CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187224 (2529122)

Formula C₂₂H₂₇N₃S

MW 365.54

InChIKey KBZWMCAVRBKGLB-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.89

logP 6.474

PSA 63.11

MR 114.843

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.01347

PM7_Total_Energy_ev -3802.24144

PM7_Electronic_Energy_ev -31577.34311

PM7_Dipole_Debye 5.09312

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.255

PM7_LUMO_Energy_ev -0.903

PM7_COSMO_Area_square_ang 421.82

PM7_COSMO_Volue_cubic_ang 464.83

PM7_Electron_Affinity_ev 0.903

PM7_Ionization_Energy_ev 8.255

PM7_Energy_Gap_ev 7.352

PM7_Global_Hardness_ev 3.676

PM7_Global_Softness_ev 0.2720348204570185

PM7_Chemical_Potential_ev -4.579

PM7_Electronigativity_ev 4.579

PM7_Back_Donation_Energy_ev -0.919

PM7_Electrophilicity_ev 2.8519098204570184

OPENEYE_Name ~{N}-butyl-2-butylsulfanyl-6-phenyl-quinazolin-4-amine

SMILES c1ccc(cc1)c2ccc3c(c2)c(nc(n3)SCCCC)NCCCC

Canonical_SMILES CCCCNc1nc(SCCCC)nc2c1cc(cc2)c1ccccc1

InChI 1/C22H27N3S/c1-3-5-14-23-21-19-16-18(17-10-8-7-9-11-17)12-13-20(19)24-22(25-21)26-15-6-4-2/h7-13,16H,3-6,14-15H2,1-2H3,(H,23,24,25)/f/h23H

InChI_3D 1S/C22H27N3S/c1-3-5-14-23-21-19-16-18(17-10-8-7-9-11-17)12-13-20(19)24-22(25-21)26-15-6-4-2/h7-13,16H,3-6,14-15H2,1-2H3,(H,23,24,25)

AuxInfo 1/1/N:15,16,17,18,19,20,1,2,3,4,5,6,7,21,22,8,10,11,9,12,13,14,25,23,24,26/E:(8,9)(10,11)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d8s10;s7d9;s9;;;;s15;s16;s17;s18;s19;s20;s12d14;d13s14;s13s21;s14s22;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;/rC:-2.6049,-1.509,0;-2.6092,-.509,0;-1.7395,-2.0103,0;-1.7395,-.0051,0;-.8698,-1.5064,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;1.7371,0,0;-.8653,-.5013,0;;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;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;4.3394,1.5082,0;-3.0375,-1.7596,0;-3.043,-.2603,0;-1.7395,-2.5103,0;-1.7417,.4949,0;-.4371,-1.757,0;-.4337,1.2543,0;.8679,2.0135,0;.8677,-.9977,0;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 CHEMBL5187224

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187224.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187224.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187224.sdf

Formula	C₂₂H₂₇N₃S
MW	365.54
InChIKey	KBZWMCAVRBKGLB-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.89
logP	6.474
PSA	63.11
MR	114.843
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.01347
PM7_Total_Energy_ev	-3802.24144
PM7_Electronic_Energy_ev	-31577.34311
PM7_Dipole_Debye	5.09312
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.255
PM7_LUMO_Energy_ev	-0.903
PM7_COSMO_Area_square_ang	421.82
PM7_COSMO_Volue_cubic_ang	464.83
PM7_Electron_Affinity_ev	0.903
PM7_Ionization_Energy_ev	8.255
PM7_Energy_Gap_ev	7.352
PM7_Global_Hardness_ev	3.676
PM7_Global_Softness_ev	0.2720348204570185
PM7_Chemical_Potential_ev	-4.579
PM7_Electronigativity_ev	4.579
PM7_Back_Donation_Energy_ev	-0.919
PM7_Electrophilicity_ev	2.8519098204570184
OPENEYE_Name	~{N}-butyl-2-butylsulfanyl-6-phenyl-quinazolin-4-amine
SMILES	c1ccc(cc1)c2ccc3c(c2)c(nc(n3)SCCCC)NCCCC
Canonical_SMILES	CCCCNc1nc(SCCCC)nc2c1cc(cc2)c1ccccc1
InChI	1/C22H27N3S/c1-3-5-14-23-21-19-16-18(17-10-8-7-9-11-17)12-13-20(19)24-22(25-21)26-15-6-4-2/h7-13,16H,3-6,14-15H2,1-2H3,(H,23,24,25)/f/h23H
InChI_3D	1S/C22H27N3S/c1-3-5-14-23-21-19-16-18(17-10-8-7-9-11-17)12-13-20(19)24-22(25-21)26-15-6-4-2/h7-13,16H,3-6,14-15H2,1-2H3,(H,23,24,25)
AuxInfo	1/1/N:15,16,17,18,19,20,1,2,3,4,5,6,7,21,22,8,10,11,9,12,13,14,25,23,24,26/E:(8,9)(10,11)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d8s10;s7d9;s9;;;;s15;s16;s17;s18;s19;s20;s12d14;d13s14;s13s21;s14s22;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;/rC:-2.6049,-1.509,0;-2.6092,-.509,0;-1.7395,-2.0103,0;-1.7395,-.0051,0;-.8698,-1.5064,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;1.7371,0,0;-.8653,-.5013,0;;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;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;4.3394,1.5082,0;-3.0375,-1.7596,0;-3.043,-.2603,0;-1.7395,-2.5103,0;-1.7417,.4949,0;-.4371,-1.757,0;-.4337,1.2543,0;.8679,2.0135,0;.8677,-.9977,0;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	CHEMBL5187224
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187224.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187224.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187224.sdf