CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190167 (2532339)

Formula C₁₉H₁₉N₇O₃S

MW 425.46

InChIKey QDAXQTQPRWMNIJ-BFPXFUKONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.37

logP 4.0267

PSA 156.17

MR 114.459

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.81972

PM7_Total_Energy_ev -4955.76318

PM7_Electronic_Energy_ev -42198.89372

PM7_Dipole_Debye 4.67348

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.976

PM7_LUMO_Energy_ev -0.794

PM7_COSMO_Area_square_ang 391.97

PM7_COSMO_Volue_cubic_ang 465.96

PM7_Electron_Affinity_ev 0.794

PM7_Ionization_Energy_ev 7.976

PM7_Energy_Gap_ev 7.182

PM7_Global_Hardness_ev 3.591

PM7_Global_Softness_ev 0.278473962684489

PM7_Chemical_Potential_ev -4.385

PM7_Electronigativity_ev 4.385

PM7_Back_Donation_Energy_ev -0.89775

PM7_Electrophilicity_ev 2.677280005569479

OPENEYE_Name 3-[[5-methyl-4-[(1-methyl-2-oxo-3~{H}-benzimidazol-5-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide

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

Canonical_SMILES Cc1cnc(nc1Nc1ccc2c(c1)[nH]c(=O)n2C)Nc1cccc(c1)S(=O)(=O)N

InChI 1/C19H19N7O3S/c1-11-10-21-18(23-12-4-3-5-14(8-12)30(20,28)29)25-17(11)22-13-6-7-16-15(9-13)24-19(27)26(16)2/h3-10H,1-2H3,(H,24,27)(H2,20,28,29)(H2,21,22,23,25)/f/h22-24H,20H2

InChI_3D 1S/C19H19N7O3S/c1-11-10-21-18(23-12-4-3-5-14(8-12)30(20,28)29)25-17(11)22-13-6-7-16-15(9-13)24-19(27)26(16)2/h3-10H,1-2H3,(H,24,27)(H2,20,28,29)(H2,21,22,23,25)

AuxInfo 1/1/N:18,19,1,3,5,4,2,7,6,8,9,13,12,14,11,10,15,16,17,24,20,25,26,22,21,23,27,28,29,30/E:(28,29)/F:m/E:m/CRV:30.6/rA:49nCCCCCCCCCCCCCCCCCCCNNNNNNNOOOSHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;;d8;s2;s6d10;s4d6;s3d7;d5s7;s9;;;s9;;s8d16;d15s16;s11s17;s10s17s19;;s12s15;s13s16;d17;;;s14s24d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s22;s24;s24;s25;s26;/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;3.0029,1.262,0;-3.4743,-.0056,0;-1.7307,-.0082,0;2.6938,-1.3184,0;2.6938,.311,0;-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;2.5273,1.4166,0;3.1574,1.7376,0;3.4784,1.1075,0;2.8483,-1.7939,0;-4.766,5.7573,0;-3.9,5.7573,0;-.8646,-2.007,0;-2.167,1.7424,0;

Duplicates CHEMBL5190167

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190167.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190167.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190167.sdf

Formula	C₁₉H₁₉N₇O₃S
MW	425.46
InChIKey	QDAXQTQPRWMNIJ-BFPXFUKONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.37
logP	4.0267
PSA	156.17
MR	114.459
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.81972
PM7_Total_Energy_ev	-4955.76318
PM7_Electronic_Energy_ev	-42198.89372
PM7_Dipole_Debye	4.67348
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.976
PM7_LUMO_Energy_ev	-0.794
PM7_COSMO_Area_square_ang	391.97
PM7_COSMO_Volue_cubic_ang	465.96
PM7_Electron_Affinity_ev	0.794
PM7_Ionization_Energy_ev	7.976
PM7_Energy_Gap_ev	7.182
PM7_Global_Hardness_ev	3.591
PM7_Global_Softness_ev	0.278473962684489
PM7_Chemical_Potential_ev	-4.385
PM7_Electronigativity_ev	4.385
PM7_Back_Donation_Energy_ev	-0.89775
PM7_Electrophilicity_ev	2.677280005569479
OPENEYE_Name	3-[[5-methyl-4-[(1-methyl-2-oxo-3~{H}-benzimidazol-5-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILES	c1cc(cc(c1)S(=O)(=O)N)Nc2ncc(c(n2)Nc3ccc4c(c3)[nH]c(=O)n4C)C
Canonical_SMILES	Cc1cnc(nc1Nc1ccc2c(c1)[nH]c(=O)n2C)Nc1cccc(c1)S(=O)(=O)N
InChI	1/C19H19N7O3S/c1-11-10-21-18(23-12-4-3-5-14(8-12)30(20,28)29)25-17(11)22-13-6-7-16-15(9-13)24-19(27)26(16)2/h3-10H,1-2H3,(H,24,27)(H2,20,28,29)(H2,21,22,23,25)/f/h22-24H,20H2
InChI_3D	1S/C19H19N7O3S/c1-11-10-21-18(23-12-4-3-5-14(8-12)30(20,28)29)25-17(11)22-13-6-7-16-15(9-13)24-19(27)26(16)2/h3-10H,1-2H3,(H,24,27)(H2,20,28,29)(H2,21,22,23,25)
AuxInfo	1/1/N:18,19,1,3,5,4,2,7,6,8,9,13,12,14,11,10,15,16,17,24,20,25,26,22,21,23,27,28,29,30/E:(28,29)/F:m/E:m/CRV:30.6/rA:49nCCCCCCCCCCCCCCCCCCCNNNNNNNOOOSHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;;d8;s2;s6d10;s4d6;s3d7;d5s7;s9;;;s9;;s8d16;d15s16;s11s17;s10s17s19;;s12s15;s13s16;d17;;;s14s24d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s22;s24;s24;s25;s26;/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;3.0029,1.262,0;-3.4743,-.0056,0;-1.7307,-.0082,0;2.6938,-1.3184,0;2.6938,.311,0;-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;2.5273,1.4166,0;3.1574,1.7376,0;3.4784,1.1075,0;2.8483,-1.7939,0;-4.766,5.7573,0;-3.9,5.7573,0;-.8646,-2.007,0;-2.167,1.7424,0;
Duplicates	CHEMBL5190167
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190167.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190167.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190167.sdf