CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188833_t0 (2530831)

Formula C₂₄H₂₀N₄O₅S

MW 476.51

InChIKey GRCIZPZPYNDHLB-MJFISYMWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 4.13

logP 4.834

PSA 147.38

MR 128.895

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.70292

PM7_Total_Energy_ev -5614.24612

PM7_Electronic_Energy_ev -44190.5927

PM7_Dipole_Debye 6.76469

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.97

PM7_LUMO_Energy_ev -1.498

PM7_COSMO_Area_square_ang 471.11

PM7_COSMO_Volue_cubic_ang 527.39

PM7_Electron_Affinity_ev 1.498

PM7_Ionization_Energy_ev 8.97

PM7_Energy_Gap_ev 7.472

PM7_Global_Hardness_ev 3.736

PM7_Global_Softness_ev 0.2676659528907923

PM7_Chemical_Potential_ev -5.234

PM7_Electronigativity_ev 5.234

PM7_Back_Donation_Energy_ev -0.934

PM7_Electrophilicity_ev 3.6663217344753747

OPENEYE_Name ~{N}-[(~{E})-1-[4-(5-methyl-1,3-dioxo-isoindolin-2-yl)phenyl]ethylideneamino]-4-sulfamoyl-benzamide

SMILES c1cc(cc2c1C(=O)N(C2=O)c3ccc(cc3)C(=NNC(=O)c4ccc(cc4)S(=O)(=O)N)C)C

Canonical_SMILES Cc1ccc2c(c1)C(=O)N(C2=O)c1ccc(cc1)/C(=N/NC(=O)c1ccc(cc1)S(=O)(=O)N)/C

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/h3-13H,1-2H3,(H,27,29)(H2,25,32,33)/f/h27H,25H2

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/h3-13H,1-2H3,(H,27,29)(H2,25,32,33)/b26-15+

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;s11d12;s2d3;s4d5;s6d11;s7d8;s9d10;s12;s13;s14;s15;s16;s21;w21;s17s19s20;;s22s25;d19;d20;d22;;;s18s27d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s24;s27;s27;s28;/rC:.868,.5079,0;5.7987,-1.371,0;5.7986,.364,0;11.5439,-3.1027,0;11.5437,-1.3677,0;;4.7936,-1.371,0;4.7934,.364,0;12.5491,-3.1026,0;12.5489,-1.3676,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;6.2962,-.5034,0;11.0463,-2.2352,0;0,-1.0058,0;4.2858,-.5035,0;13.0567,-2.2351,0;2.6938,.311,0;2.6938,-1.3184,0;8.0462,-.5033,0;10.0463,-2.2353,0;-.8653,-1.507,0;8.5461,.3627,0;8.5463,-1.3693,0;3.2858,-.5036,0;15.0567,-2.235,0;9.5463,-1.3693,0;3.0029,1.262,0;3.0028,-2.2695,0;9.5464,-3.1013,0;14.0568,-3.235,0;14.0566,-1.235,0;14.0567,-2.235,0;.868,1.0079,0;6.0494,-1.8036,0;6.0493,.7967,0;11.2932,-3.5353,0;11.2931,-.935,0;-.4337,.2487,0;4.5449,-1.8048,0;4.5447,.7977,0;12.7978,-3.5363,0;12.7976,-.9339,0;.8677,-2.0037,0;-.6147,-1.9397,0;-1.298,-1.7576,0;-1.1159,-1.0744,0;8.1131,.6127,0;8.9792,.1128,0;8.7961,.7958,0;15.3067,-2.668,0;15.3067,-1.8019,0;9.7962,-.9362,0;

Duplicates CHEMBL5188833_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188833_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188833_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188833_t0.sdf

Formula	C₂₄H₂₀N₄O₅S
MW	476.51
InChIKey	GRCIZPZPYNDHLB-MJFISYMWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	4.13
logP	4.834
PSA	147.38
MR	128.895
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.70292
PM7_Total_Energy_ev	-5614.24612
PM7_Electronic_Energy_ev	-44190.5927
PM7_Dipole_Debye	6.76469
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.97
PM7_LUMO_Energy_ev	-1.498
PM7_COSMO_Area_square_ang	471.11
PM7_COSMO_Volue_cubic_ang	527.39
PM7_Electron_Affinity_ev	1.498
PM7_Ionization_Energy_ev	8.97
PM7_Energy_Gap_ev	7.472
PM7_Global_Hardness_ev	3.736
PM7_Global_Softness_ev	0.2676659528907923
PM7_Chemical_Potential_ev	-5.234
PM7_Electronigativity_ev	5.234
PM7_Back_Donation_Energy_ev	-0.934
PM7_Electrophilicity_ev	3.6663217344753747
OPENEYE_Name	~{N}-[(~{E})-1-[4-(5-methyl-1,3-dioxo-isoindolin-2-yl)phenyl]ethylideneamino]-4-sulfamoyl-benzamide
SMILES	c1cc(cc2c1C(=O)N(C2=O)c3ccc(cc3)C(=NNC(=O)c4ccc(cc4)S(=O)(=O)N)C)C
Canonical_SMILES	Cc1ccc2c(c1)C(=O)N(C2=O)c1ccc(cc1)/C(=N/NC(=O)c1ccc(cc1)S(=O)(=O)N)/C
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/h3-13H,1-2H3,(H,27,29)(H2,25,32,33)/f/h27H,25H2
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/h3-13H,1-2H3,(H,27,29)(H2,25,32,33)/b26-15+
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;s11d12;s2d3;s4d5;s6d11;s7d8;s9d10;s12;s13;s14;s15;s16;s21;w21;s17s19s20;;s22s25;d19;d20;d22;;;s18s27d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s24;s27;s27;s28;/rC:.868,.5079,0;5.7987,-1.371,0;5.7986,.364,0;11.5439,-3.1027,0;11.5437,-1.3677,0;;4.7936,-1.371,0;4.7934,.364,0;12.5491,-3.1026,0;12.5489,-1.3676,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;6.2962,-.5034,0;11.0463,-2.2352,0;0,-1.0058,0;4.2858,-.5035,0;13.0567,-2.2351,0;2.6938,.311,0;2.6938,-1.3184,0;8.0462,-.5033,0;10.0463,-2.2353,0;-.8653,-1.507,0;8.5461,.3627,0;8.5463,-1.3693,0;3.2858,-.5036,0;15.0567,-2.235,0;9.5463,-1.3693,0;3.0029,1.262,0;3.0028,-2.2695,0;9.5464,-3.1013,0;14.0568,-3.235,0;14.0566,-1.235,0;14.0567,-2.235,0;.868,1.0079,0;6.0494,-1.8036,0;6.0493,.7967,0;11.2932,-3.5353,0;11.2931,-.935,0;-.4337,.2487,0;4.5449,-1.8048,0;4.5447,.7977,0;12.7978,-3.5363,0;12.7976,-.9339,0;.8677,-2.0037,0;-.6147,-1.9397,0;-1.298,-1.7576,0;-1.1159,-1.0744,0;8.1131,.6127,0;8.9792,.1128,0;8.7961,.7958,0;15.3067,-2.668,0;15.3067,-1.8019,0;9.7962,-.9362,0;
Duplicates	CHEMBL5188833_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188833_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188833_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188833_t0.sdf