CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199665 (2542650)

Formula C₁₉H₁₇ClN₂O₅S

MW 420.87

InChIKey VJKAYNTYSBMZBO-QVUQFMIFNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.03

logP 5.5484

PSA 111.22

MR 106.592

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.07351

PM7_Total_Energy_ev -4854.30078

PM7_Electronic_Energy_ev -38768.71947

PM7_Dipole_Debye 5.13932

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.901

PM7_LUMO_Energy_ev -1.052

PM7_COSMO_Area_square_ang 372.96

PM7_COSMO_Volue_cubic_ang 467.32

PM7_Electron_Affinity_ev 1.052

PM7_Ionization_Energy_ev 8.901

PM7_Energy_Gap_ev 7.849

PM7_Global_Hardness_ev 3.9245

PM7_Global_Softness_ev 0.25480952987641736

PM7_Chemical_Potential_ev -4.9765

PM7_Electronigativity_ev 4.9765

PM7_Back_Donation_Energy_ev -0.981125

PM7_Electrophilicity_ev 3.1552493629761753

OPENEYE_Name [3-chloro-4-[5-[methyl(o-tolyl)carbamoyl]-2-furyl]phenyl] sulfamate

SMILES c1ccc(c(c1)C)N(C(=O)c2ccc(o2)c3ccc(cc3Cl)OS(=O)(=O)N)C

Canonical_SMILES Clc1cc(ccc1c1ccc(o1)C(=O)N(c1ccccc1C)C)OS(=O)(=O)N

InChI 1/C19H17ClN2O5S/c1-12-5-3-4-6-16(12)22(2)19(23)18-10-9-17(26-18)14-8-7-13(11-15(14)20)27-28(21,24)25/h3-11H,1-2H3,(H2,21,24,25)/f/h21H2

InChI_3D 1S/C19H17ClN2O5S/c1-12-5-3-4-6-16(12)22(2)19(23)18-10-9-17(26-18)14-8-7-13(11-15(14)20)27-28(21,24)25/h3-11H,1-2H3,(H2,21,24,25)

AuxInfo 1/1/N:18,19,1,2,4,5,6,3,7,8,9,11,13,10,14,12,15,16,17,28,20,21,22,23,24,25,26,27/E:(24,25)/F:m/E:m/CRV:28.6/rA:45nCCCCCCCCCCCCCCCCCCCNNOOOOOSClHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s7;;s3;d4;d5s11;s6d9;s9d10;d7s10;d8;s16;s11;;;s12s17s19;d17;;;s15s16;s13;s20d23d24s26;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;/rC:5.8714,1.5156,0;5.1311,2.1879,0;-1.4642,2.2442,0;5.6649,.5371,0;4.1746,1.8786,0;-2.4154,2.5529,0;;1.0015,0,0;-2.9557,.904,0;-1.2577,1.2604,0;4.7085,.2278,0;3.9585,.897,0;-3.1622,1.8878,0;-2.0024,.5853,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;4.3473,-1.4845,0;2.7977,-.3885,0;-6.316,1.1029,0;3.007,.5893,0;2.4741,2.2373,0;-6.2363,2.5148,0;-4.904,1.0232,0;.5008,1.5426,0;-4.8244,2.4352,0;-5.5702,1.769,0;-1.797,-.3933,0;6.3471,1.6694,0;5.2364,2.6767,0;-1.0922,2.5783,0;6.0365,.2025,0;3.8045,2.2148,0;-2.5181,3.0422,0;-.2944,-.4041,0;1.2949,-.4049,0;-3.3291,.5715,0;3.858,-1.3813,0;4.8365,-1.5877,0;4.2441,-1.9738,0;3.2866,-.4932,0;2.3088,-.2839,0;2.6931,-.8775,0;-6.7909,1.2593,0;-6.214,.6134,0;

Duplicates CHEMBL5199665

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199665.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199665.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199665.sdf

Formula	C₁₉H₁₇ClN₂O₅S
MW	420.87
InChIKey	VJKAYNTYSBMZBO-QVUQFMIFNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.03
logP	5.5484
PSA	111.22
MR	106.592
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.07351
PM7_Total_Energy_ev	-4854.30078
PM7_Electronic_Energy_ev	-38768.71947
PM7_Dipole_Debye	5.13932
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.901
PM7_LUMO_Energy_ev	-1.052
PM7_COSMO_Area_square_ang	372.96
PM7_COSMO_Volue_cubic_ang	467.32
PM7_Electron_Affinity_ev	1.052
PM7_Ionization_Energy_ev	8.901
PM7_Energy_Gap_ev	7.849
PM7_Global_Hardness_ev	3.9245
PM7_Global_Softness_ev	0.25480952987641736
PM7_Chemical_Potential_ev	-4.9765
PM7_Electronigativity_ev	4.9765
PM7_Back_Donation_Energy_ev	-0.981125
PM7_Electrophilicity_ev	3.1552493629761753
OPENEYE_Name	[3-chloro-4-[5-[methyl(o-tolyl)carbamoyl]-2-furyl]phenyl] sulfamate
SMILES	c1ccc(c(c1)C)N(C(=O)c2ccc(o2)c3ccc(cc3Cl)OS(=O)(=O)N)C
Canonical_SMILES	Clc1cc(ccc1c1ccc(o1)C(=O)N(c1ccccc1C)C)OS(=O)(=O)N
InChI	1/C19H17ClN2O5S/c1-12-5-3-4-6-16(12)22(2)19(23)18-10-9-17(26-18)14-8-7-13(11-15(14)20)27-28(21,24)25/h3-11H,1-2H3,(H2,21,24,25)/f/h21H2
InChI_3D	1S/C19H17ClN2O5S/c1-12-5-3-4-6-16(12)22(2)19(23)18-10-9-17(26-18)14-8-7-13(11-15(14)20)27-28(21,24)25/h3-11H,1-2H3,(H2,21,24,25)
AuxInfo	1/1/N:18,19,1,2,4,5,6,3,7,8,9,11,13,10,14,12,15,16,17,28,20,21,22,23,24,25,26,27/E:(24,25)/F:m/E:m/CRV:28.6/rA:45nCCCCCCCCCCCCCCCCCCCNNOOOOOSClHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s7;;s3;d4;d5s11;s6d9;s9d10;d7s10;d8;s16;s11;;;s12s17s19;d17;;;s15s16;s13;s20d23d24s26;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;/rC:5.8714,1.5156,0;5.1311,2.1879,0;-1.4642,2.2442,0;5.6649,.5371,0;4.1746,1.8786,0;-2.4154,2.5529,0;;1.0015,0,0;-2.9557,.904,0;-1.2577,1.2604,0;4.7085,.2278,0;3.9585,.897,0;-3.1622,1.8878,0;-2.0024,.5853,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;4.3473,-1.4845,0;2.7977,-.3885,0;-6.316,1.1029,0;3.007,.5893,0;2.4741,2.2373,0;-6.2363,2.5148,0;-4.904,1.0232,0;.5008,1.5426,0;-4.8244,2.4352,0;-5.5702,1.769,0;-1.797,-.3933,0;6.3471,1.6694,0;5.2364,2.6767,0;-1.0922,2.5783,0;6.0365,.2025,0;3.8045,2.2148,0;-2.5181,3.0422,0;-.2944,-.4041,0;1.2949,-.4049,0;-3.3291,.5715,0;3.858,-1.3813,0;4.8365,-1.5877,0;4.2441,-1.9738,0;3.2866,-.4932,0;2.3088,-.2839,0;2.6931,-.8775,0;-6.7909,1.2593,0;-6.214,.6134,0;
Duplicates	CHEMBL5199665
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199665.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199665.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199665.sdf