CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195499_p0 (2538224)

Formula C₂₄H₂₆N₆O₂S₂

MW 494.63

InChIKey LJAKYXONRWOPSL-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 7

Unbranched_Chain 2

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 2.73

logP 5.0857

PSA 127.08

MR 144.581

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.7954

PM7_Total_Energy_ev -5358.2421

PM7_Electronic_Energy_ev -51117.069

PM7_Dipole_Debye 4.46912

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.497

PM7_LUMO_Energy_ev -0.918

PM7_COSMO_Area_square_ang 450

PM7_COSMO_Volue_cubic_ang 560.09

PM7_Electron_Affinity_ev 0.918

PM7_Ionization_Energy_ev 8.497

PM7_Energy_Gap_ev 7.579

PM7_Global_Hardness_ev 3.7895

PM7_Global_Softness_ev 0.2638870563398865

PM7_Chemical_Potential_ev -4.7075

PM7_Electronigativity_ev 4.7075

PM7_Back_Donation_Energy_ev -0.947375

PM7_Electrophilicity_ev 2.923941977833487

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

SMILES c1ccc2c(c1)c(nc(n2)Nc3cccc(c3)S(=O)(=O)N4CCN(CC4)C)NCc5cccs5

Canonical_SMILES CN1CCN(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)/f/h25-26H

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)

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:60nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;10.4264,2.0128,0;9.5607,3.5161,0;9.5553,1.5112,0;8.6897,3.0146,0;11.2913,3.5118,0;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;8.3151,.644,0;7.3171,2.3772,0;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;10.9187,2.1,0;10.5973,1.5429,0;9.2401,3.8998,0;9.8832,3.8982,0;9.877,1.1285,0;9.235,1.1273,0;8.1968,2.9302,0;8.5201,3.485,0;11.0418,3.9451,0;11.5408,3.0785,0;11.7246,3.7613,0;3.2197,-2.432,0;3.7197,-1.566,0;4.3392,2.0082,0;2.1707,-1.7489,0;

Duplicates CHEMBL5195499_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195499_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195499_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195499_p0.sdf

Formula	C₂₄H₂₆N₆O₂S₂
MW	494.63
InChIKey	LJAKYXONRWOPSL-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	7
Unbranched_Chain	2
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	2.73
logP	5.0857
PSA	127.08
MR	144.581
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.7954
PM7_Total_Energy_ev	-5358.2421
PM7_Electronic_Energy_ev	-51117.069
PM7_Dipole_Debye	4.46912
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.497
PM7_LUMO_Energy_ev	-0.918
PM7_COSMO_Area_square_ang	450
PM7_COSMO_Volue_cubic_ang	560.09
PM7_Electron_Affinity_ev	0.918
PM7_Ionization_Energy_ev	8.497
PM7_Energy_Gap_ev	7.579
PM7_Global_Hardness_ev	3.7895
PM7_Global_Softness_ev	0.2638870563398865
PM7_Chemical_Potential_ev	-4.7075
PM7_Electronigativity_ev	4.7075
PM7_Back_Donation_Energy_ev	-0.947375
PM7_Electrophilicity_ev	2.923941977833487
OPENEYE_Name	~{N}2-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-~{N}4-(2-thienylmethyl)quinazoline-2,4-diamine
SMILES	c1ccc2c(c1)c(nc(n2)Nc3cccc(c3)S(=O)(=O)N4CCN(CC4)C)NCc5cccs5
Canonical_SMILES	CN1CCN(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)/f/h25-26H
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)
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:60nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;10.4264,2.0128,0;9.5607,3.5161,0;9.5553,1.5112,0;8.6897,3.0146,0;11.2913,3.5118,0;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;8.3151,.644,0;7.3171,2.3772,0;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;10.9187,2.1,0;10.5973,1.5429,0;9.2401,3.8998,0;9.8832,3.8982,0;9.877,1.1285,0;9.235,1.1273,0;8.1968,2.9302,0;8.5201,3.485,0;11.0418,3.9451,0;11.5408,3.0785,0;11.7246,3.7613,0;3.2197,-2.432,0;3.7197,-1.566,0;4.3392,2.0082,0;2.1707,-1.7489,0;
Duplicates	CHEMBL5195499_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195499_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195499_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195499_p0.sdf