CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187444_t0 (2529361)

Formula C₂₂H₂₂N₆O₂S

MW 434.52

InChIKey WXSDDKNMDJWUGG-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.73

logP 3.4107

PSA 133.49

MR 124.426

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.17659

PM7_Total_Energy_ev -4881.09459

PM7_Electronic_Energy_ev -41729.94094

PM7_Dipole_Debye 3.42753

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.334

PM7_LUMO_Energy_ev -1.042

PM7_COSMO_Area_square_ang 429.68

PM7_COSMO_Volue_cubic_ang 504.82

PM7_Electron_Affinity_ev 1.042

PM7_Ionization_Energy_ev 8.334

PM7_Energy_Gap_ev 7.292

PM7_Global_Hardness_ev 3.646

PM7_Global_Softness_ev 0.27427317608337903

PM7_Chemical_Potential_ev -4.688

PM7_Electronigativity_ev 4.688

PM7_Back_Donation_Energy_ev -0.9115

PM7_Electrophilicity_ev 3.013897970378497

OPENEYE_Name 3-[(2~{E})-2-[[5-(3-hydroxypropylsulfanyl)-3-methyl-1-phenyl-pyrazol-4-yl]methylene]hydrazino]-1~{H}-quinoxalin-2-one

SMILES c1ccc(cc1)n2c(c(c(n2)C)C=NNc3c(=O)[nH]c4ccccc4n3)SCCCO

Canonical_SMILES OCCCSc1c(/C=N/Nc2nc3ccccc3[nH]c2=O)c(nn1c1ccccc1)C

InChI 1/C22H22N6O2S/c1-15-17(14-23-26-20-21(30)25-19-11-6-5-10-18(19)24-20)22(31-13-7-12-29)28(27-15)16-8-3-2-4-9-16/h2-6,8-11,14,29H,7,12-13H2,1H3,(H,24,26)(H,25,30)/f/h25-26H

InChI_3D 1S/C22H22N6O2S/c1-15-17(14-23-26-20-21(30)25-19-11-6-5-10-18(19)24-20)22(31-13-7-12-29)28(27-15)16-8-3-2-4-9-16/h2-6,8-11,14,29H,7,12-13H2,1H3,(H,24,26)(H,25,30)/b23-14+

AuxInfo 1/1/N:19,1,3,4,2,5,20,7,8,6,9,21,22,18,14,12,10,11,13,16,17,15,25,24,27,28,23,26,30,29,31/E:(3,4)(8,9)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;d9s11;s10;d10;;s16;s10;s14;;s20;s20;d14;s11d16;w18;s12s15s23;s13s17;s16s25;d17;s21;s15s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s27;s28;s30;/rC:7.4767,-6.9762,0;;7.8861,-6.0638,0;6.4825,-7.0836,0;0,1.0057,0;.8679,-.4978,0;7.2953,-5.2506,0;5.8917,-6.2703,0;.8679,1.5135,0;5.2065,-2.998,0;1.7371,0,0;6.2951,-5.3497,0;1.7358,1.0057,0;4.3982,-3.5867,0;6.0159,-3.5878,0;3.4748,.0022,0;3.4735,1.0079,0;5.2066,-1.998,0;3.4478,-3.2759,0;7.3833,-1.3228,0;7.5914,-.3447,0;7.1751,-2.3009,0;4.7027,-4.5396,0;2.6038,-.4989,0;4.3406,-1.4979,0;5.7073,-4.5407,0;2.6012,1.5124,0;4.3408,-.4979,0;4.3394,1.5081,0;7.7995,.6334,0;6.967,-3.279,0;7.7706,-7.3807,0;-.4327,-.2506,0;8.3835,-6.0123,0;6.2798,-7.5406,0;-.4337,1.2544,0;.8677,-.9978,0;7.5001,-4.7944,0;5.3946,-6.3241,0;.8679,2.0135,0;5.6397,-1.7481,0;3.6031,-2.8007,0;3.2924,-3.7512,0;2.9725,-3.1206,0;7.8723,-1.4269,0;6.8942,-1.2188,0;7.1024,-.2407,0;8.0805,-.4488,0;7.6642,-2.405,0;6.6861,-2.1969,0;2.5999,2.0124,0;4.7738,-.248,0;7.428,.968,0;

Duplicates CHEMBL5187444_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187444_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187444_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187444_t0.sdf

Formula	C₂₂H₂₂N₆O₂S
MW	434.52
InChIKey	WXSDDKNMDJWUGG-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.73
logP	3.4107
PSA	133.49
MR	124.426
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.17659
PM7_Total_Energy_ev	-4881.09459
PM7_Electronic_Energy_ev	-41729.94094
PM7_Dipole_Debye	3.42753
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.334
PM7_LUMO_Energy_ev	-1.042
PM7_COSMO_Area_square_ang	429.68
PM7_COSMO_Volue_cubic_ang	504.82
PM7_Electron_Affinity_ev	1.042
PM7_Ionization_Energy_ev	8.334
PM7_Energy_Gap_ev	7.292
PM7_Global_Hardness_ev	3.646
PM7_Global_Softness_ev	0.27427317608337903
PM7_Chemical_Potential_ev	-4.688
PM7_Electronigativity_ev	4.688
PM7_Back_Donation_Energy_ev	-0.9115
PM7_Electrophilicity_ev	3.013897970378497
OPENEYE_Name	3-[(2~{E})-2-[[5-(3-hydroxypropylsulfanyl)-3-methyl-1-phenyl-pyrazol-4-yl]methylene]hydrazino]-1~{H}-quinoxalin-2-one
SMILES	c1ccc(cc1)n2c(c(c(n2)C)C=NNc3c(=O)[nH]c4ccccc4n3)SCCCO
Canonical_SMILES	OCCCSc1c(/C=N/Nc2nc3ccccc3[nH]c2=O)c(nn1c1ccccc1)C
InChI	1/C22H22N6O2S/c1-15-17(14-23-26-20-21(30)25-19-11-6-5-10-18(19)24-20)22(31-13-7-12-29)28(27-15)16-8-3-2-4-9-16/h2-6,8-11,14,29H,7,12-13H2,1H3,(H,24,26)(H,25,30)/f/h25-26H
InChI_3D	1S/C22H22N6O2S/c1-15-17(14-23-26-20-21(30)25-19-11-6-5-10-18(19)24-20)22(31-13-7-12-29)28(27-15)16-8-3-2-4-9-16/h2-6,8-11,14,29H,7,12-13H2,1H3,(H,24,26)(H,25,30)/b23-14+
AuxInfo	1/1/N:19,1,3,4,2,5,20,7,8,6,9,21,22,18,14,12,10,11,13,16,17,15,25,24,27,28,23,26,30,29,31/E:(3,4)(8,9)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;d9s11;s10;d10;;s16;s10;s14;;s20;s20;d14;s11d16;w18;s12s15s23;s13s17;s16s25;d17;s21;s15s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s27;s28;s30;/rC:7.4767,-6.9762,0;;7.8861,-6.0638,0;6.4825,-7.0836,0;0,1.0057,0;.8679,-.4978,0;7.2953,-5.2506,0;5.8917,-6.2703,0;.8679,1.5135,0;5.2065,-2.998,0;1.7371,0,0;6.2951,-5.3497,0;1.7358,1.0057,0;4.3982,-3.5867,0;6.0159,-3.5878,0;3.4748,.0022,0;3.4735,1.0079,0;5.2066,-1.998,0;3.4478,-3.2759,0;7.3833,-1.3228,0;7.5914,-.3447,0;7.1751,-2.3009,0;4.7027,-4.5396,0;2.6038,-.4989,0;4.3406,-1.4979,0;5.7073,-4.5407,0;2.6012,1.5124,0;4.3408,-.4979,0;4.3394,1.5081,0;7.7995,.6334,0;6.967,-3.279,0;7.7706,-7.3807,0;-.4327,-.2506,0;8.3835,-6.0123,0;6.2798,-7.5406,0;-.4337,1.2544,0;.8677,-.9978,0;7.5001,-4.7944,0;5.3946,-6.3241,0;.8679,2.0135,0;5.6397,-1.7481,0;3.6031,-2.8007,0;3.2924,-3.7512,0;2.9725,-3.1206,0;7.8723,-1.4269,0;6.8942,-1.2188,0;7.1024,-.2407,0;8.0805,-.4488,0;7.6642,-2.405,0;6.6861,-2.1969,0;2.5999,2.0124,0;4.7738,-.248,0;7.428,.968,0;
Duplicates	CHEMBL5187444_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187444_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187444_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187444_t0.sdf