CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195499_p7 (2538225)

Formula C₂₄H₂₇N₆O₂S₂

MW 495.64

InChIKey LJAKYXONRWOPSL-LKZYRDCANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 2

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 2.73

logP 5.2999

PSA 128.28

MR 145.544

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 201.37535

PM7_Total_Energy_ev -5365.32607

PM7_Electronic_Energy_ev -51769.37611

PM7_Dipole_Debye 24.987

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.282

PM7_LUMO_Energy_ev -4.074

PM7_COSMO_Area_square_ang 452.62

PM7_COSMO_Volue_cubic_ang 567.66

PM7_Electron_Affinity_ev 4.074

PM7_Ionization_Energy_ev 10.282

PM7_Energy_Gap_ev 6.208

PM7_Global_Hardness_ev 3.104

PM7_Global_Softness_ev 0.32216494845360827

PM7_Chemical_Potential_ev -7.178

PM7_Electronigativity_ev 7.178

PM7_Back_Donation_Energy_ev -0.776

PM7_Electrophilicity_ev 8.2995625

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

SMILES c1ccc2c(c1)c(nc(n2)Nc3cccc(c3)S(=O)(=O)N4CC[NH+](CC4)C)NCc5cccs5

Canonical_SMILES C[NH+]1CCN(CC1)S(=O)(=O)c1cccc(c1)Nc1nc(NCc2cccs2)c2c(n1)cccc2

InChI 1/C24H26N6O2S2/c1-29-11-13-30(14-12-29)34(31,32)20-8-4-6-18(16-20)26-24-27-22-10-3-2-9-21(22)23(28-24)25-17-19-7-5-15-33-19/h2-10,15-16H,11-14,17H2,1H3,(H2,25,26,27,28)/p+1/fC24H27N6O2S2/h25-26,29H/q+1

InChI_3D 1S/C24H26N6O2S2/c1-29-11-13-30(14-12-29)34(31,32)20-8-4-6-18(16-20)26-24-27-22-10-3-2-9-21(22)23(28-24)25-17-19-7-5-15-33-19/h2-10,15-16H,11-14,17H2,1H3,(H2,25,26,27,28)/p+1

AuxInfo 1/1/N:23,1,2,3,4,7,9,8,5,6,19,20,21,22,11,10,24,14,16,15,12,13,17,18,30,29,25,26,27,28,31,32,33,34/E:(11,12)(13,14)(31,32)/F:m/E:m/CRV:34.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s3;s4;;d4;d5;d6s12;s7d10;d8s10;d9;s12;;;;s19;s20;;s16;s13d18;d17s18;s19s20s23;s21s22;s14s18;s17s24;;;s11s16;s15s28d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s29;s30;s27;/rC:;0,1.0056,0;6.0713,-.4951,0;5.4206,-3.7047,0;.8679,-.4977,0;.8679,1.5135,0;5.2073,.0084,0;6.9424,.0065,0;4.4413,-3.495,0;6.0767,1.51,0;5.9196,-2.8381,0;1.7371,0,0;1.7358,1.0056,0;5.2056,1.0084,0;6.9495,1.0116,0;4.3357,-2.499,0;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;11.022,4.6577,0;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;5.2539,-2.0914,0;7.8161,1.5106,0;-.4326,-.2506,0;-.4337,1.2543,0;6.07,-.9951,0;5.6239,-4.1615,0;.8677,-.9977,0;.8679,2.0135,0;4.774,-.2411,0;7.3744,-.2453,0;4.0697,-3.8295,0;6.0757,2.01,0;6.417,-2.7868,0;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;10.552,4.8283,0;11.492,4.4871,0;11.1926,5.1277,0;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 CHEMBL5195499_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195499_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195499_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195499_p7.sdf

Formula	C₂₄H₂₇N₆O₂S₂
MW	495.64
InChIKey	LJAKYXONRWOPSL-LKZYRDCANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	2
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	2.73
logP	5.2999
PSA	128.28
MR	145.544
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	201.37535
PM7_Total_Energy_ev	-5365.32607
PM7_Electronic_Energy_ev	-51769.37611
PM7_Dipole_Debye	24.987
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.282
PM7_LUMO_Energy_ev	-4.074
PM7_COSMO_Area_square_ang	452.62
PM7_COSMO_Volue_cubic_ang	567.66
PM7_Electron_Affinity_ev	4.074
PM7_Ionization_Energy_ev	10.282
PM7_Energy_Gap_ev	6.208
PM7_Global_Hardness_ev	3.104
PM7_Global_Softness_ev	0.32216494845360827
PM7_Chemical_Potential_ev	-7.178
PM7_Electronigativity_ev	7.178
PM7_Back_Donation_Energy_ev	-0.776
PM7_Electrophilicity_ev	8.2995625
OPENEYE_Name	~{N}2-[3-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]-~{N}4-(2-thienylmethyl)quinazoline-2,4-diamine
SMILES	c1ccc2c(c1)c(nc(n2)Nc3cccc(c3)S(=O)(=O)N4CC[NH+](CC4)C)NCc5cccs5
Canonical_SMILES	C[NH+]1CCN(CC1)S(=O)(=O)c1cccc(c1)Nc1nc(NCc2cccs2)c2c(n1)cccc2
InChI	1/C24H26N6O2S2/c1-29-11-13-30(14-12-29)34(31,32)20-8-4-6-18(16-20)26-24-27-22-10-3-2-9-21(22)23(28-24)25-17-19-7-5-15-33-19/h2-10,15-16H,11-14,17H2,1H3,(H2,25,26,27,28)/p+1/fC24H27N6O2S2/h25-26,29H/q+1
InChI_3D	1S/C24H26N6O2S2/c1-29-11-13-30(14-12-29)34(31,32)20-8-4-6-18(16-20)26-24-27-22-10-3-2-9-21(22)23(28-24)25-17-19-7-5-15-33-19/h2-10,15-16H,11-14,17H2,1H3,(H2,25,26,27,28)/p+1
AuxInfo	1/1/N:23,1,2,3,4,7,9,8,5,6,19,20,21,22,11,10,24,14,16,15,12,13,17,18,30,29,25,26,27,28,31,32,33,34/E:(11,12)(13,14)(31,32)/F:m/E:m/CRV:34.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s3;s4;;d4;d5;d6s12;s7d10;d8s10;d9;s12;;;;s19;s20;;s16;s13d18;d17s18;s19s20s23;s21s22;s14s18;s17s24;;;s11s16;s15s28d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s29;s30;s27;/rC:;0,1.0056,0;6.0713,-.4951,0;5.4206,-3.7047,0;.8679,-.4977,0;.8679,1.5135,0;5.2073,.0084,0;6.9424,.0065,0;4.4413,-3.495,0;6.0767,1.51,0;5.9196,-2.8381,0;1.7371,0,0;1.7358,1.0056,0;5.2056,1.0084,0;6.9495,1.0116,0;4.3357,-2.499,0;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;11.022,4.6577,0;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;5.2539,-2.0914,0;7.8161,1.5106,0;-.4326,-.2506,0;-.4337,1.2543,0;6.07,-.9951,0;5.6239,-4.1615,0;.8677,-.9977,0;.8679,2.0135,0;4.774,-.2411,0;7.3744,-.2453,0;4.0697,-3.8295,0;6.0757,2.01,0;6.417,-2.7868,0;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;10.552,4.8283,0;11.492,4.4871,0;11.1926,5.1277,0;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	CHEMBL5195499_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195499_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195499_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195499_p7.sdf