CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189234 (2531296)

Formula C₂₁H₂₆N₄S

MW 366.52

InChIKey JXWLTMLLIMFMFQ-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.7

logP 5.869

PSA 76

MR 112.638

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.05949

PM7_Total_Energy_ev -3851.97264

PM7_Electronic_Energy_ev -31374.37386

PM7_Dipole_Debye 7.12345

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.353

PM7_LUMO_Energy_ev -1.051

PM7_COSMO_Area_square_ang 418.6

PM7_COSMO_Volue_cubic_ang 459.71

PM7_Electron_Affinity_ev 1.051

PM7_Ionization_Energy_ev 8.353

PM7_Energy_Gap_ev 7.302

PM7_Global_Hardness_ev 3.651

PM7_Global_Softness_ev 0.27389756231169543

PM7_Chemical_Potential_ev -4.702

PM7_Electronigativity_ev 4.702

PM7_Back_Donation_Energy_ev -0.91275

PM7_Electrophilicity_ev 3.0277737606135307

OPENEYE_Name ~{N}-butyl-2-butylsulfanyl-7-(3-pyridyl)quinazolin-4-amine

SMILES c1cc(cnc1)c2ccc3c(c2)nc(nc3NCCCC)SCCCC

Canonical_SMILES CCCCNc1nc(SCCCC)nc2c1ccc(c2)c1cccnc1

InChI 1/C21H26N4S/c1-3-5-12-23-20-18-10-9-16(17-8-7-11-22-15-17)14-19(18)24-21(25-20)26-13-6-4-2/h7-11,14-15H,3-6,12-13H2,1-2H3,(H,23,24,25)/f/h23H

InChI_3D 1S/C21H26N4S/c1-3-5-12-23-20-18-10-9-16(17-8-7-11-22-15-17)14-19(18)24-21(25-20)26-13-6-4-2/h7-11,14-15H,3-6,12-13H2,1-2H3,(H,23,24,25)

AuxInfo 1/1/N:14,15,16,17,18,19,1,3,4,2,6,20,21,5,7,9,10,8,11,12,13,22,25,23,24,26/F:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNNSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;;s2;s4d5;s3d7s9;s5d8;s8;;;;s14;s15;s16;s17;s18;s19;d6s7;s11d13;d12s13;s12s20;s13s21;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s25;/rC:-2.6025,1.4954,0;.8679,-.4977,0;-1.7328,1.0018,0;;.8679,1.5135,0;-2.6069,2.5006,0;-.8719,2.5082,0;1.7371,0,0;0,1.0056,0;-.8675,1.5031,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;6.0677,-3.4992,0;4.3381,5.5082,0;5.2017,-2.9991,0;4.3384,4.5082,0;4.3357,-2.499,0;4.3387,3.5082,0;3.4697,-1.999,0;4.3391,2.5082,0;-1.7416,3.0121,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;4.3394,1.5082,0;-3.034,1.2429,0;.8677,-.9977,0;-1.7306,.5018,0;-.4326,-.2506,0;.8679,2.0135,0;-3.0417,2.7475,0;-.4392,2.7589,0;6.3177,-3.0662,0;5.8176,-3.9322,0;6.5007,-3.7492,0;3.8381,5.508,0;4.8381,5.5083,0;4.338,6.0082,0;4.9517,-3.4321,0;5.4517,-2.5661,0;4.8384,4.5083,0;3.8384,4.508,0;4.0857,-2.932,0;4.5857,-2.066,0;4.8387,3.5083,0;3.8387,3.508,0;3.2197,-2.432,0;3.7197,-1.566,0;4.8391,2.5083,0;3.8391,2.508,0;2.1707,-1.7489,0;

Duplicates CHEMBL5189234

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189234.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189234.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189234.sdf

Formula	C₂₁H₂₆N₄S
MW	366.52
InChIKey	JXWLTMLLIMFMFQ-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.7
logP	5.869
PSA	76
MR	112.638
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.05949
PM7_Total_Energy_ev	-3851.97264
PM7_Electronic_Energy_ev	-31374.37386
PM7_Dipole_Debye	7.12345
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.353
PM7_LUMO_Energy_ev	-1.051
PM7_COSMO_Area_square_ang	418.6
PM7_COSMO_Volue_cubic_ang	459.71
PM7_Electron_Affinity_ev	1.051
PM7_Ionization_Energy_ev	8.353
PM7_Energy_Gap_ev	7.302
PM7_Global_Hardness_ev	3.651
PM7_Global_Softness_ev	0.27389756231169543
PM7_Chemical_Potential_ev	-4.702
PM7_Electronigativity_ev	4.702
PM7_Back_Donation_Energy_ev	-0.91275
PM7_Electrophilicity_ev	3.0277737606135307
OPENEYE_Name	~{N}-butyl-2-butylsulfanyl-7-(3-pyridyl)quinazolin-4-amine
SMILES	c1cc(cnc1)c2ccc3c(c2)nc(nc3NCCCC)SCCCC
Canonical_SMILES	CCCCNc1nc(SCCCC)nc2c1ccc(c2)c1cccnc1
InChI	1/C21H26N4S/c1-3-5-12-23-20-18-10-9-16(17-8-7-11-22-15-17)14-19(18)24-21(25-20)26-13-6-4-2/h7-11,14-15H,3-6,12-13H2,1-2H3,(H,23,24,25)/f/h23H
InChI_3D	1S/C21H26N4S/c1-3-5-12-23-20-18-10-9-16(17-8-7-11-22-15-17)14-19(18)24-21(25-20)26-13-6-4-2/h7-11,14-15H,3-6,12-13H2,1-2H3,(H,23,24,25)
AuxInfo	1/1/N:14,15,16,17,18,19,1,3,4,2,6,20,21,5,7,9,10,8,11,12,13,22,25,23,24,26/F:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNNSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;;s2;s4d5;s3d7s9;s5d8;s8;;;;s14;s15;s16;s17;s18;s19;d6s7;s11d13;d12s13;s12s20;s13s21;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s25;/rC:-2.6025,1.4954,0;.8679,-.4977,0;-1.7328,1.0018,0;;.8679,1.5135,0;-2.6069,2.5006,0;-.8719,2.5082,0;1.7371,0,0;0,1.0056,0;-.8675,1.5031,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;6.0677,-3.4992,0;4.3381,5.5082,0;5.2017,-2.9991,0;4.3384,4.5082,0;4.3357,-2.499,0;4.3387,3.5082,0;3.4697,-1.999,0;4.3391,2.5082,0;-1.7416,3.0121,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;4.3394,1.5082,0;-3.034,1.2429,0;.8677,-.9977,0;-1.7306,.5018,0;-.4326,-.2506,0;.8679,2.0135,0;-3.0417,2.7475,0;-.4392,2.7589,0;6.3177,-3.0662,0;5.8176,-3.9322,0;6.5007,-3.7492,0;3.8381,5.508,0;4.8381,5.5083,0;4.338,6.0082,0;4.9517,-3.4321,0;5.4517,-2.5661,0;4.8384,4.5083,0;3.8384,4.508,0;4.0857,-2.932,0;4.5857,-2.066,0;4.8387,3.5083,0;3.8387,3.508,0;3.2197,-2.432,0;3.7197,-1.566,0;4.8391,2.5083,0;3.8391,2.508,0;2.1707,-1.7489,0;
Duplicates	CHEMBL5189234
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189234.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189234.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189234.sdf