CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192620 (2535027)

Formula C₂₀H₂₁N₇O₃S

MW 439.49

InChIKey PQXHBVQIAKDXQO-PJXJJTHHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.53

logP 4.0371

PSA 145.31

MR 119.36

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.73769

PM7_Total_Energy_ev -5105.3495

PM7_Electronic_Energy_ev -45649.55873

PM7_Dipole_Debye 5.34694

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.899

PM7_LUMO_Energy_ev -0.717

PM7_COSMO_Area_square_ang 394.98

PM7_COSMO_Volue_cubic_ang 494.72

PM7_Electron_Affinity_ev 0.717

PM7_Ionization_Energy_ev 7.899

PM7_Energy_Gap_ev 7.182

PM7_Global_Hardness_ev 3.591

PM7_Global_Softness_ev 0.278473962684489

PM7_Chemical_Potential_ev -4.308

PM7_Electronigativity_ev 4.308

PM7_Back_Donation_Energy_ev -0.89775

PM7_Electrophilicity_ev 2.584080200501253

OPENEYE_Name 3-[[4-[(1,3-dimethyl-2-oxo-benzimidazol-5-yl)amino]-5-methyl-pyrimidin-2-yl]amino]benzenesulfonamide

SMILES c1cc(cc(c1)S(=O)(=O)N)Nc2ncc(c(n2)Nc3ccc4c(c3)n(c(=O)n4C)C)C

Canonical_SMILES Cc1cnc(nc1Nc1ccc2c(c1)n(C)c(=O)n2C)Nc1cccc(c1)S(=O)(=O)N

InChI 1/C20H21N7O3S/c1-12-11-22-19(24-13-5-4-6-15(9-13)31(21,29)30)25-18(12)23-14-7-8-16-17(10-14)27(3)20(28)26(16)2/h4-11H,1-3H3,(H2,21,29,30)(H2,22,23,24,25)/f/h23-24H,21H2

InChI_3D 1S/C20H21N7O3S/c1-12-11-22-19(24-13-5-4-6-15(9-13)31(21,29)30)25-18(12)23-14-7-8-16-17(10-14)27(3)20(28)26(16)2/h4-11H,1-3H3,(H2,21,29,30)(H2,22,23,24,25)

AuxInfo 1/1/N:18,19,20,1,3,5,4,2,7,6,8,9,13,12,14,10,11,15,16,17,25,21,26,27,22,23,24,28,29,30,31/E:(29,30)/F:m/E:m/CRV:31.6/rA:52nCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;;d8;s2;s6d10;s4d6;s3d7;d5s7;s9;;;s9;;;s8d16;d15s16;s10s17s19;s11s17s20;;s12s15;s13s16;d17;;;s14s25d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s20;s25;s25;s26;s27;/rC:-5.2006,1.9944,0;.868,.5079,0;-4.3331,1.4969,0;;-5.2006,2.9996,0;.868,-1.5037,0;-3.4656,2.9996,0;-3.4671,-1.0105,0;-2.596,-1.5118,0;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;-3.4656,1.9944,0;-4.3331,3.5073,0;-1.732,-1.0082,0;-2.6018,.4931,0;3.2858,-.5036,0;-2.5932,-2.5118,0;3.2346,1.9753,0;3.0028,-2.2695,0;-3.4743,-.0056,0;-1.7307,-.0082,0;2.6938,.311,0;2.6938,-1.3184,0;-4.333,5.5073,0;-.8653,-1.507,0;-2.6003,1.4931,0;4.2858,-.5035,0;-5.333,4.5074,0;-3.333,4.5073,0;-4.333,4.5073,0;-5.6333,1.7438,0;.868,1.0079,0;-4.3332,.9969,0;-.4337,.2487,0;-5.6343,3.2484,0;.8677,-2.0037,0;-3.0318,3.2483,0;-3.8991,-1.2624,0;-2.0932,-2.5104,0;-2.5918,-3.0118,0;-3.0932,-2.5132,0;2.7591,2.1299,0;3.7102,1.8208,0;3.3892,2.4509,0;2.5272,-2.424,0;3.4783,-2.115,0;3.1573,-2.745,0;-4.766,5.7573,0;-3.9,5.7573,0;-.8646,-2.007,0;-2.167,1.7424,0;

Duplicates CHEMBL5192620

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192620.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192620.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192620.sdf

Formula	C₂₀H₂₁N₇O₃S
MW	439.49
InChIKey	PQXHBVQIAKDXQO-PJXJJTHHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.53
logP	4.0371
PSA	145.31
MR	119.36
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.73769
PM7_Total_Energy_ev	-5105.3495
PM7_Electronic_Energy_ev	-45649.55873
PM7_Dipole_Debye	5.34694
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.899
PM7_LUMO_Energy_ev	-0.717
PM7_COSMO_Area_square_ang	394.98
PM7_COSMO_Volue_cubic_ang	494.72
PM7_Electron_Affinity_ev	0.717
PM7_Ionization_Energy_ev	7.899
PM7_Energy_Gap_ev	7.182
PM7_Global_Hardness_ev	3.591
PM7_Global_Softness_ev	0.278473962684489
PM7_Chemical_Potential_ev	-4.308
PM7_Electronigativity_ev	4.308
PM7_Back_Donation_Energy_ev	-0.89775
PM7_Electrophilicity_ev	2.584080200501253
OPENEYE_Name	3-[[4-[(1,3-dimethyl-2-oxo-benzimidazol-5-yl)amino]-5-methyl-pyrimidin-2-yl]amino]benzenesulfonamide
SMILES	c1cc(cc(c1)S(=O)(=O)N)Nc2ncc(c(n2)Nc3ccc4c(c3)n(c(=O)n4C)C)C
Canonical_SMILES	Cc1cnc(nc1Nc1ccc2c(c1)n(C)c(=O)n2C)Nc1cccc(c1)S(=O)(=O)N
InChI	1/C20H21N7O3S/c1-12-11-22-19(24-13-5-4-6-15(9-13)31(21,29)30)25-18(12)23-14-7-8-16-17(10-14)27(3)20(28)26(16)2/h4-11H,1-3H3,(H2,21,29,30)(H2,22,23,24,25)/f/h23-24H,21H2
InChI_3D	1S/C20H21N7O3S/c1-12-11-22-19(24-13-5-4-6-15(9-13)31(21,29)30)25-18(12)23-14-7-8-16-17(10-14)27(3)20(28)26(16)2/h4-11H,1-3H3,(H2,21,29,30)(H2,22,23,24,25)
AuxInfo	1/1/N:18,19,20,1,3,5,4,2,7,6,8,9,13,12,14,10,11,15,16,17,25,21,26,27,22,23,24,28,29,30,31/E:(29,30)/F:m/E:m/CRV:31.6/rA:52nCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;;d8;s2;s6d10;s4d6;s3d7;d5s7;s9;;;s9;;;s8d16;d15s16;s10s17s19;s11s17s20;;s12s15;s13s16;d17;;;s14s25d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s20;s25;s25;s26;s27;/rC:-5.2006,1.9944,0;.868,.5079,0;-4.3331,1.4969,0;;-5.2006,2.9996,0;.868,-1.5037,0;-3.4656,2.9996,0;-3.4671,-1.0105,0;-2.596,-1.5118,0;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;-3.4656,1.9944,0;-4.3331,3.5073,0;-1.732,-1.0082,0;-2.6018,.4931,0;3.2858,-.5036,0;-2.5932,-2.5118,0;3.2346,1.9753,0;3.0028,-2.2695,0;-3.4743,-.0056,0;-1.7307,-.0082,0;2.6938,.311,0;2.6938,-1.3184,0;-4.333,5.5073,0;-.8653,-1.507,0;-2.6003,1.4931,0;4.2858,-.5035,0;-5.333,4.5074,0;-3.333,4.5073,0;-4.333,4.5073,0;-5.6333,1.7438,0;.868,1.0079,0;-4.3332,.9969,0;-.4337,.2487,0;-5.6343,3.2484,0;.8677,-2.0037,0;-3.0318,3.2483,0;-3.8991,-1.2624,0;-2.0932,-2.5104,0;-2.5918,-3.0118,0;-3.0932,-2.5132,0;2.7591,2.1299,0;3.7102,1.8208,0;3.3892,2.4509,0;2.5272,-2.424,0;3.4783,-2.115,0;3.1573,-2.745,0;-4.766,5.7573,0;-3.9,5.7573,0;-.8646,-2.007,0;-2.167,1.7424,0;
Duplicates	CHEMBL5192620
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192620.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192620.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192620.sdf