CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196773 (2539599)

Formula C₂₆H₂₃N₅O₂S

MW 469.56

InChIKey AOZHVMLGXNKLRR-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.12

logP 5.6253

PSA 116.63

MR 138.103

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.71864

PM7_Total_Energy_ev -5201.38162

PM7_Electronic_Energy_ev -43741.5441

PM7_Dipole_Debye 3.5456

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.656

PM7_LUMO_Energy_ev -1.814

PM7_COSMO_Area_square_ang 484.76

PM7_COSMO_Volue_cubic_ang 538.95

PM7_Electron_Affinity_ev 1.814

PM7_Ionization_Energy_ev 8.656

PM7_Energy_Gap_ev 6.842

PM7_Global_Hardness_ev 3.421

PM7_Global_Softness_ev 0.29231218941829873

PM7_Chemical_Potential_ev -5.235

PM7_Electronigativity_ev 5.235

PM7_Back_Donation_Energy_ev -0.85525

PM7_Electrophilicity_ev 4.005440660625548

OPENEYE_Name 2-(2,5-dimethylanilino)-~{N}-(3-ethylphenyl)-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxamide

SMILES c1cc(cc(c1)NC(=O)c2ccc3c(c2)nc4n(c3=O)nc(s4)Nc5cc(ccc5C)C)CC

Canonical_SMILES CCc1cccc(c1)NC(=O)c1ccc2c(c1)nc1n(c2=O)nc(s1)Nc1cc(C)ccc1C

InChI 1/C26H23N5O2S/c1-4-17-6-5-7-19(13-17)27-23(32)18-10-11-20-22(14-18)29-26-31(24(20)33)30-25(34-26)28-21-12-15(2)8-9-16(21)3/h5-14H,4H2,1-3H3,(H,27,32)(H,28,30)/f/h27-28H

InChI_3D 1S/C26H23N5O2S/c1-4-17-6-5-7-19(13-17)27-23(32)18-10-11-20-22(14-18)29-26-31(24(20)33)30-25(34-26)28-21-12-15(2)8-9-16(21)3/h5-14H,4H2,1-3H3,(H,27,32)(H,28,30)

AuxInfo 1/1/N:25,23,24,26,1,4,7,5,6,3,2,9,10,8,13,15,14,12,17,11,18,16,22,19,21,20,31,30,27,28,29,33,32,34/F:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;d5;s1;;;;s2;s3d8;s5d9;s4d10;s6;s8d11;d7s10;s9d15;s11;;;s12;s13;s15;;s14s25;s16d20;d21;s19s20s28;s18s21;s17s22;d19;d22;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s30;s31;/rC:-3.4642,3.0264,0;.8671,-.5065,0;;-4.3301,2.5261,0;7.5353,3.0942,0;8.0372,2.2292,0;-2.595,2.5215,0;.8772,1.5129,0;6.032,2.2276,0;-3.4664,1.0213,0;1.744,-.0048,0;.0051,1.0096,0;6.5353,3.0978,0;-4.3356,1.5261,0;7.534,1.359,0;1.7499,1.0008,0;-2.5917,1.5164,0;6.5288,1.3538,0;2.6071,-.5099,0;3.4876,.9907,0;5.0282,.4889,0;-.8596,1.5119,0;5.6636,4.6152,0;8.0359,.4941,0;-6.7227,.1608,0;-5.8547,.6573,0;2.6189,1.5014,0;4.4389,-.3208,0;3.4868,-.0107,0;6.0282,.4882,0;-1.7269,1.0141,0;2.6004,-1.5099,0;-.857,2.5119,0;4.4402,1.2993,0;-3.4636,3.5264,0;.8649,-1.0065,0;-.4343,-.2478,0;-4.7624,2.7773,0;7.7856,3.527,0;8.5372,2.2295,0;-2.162,2.7717,0;.879,2.0129,0;5.532,2.2295,0;-3.4692,.5213,0;5.23,4.3662,0;6.0971,4.8643,0;5.4145,5.0488,0;8.4683,.7451,0;7.6034,.2432,0;8.2868,.0617,0;-6.4745,-.2732,0;-6.971,.5948,0;-7.1568,-.0874,0;-5.6065,.2233,0;-6.1029,1.0913,0;6.2779,.055,0;-1.7283,.5141,0;

Duplicates CHEMBL5196773

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196773.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196773.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196773.sdf

Formula	C₂₆H₂₃N₅O₂S
MW	469.56
InChIKey	AOZHVMLGXNKLRR-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.12
logP	5.6253
PSA	116.63
MR	138.103
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.71864
PM7_Total_Energy_ev	-5201.38162
PM7_Electronic_Energy_ev	-43741.5441
PM7_Dipole_Debye	3.5456
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.656
PM7_LUMO_Energy_ev	-1.814
PM7_COSMO_Area_square_ang	484.76
PM7_COSMO_Volue_cubic_ang	538.95
PM7_Electron_Affinity_ev	1.814
PM7_Ionization_Energy_ev	8.656
PM7_Energy_Gap_ev	6.842
PM7_Global_Hardness_ev	3.421
PM7_Global_Softness_ev	0.29231218941829873
PM7_Chemical_Potential_ev	-5.235
PM7_Electronigativity_ev	5.235
PM7_Back_Donation_Energy_ev	-0.85525
PM7_Electrophilicity_ev	4.005440660625548
OPENEYE_Name	2-(2,5-dimethylanilino)-~{N}-(3-ethylphenyl)-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxamide
SMILES	c1cc(cc(c1)NC(=O)c2ccc3c(c2)nc4n(c3=O)nc(s4)Nc5cc(ccc5C)C)CC
Canonical_SMILES	CCc1cccc(c1)NC(=O)c1ccc2c(c1)nc1n(c2=O)nc(s1)Nc1cc(C)ccc1C
InChI	1/C26H23N5O2S/c1-4-17-6-5-7-19(13-17)27-23(32)18-10-11-20-22(14-18)29-26-31(24(20)33)30-25(34-26)28-21-12-15(2)8-9-16(21)3/h5-14H,4H2,1-3H3,(H,27,32)(H,28,30)/f/h27-28H
InChI_3D	1S/C26H23N5O2S/c1-4-17-6-5-7-19(13-17)27-23(32)18-10-11-20-22(14-18)29-26-31(24(20)33)30-25(34-26)28-21-12-15(2)8-9-16(21)3/h5-14H,4H2,1-3H3,(H,27,32)(H,28,30)
AuxInfo	1/1/N:25,23,24,26,1,4,7,5,6,3,2,9,10,8,13,15,14,12,17,11,18,16,22,19,21,20,31,30,27,28,29,33,32,34/F:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;d5;s1;;;;s2;s3d8;s5d9;s4d10;s6;s8d11;d7s10;s9d15;s11;;;s12;s13;s15;;s14s25;s16d20;d21;s19s20s28;s18s21;s17s22;d19;d22;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s30;s31;/rC:-3.4642,3.0264,0;.8671,-.5065,0;;-4.3301,2.5261,0;7.5353,3.0942,0;8.0372,2.2292,0;-2.595,2.5215,0;.8772,1.5129,0;6.032,2.2276,0;-3.4664,1.0213,0;1.744,-.0048,0;.0051,1.0096,0;6.5353,3.0978,0;-4.3356,1.5261,0;7.534,1.359,0;1.7499,1.0008,0;-2.5917,1.5164,0;6.5288,1.3538,0;2.6071,-.5099,0;3.4876,.9907,0;5.0282,.4889,0;-.8596,1.5119,0;5.6636,4.6152,0;8.0359,.4941,0;-6.7227,.1608,0;-5.8547,.6573,0;2.6189,1.5014,0;4.4389,-.3208,0;3.4868,-.0107,0;6.0282,.4882,0;-1.7269,1.0141,0;2.6004,-1.5099,0;-.857,2.5119,0;4.4402,1.2993,0;-3.4636,3.5264,0;.8649,-1.0065,0;-.4343,-.2478,0;-4.7624,2.7773,0;7.7856,3.527,0;8.5372,2.2295,0;-2.162,2.7717,0;.879,2.0129,0;5.532,2.2295,0;-3.4692,.5213,0;5.23,4.3662,0;6.0971,4.8643,0;5.4145,5.0488,0;8.4683,.7451,0;7.6034,.2432,0;8.2868,.0617,0;-6.4745,-.2732,0;-6.971,.5948,0;-7.1568,-.0874,0;-5.6065,.2233,0;-6.1029,1.0913,0;6.2779,.055,0;-1.7283,.5141,0;
Duplicates	CHEMBL5196773
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196773.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196773.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196773.sdf