CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194783_p7 (2537421)

Formula C₂₂H₂₉N₆O₂S

MW 441.57

InChIKey AEYYUVYSMXDKHY-AEBOCQFFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.29

logP 4.4482

PSA 100.04

MR 132.794

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 155.00217

PM7_Total_Energy_ev -4970.92361

PM7_Electronic_Energy_ev -44892.33992

PM7_Dipole_Debye 23.11827

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.384

PM7_LUMO_Energy_ev -4.053

PM7_COSMO_Area_square_ang 440.13

PM7_COSMO_Volue_cubic_ang 534.63

PM7_Electron_Affinity_ev 4.053

PM7_Ionization_Energy_ev 10.384

PM7_Energy_Gap_ev 6.331

PM7_Global_Hardness_ev 3.1655

PM7_Global_Softness_ev 0.31590586005370397

PM7_Chemical_Potential_ev -7.2185

PM7_Electronigativity_ev 7.2185

PM7_Back_Donation_Energy_ev -0.791375

PM7_Electrophilicity_ev 8.230412612541462

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

SMILES c1ccc2c(c1)c(nc(n2)Nc3ccc(cc3)S(=O)(=O)N4CC[NH+](CC4)C)NCCC

Canonical_SMILES CCCNc1nc(Nc2ccc(cc2)S(=O)(=O)N2CC[NH+](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)/p+1/fC22H29N6O2S/h23-24,27H/q+1

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)/p+1

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:60nCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/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;10.4144,-.9953,0;9.5474,-2.4979,0;9.5438,-.493,0;8.6768,-1.9957,0;5.2017,-2.9991,0;12.1432,-1.6925,0;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;10.5843,-.5251,0;10.9071,-1.0801,0;9.8675,-2.8821,0;9.2254,-2.8804,0;9.2215,-.1107,0;9.8647,-.1096,0;8.5055,-2.4654,0;8.1846,-1.9081,0;5.4517,-2.5661,0;4.9517,-3.4321,0;5.6347,-3.2491,0;12.0553,-1.2003,0;12.2311,-2.1847,0;12.6354,-1.6046,0;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;10.5907,-2.4704,0;

Duplicates CHEMBL5194783_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194783_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194783_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194783_p7.sdf

Formula	C₂₂H₂₉N₆O₂S
MW	441.57
InChIKey	AEYYUVYSMXDKHY-AEBOCQFFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.29
logP	4.4482
PSA	100.04
MR	132.794
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	155.00217
PM7_Total_Energy_ev	-4970.92361
PM7_Electronic_Energy_ev	-44892.33992
PM7_Dipole_Debye	23.11827
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.384
PM7_LUMO_Energy_ev	-4.053
PM7_COSMO_Area_square_ang	440.13
PM7_COSMO_Volue_cubic_ang	534.63
PM7_Electron_Affinity_ev	4.053
PM7_Ionization_Energy_ev	10.384
PM7_Energy_Gap_ev	6.331
PM7_Global_Hardness_ev	3.1655
PM7_Global_Softness_ev	0.31590586005370397
PM7_Chemical_Potential_ev	-7.2185
PM7_Electronigativity_ev	7.2185
PM7_Back_Donation_Energy_ev	-0.791375
PM7_Electrophilicity_ev	8.230412612541462
OPENEYE_Name	~{N}2-[4-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]-~{N}4-propyl-quinazoline-2,4-diamine
SMILES	c1ccc2c(c1)c(nc(n2)Nc3ccc(cc3)S(=O)(=O)N4CC[NH+](CC4)C)NCCC
Canonical_SMILES	CCCNc1nc(Nc2ccc(cc2)S(=O)(=O)N2CC[NH+](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)/p+1/fC22H29N6O2S/h23-24,27H/q+1
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)/p+1
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:60nCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/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;10.4144,-.9953,0;9.5474,-2.4979,0;9.5438,-.493,0;8.6768,-1.9957,0;5.2017,-2.9991,0;12.1432,-1.6925,0;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;10.5843,-.5251,0;10.9071,-1.0801,0;9.8675,-2.8821,0;9.2254,-2.8804,0;9.2215,-.1107,0;9.8647,-.1096,0;8.5055,-2.4654,0;8.1846,-1.9081,0;5.4517,-2.5661,0;4.9517,-3.4321,0;5.6347,-3.2491,0;12.0553,-1.2003,0;12.2311,-2.1847,0;12.6354,-1.6046,0;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;10.5907,-2.4704,0;
Duplicates	CHEMBL5194783_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194783_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194783_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194783_p7.sdf