CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199794 (2542787)

Formula C₁₈H₁₇N₇O₃S

MW 411.44

InChIKey HYXCUHJMQLHGDS-KSKISLNLNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.22

logP 4.0163

PSA 167.03

MR 109.557

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.67306

PM7_Total_Energy_ev -4806.03314

PM7_Electronic_Energy_ev -39759.26608

PM7_Dipole_Debye 5.28138

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.144

PM7_LUMO_Energy_ev -0.841

PM7_COSMO_Area_square_ang 375.29

PM7_COSMO_Volue_cubic_ang 445.12

PM7_Electron_Affinity_ev 0.841

PM7_Ionization_Energy_ev 8.144

PM7_Energy_Gap_ev 7.303

PM7_Global_Hardness_ev 3.6515

PM7_Global_Softness_ev 0.2738600575106121

PM7_Chemical_Potential_ev -4.4925

PM7_Electronigativity_ev 4.4925

PM7_Back_Donation_Energy_ev -0.912875

PM7_Electrophilicity_ev 2.7635980076680817

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

SMILES c1cc(cc(c1)S(=O)(=O)N)Nc2ncc(c(n2)Nc3ccc4c(c3)[nH]c(=O)[nH]4)C

Canonical_SMILES Cc1cnc(nc1Nc1ccc2c(c1)[nH]c(=O)[nH]2)Nc1cccc(c1)S(=O)(=O)N

InChI 1/C18H17N7O3S/c1-10-9-20-17(22-11-3-2-4-13(7-11)29(19,27)28)25-16(10)21-12-5-6-14-15(8-12)24-18(26)23-14/h2-9H,1H3,(H2,19,27,28)(H2,23,24,26)(H2,20,21,22,25)/f/h21-24H,19H2

InChI_3D 1S/C18H17N7O3S/c1-10-9-20-17(22-11-3-2-4-13(7-11)29(19,27)28)25-16(10)21-12-5-6-14-15(8-12)24-18(26)23-14/h2-9H,1H3,(H2,19,27,28)(H2,23,24,26)(H2,20,21,22,25)

AuxInfo 1/1/N:18,1,3,5,4,2,7,6,8,9,13,12,14,10,11,15,16,17,23,19,24,25,21,22,20,26,27,28,29/E:(27,28)/F:m/E:m/CRV:29.6/rA:46nCCCCCCCCCCCCCCCCCCNNNNNNNOOOSHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;;d8;s2;s6d10;s4d6;s3d7;d5s7;s9;;;s9;s8d16;d15s16;s10s17;s11s17;;s12s15;s13s16;d17;;;s14s23d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s21;s22;s23;s23;s24;s25;/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;-3.4743,-.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;-3.0932,-2.5132,0;-2.5918,-3.0118,0;2.8483,.7865,0;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 CHEMBL5199794

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199794.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199794.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199794.sdf

Formula	C₁₈H₁₇N₇O₃S
MW	411.44
InChIKey	HYXCUHJMQLHGDS-KSKISLNLNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.22
logP	4.0163
PSA	167.03
MR	109.557
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.67306
PM7_Total_Energy_ev	-4806.03314
PM7_Electronic_Energy_ev	-39759.26608
PM7_Dipole_Debye	5.28138
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.144
PM7_LUMO_Energy_ev	-0.841
PM7_COSMO_Area_square_ang	375.29
PM7_COSMO_Volue_cubic_ang	445.12
PM7_Electron_Affinity_ev	0.841
PM7_Ionization_Energy_ev	8.144
PM7_Energy_Gap_ev	7.303
PM7_Global_Hardness_ev	3.6515
PM7_Global_Softness_ev	0.2738600575106121
PM7_Chemical_Potential_ev	-4.4925
PM7_Electronigativity_ev	4.4925
PM7_Back_Donation_Energy_ev	-0.912875
PM7_Electrophilicity_ev	2.7635980076680817
OPENEYE_Name	3-[[5-methyl-4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILES	c1cc(cc(c1)S(=O)(=O)N)Nc2ncc(c(n2)Nc3ccc4c(c3)[nH]c(=O)[nH]4)C
Canonical_SMILES	Cc1cnc(nc1Nc1ccc2c(c1)[nH]c(=O)[nH]2)Nc1cccc(c1)S(=O)(=O)N
InChI	1/C18H17N7O3S/c1-10-9-20-17(22-11-3-2-4-13(7-11)29(19,27)28)25-16(10)21-12-5-6-14-15(8-12)24-18(26)23-14/h2-9H,1H3,(H2,19,27,28)(H2,23,24,26)(H2,20,21,22,25)/f/h21-24H,19H2
InChI_3D	1S/C18H17N7O3S/c1-10-9-20-17(22-11-3-2-4-13(7-11)29(19,27)28)25-16(10)21-12-5-6-14-15(8-12)24-18(26)23-14/h2-9H,1H3,(H2,19,27,28)(H2,23,24,26)(H2,20,21,22,25)
AuxInfo	1/1/N:18,1,3,5,4,2,7,6,8,9,13,12,14,10,11,15,16,17,23,19,24,25,21,22,20,26,27,28,29/E:(27,28)/F:m/E:m/CRV:29.6/rA:46nCCCCCCCCCCCCCCCCCCNNNNNNNOOOSHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;;d8;s2;s6d10;s4d6;s3d7;d5s7;s9;;;s9;s8d16;d15s16;s10s17;s11s17;;s12s15;s13s16;d17;;;s14s23d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s21;s22;s23;s23;s24;s25;/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;-3.4743,-.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;-3.0932,-2.5132,0;-2.5918,-3.0118,0;2.8483,.7865,0;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	CHEMBL5199794
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199794.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199794.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199794.sdf