CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188471_t1 (2530459)

Formula C₂₇H₂₆N₄O₅S

MW 518.59

InChIKey GRLUEJDWPSNDGM-DFLUKEIKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 9

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 1

XLogP3 0

XLogP 4.82

logP 7.031

PSA 155.72

MR 142.248

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.71499

PM7_Total_Energy_ev -6061.23459

PM7_Electronic_Energy_ev -51272.19356

PM7_Dipole_Debye 5.38242

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.382

PM7_LUMO_Energy_ev -2.204

PM7_COSMO_Area_square_ang 516.85

PM7_COSMO_Volue_cubic_ang 594.53

PM7_Electron_Affinity_ev 2.204

PM7_Ionization_Energy_ev 7.382

PM7_Energy_Gap_ev 5.178

PM7_Global_Hardness_ev 2.589

PM7_Global_Softness_ev 0.3862495171881035

PM7_Chemical_Potential_ev -4.793

PM7_Electronigativity_ev 4.793

PM7_Back_Donation_Energy_ev -0.64725

PM7_Electrophilicity_ev 4.436625917342603

OPENEYE_Name (~{N}~{E})-~{N}-[1-[4-(5-~{tert}-butyl-1,3-dihydroxy-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(C)(C)C

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

InChI 1/C27H26N4O5S/c1-16(29-30-24(32)18-7-12-21(13-8-18)37(28,35)36)17-5-10-20(11-6-17)31-25(33)22-14-9-19(27(2,3)4)15-23(22)26(31)34/h5-15,33-34H,1H2,2-4H3,(H2,28,35,36)/f/h28H2

InChI_3D 1S/C27H26N4O5S/c1-16(29-30-24(32)18-7-12-21(13-8-18)37(28,35)36)17-5-10-20(11-6-17)31-25(33)22-14-9-19(27(2,3)4)15-23(22)26(31)34/h5-15,33-34H,1H2,2-4H3,(H2,28,35,36)/b30-29+

AuxInfo 1/1/N:23,24,25,26,2,3,4,5,6,7,8,9,10,1,11,21,14,15,16,17,18,12,13,22,19,20,27,30,28,31,29,34,32,33,35,36,37/E:(2,3,4)(5,6)(7,8)(10,11)(12,13)(35,36)/F:m/E:m/CRV:37.6/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;d4;s5;;s1;s11s12;s2d3;s4d5;s6d11;s7d8;s9d10;d12;d13;s14;s15;d21;;;;s16s24s25s26;s21;s17s19s20;;s22w28;s19;s20;d22;;;s18s30d35d36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s30;s30;s32;s33;/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;7.7961,.3627,0;-.3641,-2.3723,0;-1.3665,-.6417,0;-1.7306,-2.0082,0;-.8653,-1.507,0;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;8.2961,.3627,0;7.5461,.7957,0;.0686,-2.1217,0;-.7968,-2.6229,0;-.1135,-2.805,0;-.9339,-.3911,0;-1.7992,-.8923,0;-1.6171,-.209,0;-1.48,-2.4409,0;-1.9813,-1.5756,0;-2.1633,-2.2588,0;14.5567,-2.668,0;14.5567,-1.802,0;2.6683,1.6336,0;3.4918,-2.3735,0;

Duplicates CHEMBL5188471_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188471_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188471_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188471_t1.sdf

Formula	C₂₇H₂₆N₄O₅S
MW	518.59
InChIKey	GRLUEJDWPSNDGM-DFLUKEIKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	9
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	1
XLogP3	0
XLogP	4.82
logP	7.031
PSA	155.72
MR	142.248
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.71499
PM7_Total_Energy_ev	-6061.23459
PM7_Electronic_Energy_ev	-51272.19356
PM7_Dipole_Debye	5.38242
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.382
PM7_LUMO_Energy_ev	-2.204
PM7_COSMO_Area_square_ang	516.85
PM7_COSMO_Volue_cubic_ang	594.53
PM7_Electron_Affinity_ev	2.204
PM7_Ionization_Energy_ev	7.382
PM7_Energy_Gap_ev	5.178
PM7_Global_Hardness_ev	2.589
PM7_Global_Softness_ev	0.3862495171881035
PM7_Chemical_Potential_ev	-4.793
PM7_Electronigativity_ev	4.793
PM7_Back_Donation_Energy_ev	-0.64725
PM7_Electrophilicity_ev	4.436625917342603
OPENEYE_Name	(~{N}~{E})-~{N}-[1-[4-(5-~{tert}-butyl-1,3-dihydroxy-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(C)(C)C
Canonical_SMILES	C=C(c1ccc(cc1)n1c(O)c2c(c1O)cc(cc2)C(C)(C)C)/N=N/C(=O)c1ccc(cc1)S(=O)(=O)N
InChI	1/C27H26N4O5S/c1-16(29-30-24(32)18-7-12-21(13-8-18)37(28,35)36)17-5-10-20(11-6-17)31-25(33)22-14-9-19(27(2,3)4)15-23(22)26(31)34/h5-15,33-34H,1H2,2-4H3,(H2,28,35,36)/f/h28H2
InChI_3D	1S/C27H26N4O5S/c1-16(29-30-24(32)18-7-12-21(13-8-18)37(28,35)36)17-5-10-20(11-6-17)31-25(33)22-14-9-19(27(2,3)4)15-23(22)26(31)34/h5-15,33-34H,1H2,2-4H3,(H2,28,35,36)/b30-29+
AuxInfo	1/1/N:23,24,25,26,2,3,4,5,6,7,8,9,10,1,11,21,14,15,16,17,18,12,13,22,19,20,27,30,28,31,29,34,32,33,35,36,37/E:(2,3,4)(5,6)(7,8)(10,11)(12,13)(35,36)/F:m/E:m/CRV:37.6/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;d4;s5;;s1;s11s12;s2d3;s4d5;s6d11;s7d8;s9d10;d12;d13;s14;s15;d21;;;;s16s24s25s26;s21;s17s19s20;;s22w28;s19;s20;d22;;;s18s30d35d36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s30;s30;s32;s33;/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;7.7961,.3627,0;-.3641,-2.3723,0;-1.3665,-.6417,0;-1.7306,-2.0082,0;-.8653,-1.507,0;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;8.2961,.3627,0;7.5461,.7957,0;.0686,-2.1217,0;-.7968,-2.6229,0;-.1135,-2.805,0;-.9339,-.3911,0;-1.7992,-.8923,0;-1.6171,-.209,0;-1.48,-2.4409,0;-1.9813,-1.5756,0;-2.1633,-2.2588,0;14.5567,-2.668,0;14.5567,-1.802,0;2.6683,1.6336,0;3.4918,-2.3735,0;
Duplicates	CHEMBL5188471_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188471_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188471_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188471_t1.sdf