CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188833_t1 (2530832)

Formula C₂₄H₂₀N₄O₅S

MW 476.51

InChIKey WLCWBTMFWKOEKH-ZFJUVRDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.55

logP 6.0419

PSA 155.72

MR 127.944

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.19726

PM7_Total_Energy_ev -5611.46579

PM7_Electronic_Energy_ev -44465.49282

PM7_Dipole_Debye 5.51442

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.406

PM7_LUMO_Energy_ev -2.215

PM7_COSMO_Area_square_ang 469.78

PM7_COSMO_Volue_cubic_ang 529.04

PM7_Electron_Affinity_ev 2.215

PM7_Ionization_Energy_ev 7.406

PM7_Energy_Gap_ev 5.191

PM7_Global_Hardness_ev 2.5955

PM7_Global_Softness_ev 0.38528221922558276

PM7_Chemical_Potential_ev -4.8105

PM7_Electronigativity_ev 4.8105

PM7_Back_Donation_Energy_ev -0.648875

PM7_Electrophilicity_ev 4.457890628010017

OPENEYE_Name (~{N}~{E})-~{N}-[1-[4-(1,3-dihydroxy-5-methyl-isoindol-2-yl)phenyl]vinylimino]-4-sulfamoyl-benzamide

SMILES c1cc(cc2c1c(n(c2O)c3ccc(cc3)C(=C)N=NC(=O)c4ccc(cc4)S(=O)(=O)N)O)C

Canonical_SMILES Cc1ccc2c(c1)c(O)n(c2O)c1ccc(cc1)C(=C)/N=N/C(=O)c1ccc(cc1)S(=O)(=O)N

InChI 1/C24H20N4O5S/c1-14-3-12-20-21(13-14)24(31)28(23(20)30)18-8-4-16(5-9-18)15(2)26-27-22(29)17-6-10-19(11-7-17)34(25,32)33/h3-13,30-31H,2H2,1H3,(H2,25,32,33)/f/h25H2

InChI_3D 1S/C24H20N4O5S/c1-14-3-12-20-21(13-14)24(31)28(23(20)30)18-8-4-16(5-9-18)15(2)26-27-22(29)17-6-10-19(11-7-17)34(25,32)33/h3-13,30-31H,2H2,1H3,(H2,25,32,33)/b27-26+

AuxInfo 1/1/N:23,24,6,2,3,4,5,7,8,9,10,1,11,16,21,14,15,17,18,12,13,22,19,20,27,25,28,26,31,29,30,32,33,34/E:(4,5)(6,7)(8,9)(10,11)(32,33)/F:m/E:m/CRV:34.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;d4;s5;;s1;s11s12;s2d3;s4d5;s6d11;s7d8;s9d10;d12;d13;s14;s15;s16;d21;s21;s17s19s20;;s22w25;s19;s20;d22;;;s18s27d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s27;s27;s29;s30;/rC:.868,.5079,0;5.7987,-1.371,0;5.7986,.364,0;10.7939,-3.1027,0;10.7938,-1.3677,0;;4.7936,-1.371,0;4.7934,.364,0;11.7991,-3.1027,0;11.799,-1.3677,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;6.2962,-.5034,0;10.2963,-2.2352,0;0,-1.0058,0;4.2858,-.5035,0;12.3067,-2.2351,0;2.6938,.311,0;2.6938,-1.3184,0;7.2962,-.5034,0;9.2963,-2.2353,0;-.8653,-1.507,0;7.7961,.3627,0;7.7963,-1.3694,0;3.2858,-.5036,0;14.3067,-2.235,0;8.7963,-1.3693,0;3.0029,1.262,0;3.0028,-2.2695,0;8.7964,-3.1014,0;13.3068,-3.2351,0;13.3066,-1.2351,0;13.3067,-2.2351,0;.868,1.0079,0;6.0494,-1.8036,0;6.0493,.7967,0;10.5432,-3.5354,0;10.5431,-.9351,0;-.4337,.2487,0;4.5449,-1.8048,0;4.5447,.7977,0;12.0478,-3.5364,0;12.0476,-.9339,0;.8677,-2.0037,0;-.6147,-1.9397,0;-1.298,-1.7576,0;-1.1159,-1.0744,0;8.2961,.3627,0;7.5461,.7957,0;14.5567,-2.668,0;14.5567,-1.802,0;2.6683,1.6336,0;3.4918,-2.3735,0;

Duplicates CHEMBL5188833_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188833_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188833_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188833_t1.sdf

Formula	C₂₄H₂₀N₄O₅S
MW	476.51
InChIKey	WLCWBTMFWKOEKH-ZFJUVRDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.55
logP	6.0419
PSA	155.72
MR	127.944
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.19726
PM7_Total_Energy_ev	-5611.46579
PM7_Electronic_Energy_ev	-44465.49282
PM7_Dipole_Debye	5.51442
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.406
PM7_LUMO_Energy_ev	-2.215
PM7_COSMO_Area_square_ang	469.78
PM7_COSMO_Volue_cubic_ang	529.04
PM7_Electron_Affinity_ev	2.215
PM7_Ionization_Energy_ev	7.406
PM7_Energy_Gap_ev	5.191
PM7_Global_Hardness_ev	2.5955
PM7_Global_Softness_ev	0.38528221922558276
PM7_Chemical_Potential_ev	-4.8105
PM7_Electronigativity_ev	4.8105
PM7_Back_Donation_Energy_ev	-0.648875
PM7_Electrophilicity_ev	4.457890628010017
OPENEYE_Name	(~{N}~{E})-~{N}-[1-[4-(1,3-dihydroxy-5-methyl-isoindol-2-yl)phenyl]vinylimino]-4-sulfamoyl-benzamide
SMILES	c1cc(cc2c1c(n(c2O)c3ccc(cc3)C(=C)N=NC(=O)c4ccc(cc4)S(=O)(=O)N)O)C
Canonical_SMILES	Cc1ccc2c(c1)c(O)n(c2O)c1ccc(cc1)C(=C)/N=N/C(=O)c1ccc(cc1)S(=O)(=O)N
InChI	1/C24H20N4O5S/c1-14-3-12-20-21(13-14)24(31)28(23(20)30)18-8-4-16(5-9-18)15(2)26-27-22(29)17-6-10-19(11-7-17)34(25,32)33/h3-13,30-31H,2H2,1H3,(H2,25,32,33)/f/h25H2
InChI_3D	1S/C24H20N4O5S/c1-14-3-12-20-21(13-14)24(31)28(23(20)30)18-8-4-16(5-9-18)15(2)26-27-22(29)17-6-10-19(11-7-17)34(25,32)33/h3-13,30-31H,2H2,1H3,(H2,25,32,33)/b27-26+
AuxInfo	1/1/N:23,24,6,2,3,4,5,7,8,9,10,1,11,16,21,14,15,17,18,12,13,22,19,20,27,25,28,26,31,29,30,32,33,34/E:(4,5)(6,7)(8,9)(10,11)(32,33)/F:m/E:m/CRV:34.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;d4;s5;;s1;s11s12;s2d3;s4d5;s6d11;s7d8;s9d10;d12;d13;s14;s15;s16;d21;s21;s17s19s20;;s22w25;s19;s20;d22;;;s18s27d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s27;s27;s29;s30;/rC:.868,.5079,0;5.7987,-1.371,0;5.7986,.364,0;10.7939,-3.1027,0;10.7938,-1.3677,0;;4.7936,-1.371,0;4.7934,.364,0;11.7991,-3.1027,0;11.799,-1.3677,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;6.2962,-.5034,0;10.2963,-2.2352,0;0,-1.0058,0;4.2858,-.5035,0;12.3067,-2.2351,0;2.6938,.311,0;2.6938,-1.3184,0;7.2962,-.5034,0;9.2963,-2.2353,0;-.8653,-1.507,0;7.7961,.3627,0;7.7963,-1.3694,0;3.2858,-.5036,0;14.3067,-2.235,0;8.7963,-1.3693,0;3.0029,1.262,0;3.0028,-2.2695,0;8.7964,-3.1014,0;13.3068,-3.2351,0;13.3066,-1.2351,0;13.3067,-2.2351,0;.868,1.0079,0;6.0494,-1.8036,0;6.0493,.7967,0;10.5432,-3.5354,0;10.5431,-.9351,0;-.4337,.2487,0;4.5449,-1.8048,0;4.5447,.7977,0;12.0478,-3.5364,0;12.0476,-.9339,0;.8677,-2.0037,0;-.6147,-1.9397,0;-1.298,-1.7576,0;-1.1159,-1.0744,0;8.2961,.3627,0;7.5461,.7957,0;14.5567,-2.668,0;14.5567,-1.802,0;2.6683,1.6336,0;3.4918,-2.3735,0;
Duplicates	CHEMBL5188833_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188833_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188833_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188833_t1.sdf