CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07800 (7282)

Formula C₂₃H₁₇ClN₄O₄S

MW 480.92

InChIKey MIJGLXFQYBTIFY-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.71

logP 5.1658

PSA 118.54

MR 126.172

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.58976

PM7_Total_Energy_ev -5423.06465

PM7_Electronic_Energy_ev -45014.83522

PM7_Dipole_Debye 3.68265

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.162

PM7_LUMO_Energy_ev -1.085

PM7_COSMO_Area_square_ang 443.56

PM7_COSMO_Volue_cubic_ang 515.04

PM7_Electron_Affinity_ev 1.085

PM7_Ionization_Energy_ev 9.162

PM7_Energy_Gap_ev 8.077

PM7_Global_Hardness_ev 4.0385

PM7_Global_Softness_ev 0.2476166893648632

PM7_Chemical_Potential_ev -5.1235

PM7_Electronigativity_ev 5.1235

PM7_Back_Donation_Energy_ev -1.009625

PM7_Electrophilicity_ev 3.2500002785687756

OPENEYE_Name ~{N}-[2-[(5-chloro-2-pyridyl)sulfamoyl]phenyl]-4-(2-oxo-1-pyridyl)benzamide

SMILES c1ccc(c(c1)NC(=O)c2ccc(cc2)n3ccccc3=O)S(=O)(=O)Nc4ccc(cn4)Cl

Canonical_SMILES Clc1ccc(nc1)NS(=O)(=O)c1ccccc1NC(=O)c1ccc(cc1)n1ccccc1=O

InChI 1/C23H17ClN4O4S/c24-17-10-13-21(25-15-17)27-33(31,32)20-6-2-1-5-19(20)26-23(30)16-8-11-18(12-9-16)28-14-4-3-7-22(28)29/h1-15H,(H,25,27)(H,26,30)/f/h26-27H

InChI_3D 1S/C23H17ClN4O4S/c24-17-10-13-21(25-15-17)27-33(31,32)20-6-2-1-5-19(20)26-23(30)16-8-11-18(12-9-16)28-14-4-3-7-22(28)29/h1-15H,(H,25,27)(H,26,30)

AuxInfo 1/1/N:1,2,18,20,7,8,19,3,4,9,5,6,10,21,11,12,16,13,14,15,17,22,23,33,24,26,27,25,28,29,30,31,32/E:(8,9)(11,12)(31,32)/F:m/E:m/CRV:33.6/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSClHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;;d9;;s3d4;s5d6;d7;d8s14;s9d11;s10;;d18;s18;d20;s19;s12;s11d17;s13s21s22;s14s23;s17;d22;d23;;;s15s27d30d31;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s19;s20;s21;s26;s27;/rC:-1.749,6.7605,0;-2.6151,6.2605,0;2.5855,5.2834,0;1.7269,3.7757,0;3.459,4.7859,0;2.6003,3.2782,0;-.8801,6.2656,0;-2.6121,5.2553,0;;-.8675,.4975,0;.8675,1.5027,0;1.7239,4.7757,0;3.4708,3.7808,0;-.8771,5.2604,0;-1.7431,4.7501,0;.8675,.4975,0;-.8675,1.5027,0;6.0868,2.291,0;5.2251,1.7834,0;6.0838,3.2911,0;5.2103,3.7885,0;4.3517,2.2809,0;.8549,5.2706,0;0,2.0104,0;4.3398,3.2859,0;-.0082,4.7655,0;-1.735,2.0001,0;3.4901,1.7732,0;.849,6.2706,0;-2.7379,2.9972,0;-.738,3.0031,0;-1.7379,3.0001,0;1.7328,-.0038,0;-1.7505,7.2605,0;-3.0485,6.5098,0;2.5818,5.7833,0;1.295,3.5238,0;3.8897,5.0397,0;2.6018,2.7783,0;-.4482,6.5175,0;-3.0451,5.0053,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;6.5212,2.0436,0;5.2288,1.2834,0;6.5156,3.543,0;5.2088,4.2885,0;-.0052,4.2655,0;-2.1673,1.7489,0;

Duplicates DB07800

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07800.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07800.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07800.sdf

Formula	C₂₃H₁₇ClN₄O₄S
MW	480.92
InChIKey	MIJGLXFQYBTIFY-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.71
logP	5.1658
PSA	118.54
MR	126.172
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.58976
PM7_Total_Energy_ev	-5423.06465
PM7_Electronic_Energy_ev	-45014.83522
PM7_Dipole_Debye	3.68265
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.162
PM7_LUMO_Energy_ev	-1.085
PM7_COSMO_Area_square_ang	443.56
PM7_COSMO_Volue_cubic_ang	515.04
PM7_Electron_Affinity_ev	1.085
PM7_Ionization_Energy_ev	9.162
PM7_Energy_Gap_ev	8.077
PM7_Global_Hardness_ev	4.0385
PM7_Global_Softness_ev	0.2476166893648632
PM7_Chemical_Potential_ev	-5.1235
PM7_Electronigativity_ev	5.1235
PM7_Back_Donation_Energy_ev	-1.009625
PM7_Electrophilicity_ev	3.2500002785687756
OPENEYE_Name	~{N}-[2-[(5-chloro-2-pyridyl)sulfamoyl]phenyl]-4-(2-oxo-1-pyridyl)benzamide
SMILES	c1ccc(c(c1)NC(=O)c2ccc(cc2)n3ccccc3=O)S(=O)(=O)Nc4ccc(cn4)Cl
Canonical_SMILES	Clc1ccc(nc1)NS(=O)(=O)c1ccccc1NC(=O)c1ccc(cc1)n1ccccc1=O
InChI	1/C23H17ClN4O4S/c24-17-10-13-21(25-15-17)27-33(31,32)20-6-2-1-5-19(20)26-23(30)16-8-11-18(12-9-16)28-14-4-3-7-22(28)29/h1-15H,(H,25,27)(H,26,30)/f/h26-27H
InChI_3D	1S/C23H17ClN4O4S/c24-17-10-13-21(25-15-17)27-33(31,32)20-6-2-1-5-19(20)26-23(30)16-8-11-18(12-9-16)28-14-4-3-7-22(28)29/h1-15H,(H,25,27)(H,26,30)
AuxInfo	1/1/N:1,2,18,20,7,8,19,3,4,9,5,6,10,21,11,12,16,13,14,15,17,22,23,33,24,26,27,25,28,29,30,31,32/E:(8,9)(11,12)(31,32)/F:m/E:m/CRV:33.6/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSClHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;;d9;;s3d4;s5d6;d7;d8s14;s9d11;s10;;d18;s18;d20;s19;s12;s11d17;s13s21s22;s14s23;s17;d22;d23;;;s15s27d30d31;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s19;s20;s21;s26;s27;/rC:-1.749,6.7605,0;-2.6151,6.2605,0;2.5855,5.2834,0;1.7269,3.7757,0;3.459,4.7859,0;2.6003,3.2782,0;-.8801,6.2656,0;-2.6121,5.2553,0;;-.8675,.4975,0;.8675,1.5027,0;1.7239,4.7757,0;3.4708,3.7808,0;-.8771,5.2604,0;-1.7431,4.7501,0;.8675,.4975,0;-.8675,1.5027,0;6.0868,2.291,0;5.2251,1.7834,0;6.0838,3.2911,0;5.2103,3.7885,0;4.3517,2.2809,0;.8549,5.2706,0;0,2.0104,0;4.3398,3.2859,0;-.0082,4.7655,0;-1.735,2.0001,0;3.4901,1.7732,0;.849,6.2706,0;-2.7379,2.9972,0;-.738,3.0031,0;-1.7379,3.0001,0;1.7328,-.0038,0;-1.7505,7.2605,0;-3.0485,6.5098,0;2.5818,5.7833,0;1.295,3.5238,0;3.8897,5.0397,0;2.6018,2.7783,0;-.4482,6.5175,0;-3.0451,5.0053,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;6.5212,2.0436,0;5.2288,1.2834,0;6.5156,3.543,0;5.2088,4.2885,0;-.0052,4.2655,0;-2.1673,1.7489,0;
Duplicates	DB07800
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07800.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07800.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07800.sdf