CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191104_p7 (2533388)

Formula C₂₂H₂₉N₆O₂S

MW 441.57

InChIKey LLTKPGNALFRHCU-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 153.99131

PM7_Total_Energy_ev -4970.89759

PM7_Electronic_Energy_ev -46549.99162

PM7_Dipole_Debye 19.79929

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.478

PM7_LUMO_Energy_ev -4.046

PM7_COSMO_Area_square_ang 428.82

PM7_COSMO_Volue_cubic_ang 523.11

PM7_Electron_Affinity_ev 4.046

PM7_Ionization_Energy_ev 10.478

PM7_Energy_Gap_ev 6.432

PM7_Global_Hardness_ev 3.216

PM7_Global_Softness_ev 0.31094527363184077

PM7_Chemical_Potential_ev -7.262

PM7_Electronigativity_ev 7.262

PM7_Back_Donation_Energy_ev -0.804

PM7_Electrophilicity_ev 8.199105099502487

OPENEYE_Name ~{N}2-[3-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]-~{N}4-propyl-quinazoline-2,4-diamine

SMILES c1ccc2c(c1)c(nc(n2)Nc3cccc(c3)S(=O)(=O)N4CC[NH+](CC4)C)NCCC

Canonical_SMILES CCCNc1nc(Nc2cccc(c2)S(=O)(=O)N2CC[NH+](CC2)C)nc2c1cccc2

InChI 1/C22H28N6O2S/c1-3-11-23-21-19-9-4-5-10-20(19)25-22(26-21)24-17-7-6-8-18(16-17)31(29,30)28-14-12-27(2)13-15-28/h4-10,16H,3,11-15H2,1-2H3,(H2,23,24,25,26)/p+1/fC22H29N6O2S/h23-24,27H/q+1

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

AuxInfo 1/1/N:19,20,21,1,2,3,6,7,4,5,22,15,16,17,18,8,11,12,9,10,13,14,28,27,23,24,25,26,29,30,31/E:(12,13)(14,15)(29,30)/F:m/E:m/CRV:31.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d4;d5s9;s6d8;d7s8;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;6.0713,-.4951,0;.8679,-.4977,0;.8679,1.5135,0;5.2073,.0084,0;6.9424,.0065,0;6.0767,1.51,0;1.7371,0,0;1.7358,1.0056,0;5.2056,1.0084,0;6.9495,1.0116,0;2.6038,-.4989,0;3.4735,1.0079,0;9.5521,3.5112,0;10.4178,2.0078,0;8.6811,3.0096,0;9.5468,1.5063,0;5.2017,-2.9991,0;11.022,4.6577,0;4.3357,-2.499,0;3.4697,-1.999,0;2.6012,1.5123,0;3.4748,.0023,0;10.4247,3.0128,0;8.6827,2.0097,0;4.3394,1.5082,0;2.6037,-1.4989,0;7.3171,2.3772,0;8.3151,.644,0;7.8161,1.5106,0;-.4326,-.2506,0;-.4337,1.2543,0;6.07,-.9951,0;.8677,-.9977,0;.8679,2.0135,0;4.774,-.2411,0;7.3744,-.2453,0;6.0757,2.01,0;9.2304,3.894,0;9.8724,3.8951,0;10.9106,2.0922,0;10.5873,1.5375,0;8.1887,2.9225,0;8.5102,3.4795,0;9.8674,1.1226,0;9.2242,1.1242,0;5.4517,-2.5661,0;4.9517,-3.4321,0;5.6347,-3.2491,0;10.552,4.8283,0;11.492,4.4871,0;11.1926,5.1277,0;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;10.9169,2.9244,0;

Duplicates CHEMBL5191104_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191104_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191104_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191104_p7.sdf

Formula	C₂₂H₂₉N₆O₂S
MW	441.57
InChIKey	LLTKPGNALFRHCU-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	153.99131
PM7_Total_Energy_ev	-4970.89759
PM7_Electronic_Energy_ev	-46549.99162
PM7_Dipole_Debye	19.79929
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.478
PM7_LUMO_Energy_ev	-4.046
PM7_COSMO_Area_square_ang	428.82
PM7_COSMO_Volue_cubic_ang	523.11
PM7_Electron_Affinity_ev	4.046
PM7_Ionization_Energy_ev	10.478
PM7_Energy_Gap_ev	6.432
PM7_Global_Hardness_ev	3.216
PM7_Global_Softness_ev	0.31094527363184077
PM7_Chemical_Potential_ev	-7.262
PM7_Electronigativity_ev	7.262
PM7_Back_Donation_Energy_ev	-0.804
PM7_Electrophilicity_ev	8.199105099502487
OPENEYE_Name	~{N}2-[3-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]-~{N}4-propyl-quinazoline-2,4-diamine
SMILES	c1ccc2c(c1)c(nc(n2)Nc3cccc(c3)S(=O)(=O)N4CC[NH+](CC4)C)NCCC
Canonical_SMILES	CCCNc1nc(Nc2cccc(c2)S(=O)(=O)N2CC[NH+](CC2)C)nc2c1cccc2
InChI	1/C22H28N6O2S/c1-3-11-23-21-19-9-4-5-10-20(19)25-22(26-21)24-17-7-6-8-18(16-17)31(29,30)28-14-12-27(2)13-15-28/h4-10,16H,3,11-15H2,1-2H3,(H2,23,24,25,26)/p+1/fC22H29N6O2S/h23-24,27H/q+1
InChI_3D	1S/C22H28N6O2S/c1-3-11-23-21-19-9-4-5-10-20(19)25-22(26-21)24-17-7-6-8-18(16-17)31(29,30)28-14-12-27(2)13-15-28/h4-10,16H,3,11-15H2,1-2H3,(H2,23,24,25,26)/p+1
AuxInfo	1/1/N:19,20,21,1,2,3,6,7,4,5,22,15,16,17,18,8,11,12,9,10,13,14,28,27,23,24,25,26,29,30,31/E:(12,13)(14,15)(29,30)/F:m/E:m/CRV:31.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d4;d5s9;s6d8;d7s8;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;6.0713,-.4951,0;.8679,-.4977,0;.8679,1.5135,0;5.2073,.0084,0;6.9424,.0065,0;6.0767,1.51,0;1.7371,0,0;1.7358,1.0056,0;5.2056,1.0084,0;6.9495,1.0116,0;2.6038,-.4989,0;3.4735,1.0079,0;9.5521,3.5112,0;10.4178,2.0078,0;8.6811,3.0096,0;9.5468,1.5063,0;5.2017,-2.9991,0;11.022,4.6577,0;4.3357,-2.499,0;3.4697,-1.999,0;2.6012,1.5123,0;3.4748,.0023,0;10.4247,3.0128,0;8.6827,2.0097,0;4.3394,1.5082,0;2.6037,-1.4989,0;7.3171,2.3772,0;8.3151,.644,0;7.8161,1.5106,0;-.4326,-.2506,0;-.4337,1.2543,0;6.07,-.9951,0;.8677,-.9977,0;.8679,2.0135,0;4.774,-.2411,0;7.3744,-.2453,0;6.0757,2.01,0;9.2304,3.894,0;9.8724,3.8951,0;10.9106,2.0922,0;10.5873,1.5375,0;8.1887,2.9225,0;8.5102,3.4795,0;9.8674,1.1226,0;9.2242,1.1242,0;5.4517,-2.5661,0;4.9517,-3.4321,0;5.6347,-3.2491,0;10.552,4.8283,0;11.492,4.4871,0;11.1926,5.1277,0;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;10.9169,2.9244,0;
Duplicates	CHEMBL5191104_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191104_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191104_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191104_p7.sdf