CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194783_p0 (2537420)

Formula C₂₂H₂₈N₆O₂S

MW 440.56

InChIKey AEYYUVYSMXDKHY-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.29

logP 4.234

PSA 98.84

MR 131.831

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.52309

PM7_Total_Energy_ev -4963.82724

PM7_Electronic_Energy_ev -44397.63361

PM7_Dipole_Debye 7.84151

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.618

PM7_LUMO_Energy_ev -1.056

PM7_COSMO_Area_square_ang 436.77

PM7_COSMO_Volue_cubic_ang 526.51

PM7_Electron_Affinity_ev 1.056

PM7_Ionization_Energy_ev 8.618

PM7_Energy_Gap_ev 7.562

PM7_Global_Hardness_ev 3.781

PM7_Global_Softness_ev 0.2644802962179318

PM7_Chemical_Potential_ev -4.837

PM7_Electronigativity_ev 4.837

PM7_Back_Donation_Energy_ev -0.94525

PM7_Electrophilicity_ev 3.0939657498016397

OPENEYE_Name ~{N}2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-~{N}4-propyl-quinazoline-2,4-diamine

SMILES c1ccc2c(c1)c(nc(n2)Nc3ccc(cc3)S(=O)(=O)N4CCN(CC4)C)NCCC

Canonical_SMILES CCCNc1nc(Nc2ccc(cc2)S(=O)(=O)N2CCN(CC2)C)nc2c1cccc2

InChI 1/C22H28N6O2S/c1-3-12-23-21-19-6-4-5-7-20(19)25-22(26-21)24-17-8-10-18(11-9-17)31(29,30)28-15-13-27(2)14-16-28/h4-11H,3,12-16H2,1-2H3,(H2,23,24,25,26)/f/h23-24H

InChI_3D 1S/C22H28N6O2S/c1-3-12-23-21-19-6-4-5-7-20(19)25-22(26-21)24-17-8-10-18(11-9-17)31(29,30)28-15-13-27(2)14-16-28/h4-11H,3,12-16H2,1-2H3,(H2,23,24,25,26)

AuxInfo 1/1/N:19,20,21,1,2,3,4,5,6,7,8,22,15,16,17,18,11,12,9,10,13,14,28,27,23,24,25,26,29,30,31/E:(8,9)(10,11)(13,14)(15,16)(29,30)/F:m/E:m/CRV:31.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;s9;;;;s15;s16;;;s19;s21;s10d14;d13s14;s15s16s20;s17s18;s11s14;s13s22;;;s12s26d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s27;s28;/rC:;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;6.07,1.5112,0;5.203,.0084,0;6.9407,1.0089,0;6.0736,-.4939,0;1.7371,0,0;1.7358,1.0056,0;5.2056,1.0084,0;6.9469,.0038,0;2.6038,-.4989,0;3.4735,1.0079,0;9.556,-2.5029,0;10.4229,-1.0002,0;8.6854,-2.0006,0;9.5523,-.498,0;5.2017,-2.9991,0;11.2867,-2.5,0;4.3357,-2.499,0;3.4697,-1.999,0;2.6012,1.5123,0;3.4748,.0023,0;10.4205,-2.0002,0;8.6793,-.9957,0;4.3394,1.5082,0;2.6037,-1.4989,0;8.3128,.3702,0;7.3134,-1.3621,0;7.8131,-.4959,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;6.0691,2.0112,0;4.7697,-.2411,0;7.3729,1.2603,0;6.0723,-.9939,0;9.8782,-2.8852,0;9.2351,-2.8863,0;10.5942,-.5305,0;10.9152,-1.0878,0;8.5154,-2.4708,0;8.1926,-1.9158,0;9.2323,-.1138,0;9.8743,-.1155,0;5.4517,-2.5661,0;4.9517,-3.4321,0;5.6347,-3.2491,0;11.5365,-2.0669,0;11.0368,-2.9331,0;11.7198,-2.7498,0;4.0857,-2.932,0;4.5857,-2.066,0;3.2197,-2.432,0;3.7197,-1.566,0;4.3392,2.0082,0;2.1707,-1.7489,0;

Duplicates CHEMBL5194783_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194783_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194783_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194783_p0.sdf

Formula	C₂₂H₂₈N₆O₂S
MW	440.56
InChIKey	AEYYUVYSMXDKHY-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.29
logP	4.234
PSA	98.84
MR	131.831
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.52309
PM7_Total_Energy_ev	-4963.82724
PM7_Electronic_Energy_ev	-44397.63361
PM7_Dipole_Debye	7.84151
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.618
PM7_LUMO_Energy_ev	-1.056
PM7_COSMO_Area_square_ang	436.77
PM7_COSMO_Volue_cubic_ang	526.51
PM7_Electron_Affinity_ev	1.056
PM7_Ionization_Energy_ev	8.618
PM7_Energy_Gap_ev	7.562
PM7_Global_Hardness_ev	3.781
PM7_Global_Softness_ev	0.2644802962179318
PM7_Chemical_Potential_ev	-4.837
PM7_Electronigativity_ev	4.837
PM7_Back_Donation_Energy_ev	-0.94525
PM7_Electrophilicity_ev	3.0939657498016397
OPENEYE_Name	~{N}2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-~{N}4-propyl-quinazoline-2,4-diamine
SMILES	c1ccc2c(c1)c(nc(n2)Nc3ccc(cc3)S(=O)(=O)N4CCN(CC4)C)NCCC
Canonical_SMILES	CCCNc1nc(Nc2ccc(cc2)S(=O)(=O)N2CCN(CC2)C)nc2c1cccc2
InChI	1/C22H28N6O2S/c1-3-12-23-21-19-6-4-5-7-20(19)25-22(26-21)24-17-8-10-18(11-9-17)31(29,30)28-15-13-27(2)14-16-28/h4-11H,3,12-16H2,1-2H3,(H2,23,24,25,26)/f/h23-24H
InChI_3D	1S/C22H28N6O2S/c1-3-12-23-21-19-6-4-5-7-20(19)25-22(26-21)24-17-8-10-18(11-9-17)31(29,30)28-15-13-27(2)14-16-28/h4-11H,3,12-16H2,1-2H3,(H2,23,24,25,26)
AuxInfo	1/1/N:19,20,21,1,2,3,4,5,6,7,8,22,15,16,17,18,11,12,9,10,13,14,28,27,23,24,25,26,29,30,31/E:(8,9)(10,11)(13,14)(15,16)(29,30)/F:m/E:m/CRV:31.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;s9;;;;s15;s16;;;s19;s21;s10d14;d13s14;s15s16s20;s17s18;s11s14;s13s22;;;s12s26d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s27;s28;/rC:;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;6.07,1.5112,0;5.203,.0084,0;6.9407,1.0089,0;6.0736,-.4939,0;1.7371,0,0;1.7358,1.0056,0;5.2056,1.0084,0;6.9469,.0038,0;2.6038,-.4989,0;3.4735,1.0079,0;9.556,-2.5029,0;10.4229,-1.0002,0;8.6854,-2.0006,0;9.5523,-.498,0;5.2017,-2.9991,0;11.2867,-2.5,0;4.3357,-2.499,0;3.4697,-1.999,0;2.6012,1.5123,0;3.4748,.0023,0;10.4205,-2.0002,0;8.6793,-.9957,0;4.3394,1.5082,0;2.6037,-1.4989,0;8.3128,.3702,0;7.3134,-1.3621,0;7.8131,-.4959,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;6.0691,2.0112,0;4.7697,-.2411,0;7.3729,1.2603,0;6.0723,-.9939,0;9.8782,-2.8852,0;9.2351,-2.8863,0;10.5942,-.5305,0;10.9152,-1.0878,0;8.5154,-2.4708,0;8.1926,-1.9158,0;9.2323,-.1138,0;9.8743,-.1155,0;5.4517,-2.5661,0;4.9517,-3.4321,0;5.6347,-3.2491,0;11.5365,-2.0669,0;11.0368,-2.9331,0;11.7198,-2.7498,0;4.0857,-2.932,0;4.5857,-2.066,0;3.2197,-2.432,0;3.7197,-1.566,0;4.3392,2.0082,0;2.1707,-1.7489,0;
Duplicates	CHEMBL5194783_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194783_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194783_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194783_p0.sdf