CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195474_t0 (2538194)

Formula C₂₄H₁₈N₄O₇S

MW 506.49

InChIKey JSALRUWGXXLTSG-WWZKJGGONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.84

logP 4.2238

PSA 184.68

MR 130.888

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.61698

PM7_Total_Energy_ev -6177.84513

PM7_Electronic_Energy_ev -48114.97713

PM7_Dipole_Debye 5.99383

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.12

PM7_LUMO_Energy_ev -2.074

PM7_COSMO_Area_square_ang 483.78

PM7_COSMO_Volue_cubic_ang 542.64

PM7_Electron_Affinity_ev 2.074

PM7_Ionization_Energy_ev 9.12

PM7_Energy_Gap_ev 7.046

PM7_Global_Hardness_ev 3.523

PM7_Global_Softness_ev 0.2838489923360772

PM7_Chemical_Potential_ev -5.597

PM7_Electronigativity_ev 5.597

PM7_Back_Donation_Energy_ev -0.88075

PM7_Electrophilicity_ev 4.44598481407891

OPENEYE_Name 2-[4-[(~{E})-~{C}-methyl-~{N}-[(4-sulfamoylbenzoyl)amino]carbonimidoyl]phenyl]-1,3-dioxo-isoindoline-5-carboxylic acid

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

Canonical_SMILES C/C(=NNC(=O)c1ccc(cc1)S(=O)(=O)N)/c1ccc(cc1)N1C(=O)c2c(C1=O)cc(cc2)C(=O)O

InChI 1/C24H18N4O7S/c1-13(26-27-21(29)15-4-9-18(10-5-15)36(25,34)35)14-2-7-17(8-3-14)28-22(30)19-11-6-16(24(32)33)12-20(19)23(28)31/h2-12H,1H3,(H,27,29)(H,32,33)(H2,25,34,35)/f/h27,32H,25H2

InChI_3D 1S/C24H18N4O7S/c1-13(26-27-21(29)15-4-9-18(10-5-15)36(25,34)35)14-2-7-17(8-3-14)28-22(30)19-11-6-16(24(32)33)12-20(19)23(28)31/h2-12H,1H3,(H,27,29)(H,32,33)(H2,25,34,35)/b26-13+

AuxInfo 1/1/N:24,3,4,5,6,2,7,8,9,10,1,11,21,14,15,16,17,18,12,13,22,19,20,23,27,25,28,26,31,29,30,32,35,33,34,36/E:(2,3)(4,5)(7,8)(9,10)(32,33)(34,35)/F:24,3,4,5,6,2,7,8,9,10,1,11,21,14,15,16,17,18,12,13,22,19,20,23,27,25,28,26,31,29,30,35,32,33,34,36/E:(2,3)(4,5)(7,8)(9,10)(34,35)/CRV:36.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;d5;s6;;s1;s11d12;s3d4;s5d6;s2d11;s7d8;s9d10;s12;s13;s14;s15;s16;s21;w21;s17s19s20;;s22s25;d19;d20;d22;d23;;;s23;s18s27d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s24;s24;s27;s27;s28;s35;/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;-1.732,-1.0082,0;14.0568,-3.235,0;14.0566,-1.235,0;-.8639,-2.507,0;14.0567,-2.235,0;.868,1.0079,0;-.4337,.2487,0;6.0494,-1.8036,0;6.0493,.7967,0;11.2932,-3.5353,0;11.2931,-.935,0;4.5449,-1.8048,0;4.5447,.7977,0;12.7978,-3.5363,0;12.7976,-.9339,0;.8677,-2.0037,0;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;-1.2966,-2.7576,0;

Duplicates CHEMBL5195474_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195474_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195474_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195474_t0.sdf

Formula	C₂₄H₁₈N₄O₇S
MW	506.49
InChIKey	JSALRUWGXXLTSG-WWZKJGGONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.84
logP	4.2238
PSA	184.68
MR	130.888
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.61698
PM7_Total_Energy_ev	-6177.84513
PM7_Electronic_Energy_ev	-48114.97713
PM7_Dipole_Debye	5.99383
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.12
PM7_LUMO_Energy_ev	-2.074
PM7_COSMO_Area_square_ang	483.78
PM7_COSMO_Volue_cubic_ang	542.64
PM7_Electron_Affinity_ev	2.074
PM7_Ionization_Energy_ev	9.12
PM7_Energy_Gap_ev	7.046
PM7_Global_Hardness_ev	3.523
PM7_Global_Softness_ev	0.2838489923360772
PM7_Chemical_Potential_ev	-5.597
PM7_Electronigativity_ev	5.597
PM7_Back_Donation_Energy_ev	-0.88075
PM7_Electrophilicity_ev	4.44598481407891
OPENEYE_Name	2-[4-[(~{E})-~{C}-methyl-~{N}-[(4-sulfamoylbenzoyl)amino]carbonimidoyl]phenyl]-1,3-dioxo-isoindoline-5-carboxylic acid
SMILES	c1cc(cc2c1C(=O)N(C2=O)c3ccc(cc3)C(=NNC(=O)c4ccc(cc4)S(=O)(=O)N)C)C(=O)O
Canonical_SMILES	C/C(=NNC(=O)c1ccc(cc1)S(=O)(=O)N)/c1ccc(cc1)N1C(=O)c2c(C1=O)cc(cc2)C(=O)O
InChI	1/C24H18N4O7S/c1-13(26-27-21(29)15-4-9-18(10-5-15)36(25,34)35)14-2-7-17(8-3-14)28-22(30)19-11-6-16(24(32)33)12-20(19)23(28)31/h2-12H,1H3,(H,27,29)(H,32,33)(H2,25,34,35)/f/h27,32H,25H2
InChI_3D	1S/C24H18N4O7S/c1-13(26-27-21(29)15-4-9-18(10-5-15)36(25,34)35)14-2-7-17(8-3-14)28-22(30)19-11-6-16(24(32)33)12-20(19)23(28)31/h2-12H,1H3,(H,27,29)(H,32,33)(H2,25,34,35)/b26-13+
AuxInfo	1/1/N:24,3,4,5,6,2,7,8,9,10,1,11,21,14,15,16,17,18,12,13,22,19,20,23,27,25,28,26,31,29,30,32,35,33,34,36/E:(2,3)(4,5)(7,8)(9,10)(32,33)(34,35)/F:24,3,4,5,6,2,7,8,9,10,1,11,21,14,15,16,17,18,12,13,22,19,20,23,27,25,28,26,31,29,30,35,32,33,34,36/E:(2,3)(4,5)(7,8)(9,10)(34,35)/CRV:36.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;d5;s6;;s1;s11d12;s3d4;s5d6;s2d11;s7d8;s9d10;s12;s13;s14;s15;s16;s21;w21;s17s19s20;;s22s25;d19;d20;d22;d23;;;s23;s18s27d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s24;s24;s27;s27;s28;s35;/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;-1.732,-1.0082,0;14.0568,-3.235,0;14.0566,-1.235,0;-.8639,-2.507,0;14.0567,-2.235,0;.868,1.0079,0;-.4337,.2487,0;6.0494,-1.8036,0;6.0493,.7967,0;11.2932,-3.5353,0;11.2931,-.935,0;4.5449,-1.8048,0;4.5447,.7977,0;12.7978,-3.5363,0;12.7976,-.9339,0;.8677,-2.0037,0;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;-1.2966,-2.7576,0;
Duplicates	CHEMBL5195474_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195474_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195474_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195474_t0.sdf