PM7_Total_Energy_ev	-4042.30842
PM7_Electronic_Energy_ev	-28743.84133
PM7_Dipole_Debye	6.8629
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.771
PM7_LUMO_Energy_ev	-1.337
PM7_COSMO_Area_square_ang	331.52
PM7_COSMO_Volue_cubic_ang	376.68
PM7_Electron_Affinity_ev	1.337
PM7_Ionization_Energy_ev	8.771
PM7_Energy_Gap_ev	7.434
PM7_Global_Hardness_ev	3.717
PM7_Global_Softness_ev	0.26903416733925206
PM7_Chemical_Potential_ev	-5.054
PM7_Electronigativity_ev	5.054
PM7_Back_Donation_Energy_ev	-0.92925
PM7_Electrophilicity_ev	3.4359585687382297
OPENEYE_Name	4-chloro-~{N}-(2,6-dimethylphenyl)-2-hydroxy-5-sulfamoyl-benzamide
SMILES	c1cc(c(c(c1)C)NC(=O)c2cc(c(cc2O)Cl)S(=O)(=O)N)C
Canonical_SMILES	O=C(c1cc(c(cc1O)Cl)S(=O)(=O)N)Nc1c(C)cccc1C
InChI	1/C15H15ClN2O4S/c1-8-4-3-5-9(2)14(8)18-15(20)10-6-13(23(17,21)22)11(16)7-12(10)19/h3-7,19H,1-2H3,(H,18,20)(H2,17,21,22)/f/h18H,17H2
InChI_3D	1S/C15H15ClN2O4S/c1-8-4-3-5-9(2)14(8)18-15(20)10-6-13(23(17,21)22)11(16)7-12(10)19/h3-7,19H,1-2H3,(H,18,20)(H2,17,21,22)
AuxInfo	1/1/N:14,15,1,2,3,4,5,7,8,6,12,10,11,9,13,23,16,17,21,18,19,20,22/E:(1,2)(4,5)(8,9)(21,22)/F:m/E:m/CRV:23.6/rA:38nCCCCCCCCCCCCCCCNNOOOOSClHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2;d3;d7s8;d5s6;s4;s5d11;s6;s7;s8;;s9s13;d13;;;s10;s11s16d19d20;s12;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s17;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;.0015,5.7579,0;-1.7335,6.7631,0;-.866,5.2604,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7335,5.7579,0;.0015,6.7631,0;-.866,7.2708,0;-.866,4.2604,0;-1.735,2.0001,0;2.3856,2.3732,0;1.7365,7.758,0;0,3.7604,0;-1.7321,3.7604,0;1.3664,6.393,0;.3715,8.128,0;-2.5988,5.2566,0;.869,7.2605,0;-.866,8.2708,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;.4341,5.5073,0;-2.1673,7.0118,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;2.1687,7.5067,0;1.7379,8.258,0;.433,4.0104,0;-3.0322,5.506,0;
Duplicates	DB13803
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13803.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13803.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13803.sdf