CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195474_t1 (2538195)

Formula C₂₄H₁₇N₄O₇S

MW 505.48

InChIKey ACTBSUJSGOIRBV-DWRSPQPDNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 54

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.97

logP 5.4317

PSA 193.02

MR 129.937

ABS 0.11

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.96595

PM7_Total_Energy_ev -6163.12334

PM7_Electronic_Energy_ev -47977.48278

PM7_Dipole_Debye 50.99222

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.802

PM7_LUMO_Energy_ev -0.982

PM7_COSMO_Area_square_ang 480.71

PM7_COSMO_Volue_cubic_ang 541.18

PM7_Electron_Affinity_ev 0.982

PM7_Ionization_Energy_ev 4.802

PM7_Energy_Gap_ev 3.82

PM7_Global_Hardness_ev 1.91

PM7_Global_Softness_ev 0.5235602094240838

PM7_Chemical_Potential_ev -2.892

PM7_Electronigativity_ev 2.892

PM7_Back_Donation_Energy_ev -0.4775

PM7_Electrophilicity_ev 2.1894408376963352

OPENEYE_Name 1,3-dihydroxy-2-[4-[1-[(~{E})-(4-sulfamoylbenzoyl)azo]vinyl]phenyl]isoindole-5-carboxylate

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

Canonical_SMILES C=C(c1ccc(cc1)n1c(O)c2c(c1O)cc(cc2)C(=O)O)/N=N/C(=O)c1ccc(cc1)S(=O)(=O)N

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/h2-12,30-31H,1H2,(H,32,33)(H2,25,34,35)/p-1/fC24H17N4O7S/h25H2/q-1

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/h2-12,30-31H,1H2,(H,32,33)(H2,25,34,35)/b27-26+

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:m/E:m/CRV:36.6/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOO-SHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;d5;s6;;s1;s11s12;s3d4;s5d6;s2d11;s7d8;s9d10;d12;d13;s14;s15;s16;d21;s21;s17s19s20;;s22w25;s19;s20;d22;d23;;;s23;s18s27d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;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;-1.732,-1.0082,0;13.3068,-3.2351,0;13.3066,-1.2351,0;-.8639,-2.507,0;13.3067,-2.2351,0;.868,1.0079,0;-.4337,.2487,0;6.0494,-1.8036,0;6.0493,.7967,0;10.5432,-3.5354,0;10.5431,-.9351,0;4.5449,-1.8048,0;4.5447,.7977,0;12.0478,-3.5364,0;12.0476,-.9339,0;.8677,-2.0037,0;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 CHEMBL5195474_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195474_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195474_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195474_t1.sdf

Formula	C₂₄H₁₇N₄O₇S
MW	505.48
InChIKey	ACTBSUJSGOIRBV-DWRSPQPDNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	54
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.97
logP	5.4317
PSA	193.02
MR	129.937
ABS	0.11
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.96595
PM7_Total_Energy_ev	-6163.12334
PM7_Electronic_Energy_ev	-47977.48278
PM7_Dipole_Debye	50.99222
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.802
PM7_LUMO_Energy_ev	-0.982
PM7_COSMO_Area_square_ang	480.71
PM7_COSMO_Volue_cubic_ang	541.18
PM7_Electron_Affinity_ev	0.982
PM7_Ionization_Energy_ev	4.802
PM7_Energy_Gap_ev	3.82
PM7_Global_Hardness_ev	1.91
PM7_Global_Softness_ev	0.5235602094240838
PM7_Chemical_Potential_ev	-2.892
PM7_Electronigativity_ev	2.892
PM7_Back_Donation_Energy_ev	-0.4775
PM7_Electrophilicity_ev	2.1894408376963352
OPENEYE_Name	1,3-dihydroxy-2-[4-[1-[(~{E})-(4-sulfamoylbenzoyl)azo]vinyl]phenyl]isoindole-5-carboxylate
SMILES	c1cc(cc2c1c(n(c2O)c3ccc(cc3)C(=C)N=NC(=O)c4ccc(cc4)S(=O)(=O)N)O)C(=O)[O-]
Canonical_SMILES	C=C(c1ccc(cc1)n1c(O)c2c(c1O)cc(cc2)C(=O)O)/N=N/C(=O)c1ccc(cc1)S(=O)(=O)N
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/h2-12,30-31H,1H2,(H,32,33)(H2,25,34,35)/p-1/fC24H17N4O7S/h25H2/q-1
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/h2-12,30-31H,1H2,(H,32,33)(H2,25,34,35)/b27-26+
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:m/E:m/CRV:36.6/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOO-SHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;d5;s6;;s1;s11s12;s3d4;s5d6;s2d11;s7d8;s9d10;d12;d13;s14;s15;s16;d21;s21;s17s19s20;;s22w25;s19;s20;d22;d23;;;s23;s18s27d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;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;-1.732,-1.0082,0;13.3068,-3.2351,0;13.3066,-1.2351,0;-.8639,-2.507,0;13.3067,-2.2351,0;.868,1.0079,0;-.4337,.2487,0;6.0494,-1.8036,0;6.0493,.7967,0;10.5432,-3.5354,0;10.5431,-.9351,0;4.5449,-1.8048,0;4.5447,.7977,0;12.0478,-3.5364,0;12.0476,-.9339,0;.8677,-2.0037,0;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	CHEMBL5195474_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195474_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195474_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195474_t1.sdf