CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186355 (2528208)

Formula C₂₂H₂₇N₃OS

MW 381.53

InChIKey BWGYAYXJMUPXEL-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6

logP 6.1796

PSA 83.34

MR 116.866

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.51037

PM7_Total_Energy_ev -4097.6678

PM7_Electronic_Energy_ev -33856.43656

PM7_Dipole_Debye 4.60696

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.321

PM7_LUMO_Energy_ev -0.979

PM7_COSMO_Area_square_ang 431.42

PM7_COSMO_Volue_cubic_ang 475.42

PM7_Electron_Affinity_ev 0.979

PM7_Ionization_Energy_ev 8.321

PM7_Energy_Gap_ev 7.342

PM7_Global_Hardness_ev 3.671

PM7_Global_Softness_ev 0.27240533914464726

PM7_Chemical_Potential_ev -4.65

PM7_Electronigativity_ev 4.65

PM7_Back_Donation_Energy_ev -0.91775

PM7_Electrophilicity_ev 2.9450422228275674

OPENEYE_Name 3-[4-(butylamino)-2-butylsulfanyl-quinazolin-6-yl]phenol

SMILES c1cc(cc(c1)O)c2ccc3c(c2)c(nc(n3)SCCCC)NCCCC

Canonical_SMILES CCCCNc1nc(SCCCC)nc2c1cc(cc2)c1cccc(c1)O

InChI 1/C22H27N3OS/c1-3-5-12-23-21-19-15-17(16-8-7-9-18(26)14-16)10-11-20(19)24-22(25-21)27-13-6-4-2/h7-11,14-15,26H,3-6,12-13H2,1-2H3,(H,23,24,25)/f/h23H

InChI_3D 1S/C22H27N3OS/c1-3-5-12-23-21-19-15-17(16-8-7-9-18(26)14-16)10-11-20(19)24-22(25-21)27-13-6-4-2/h7-11,14-15,26H,3-6,12-13H2,1-2H3,(H,23,24,25)

AuxInfo 1/1/N:15,16,17,18,19,20,1,2,5,3,4,21,22,7,6,10,9,12,8,11,13,14,25,23,24,26,27/F:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s6;s3d6;s2d7s9;s4d8;d5s7;s8;;;;s15;s16;s17;s18;s19;s20;s11d14;d13s14;s13s21;s12;s14s22;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;s26;/rC:-1.7284,-2.0063,0;-.8653,-1.5013,0;0,1.0056,0;.8679,1.5135,0;-2.6004,-1.5063,0;.8679,-.4977,0;-1.7373,-.0012,0;1.7371,0,0;;-.8653,-.5013,0;1.7358,1.0056,0;-2.6093,-.5012,0;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;-3.4767,-.0037,0;4.3394,1.5082,0;-1.7262,-2.5063,0;-.4315,-1.75,0;-.4337,1.2543,0;.8679,2.0135,0;-3.0319,-1.7588,0;.8677,-.9977,0;-1.7373,.4988,0;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;-3.909,-.255,0;

Duplicates CHEMBL5186355

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186355.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186355.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186355.sdf

Formula	C₂₂H₂₇N₃OS
MW	381.53
InChIKey	BWGYAYXJMUPXEL-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6
logP	6.1796
PSA	83.34
MR	116.866
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.51037
PM7_Total_Energy_ev	-4097.6678
PM7_Electronic_Energy_ev	-33856.43656
PM7_Dipole_Debye	4.60696
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.321
PM7_LUMO_Energy_ev	-0.979
PM7_COSMO_Area_square_ang	431.42
PM7_COSMO_Volue_cubic_ang	475.42
PM7_Electron_Affinity_ev	0.979
PM7_Ionization_Energy_ev	8.321
PM7_Energy_Gap_ev	7.342
PM7_Global_Hardness_ev	3.671
PM7_Global_Softness_ev	0.27240533914464726
PM7_Chemical_Potential_ev	-4.65
PM7_Electronigativity_ev	4.65
PM7_Back_Donation_Energy_ev	-0.91775
PM7_Electrophilicity_ev	2.9450422228275674
OPENEYE_Name	3-[4-(butylamino)-2-butylsulfanyl-quinazolin-6-yl]phenol
SMILES	c1cc(cc(c1)O)c2ccc3c(c2)c(nc(n3)SCCCC)NCCCC
Canonical_SMILES	CCCCNc1nc(SCCCC)nc2c1cc(cc2)c1cccc(c1)O
InChI	1/C22H27N3OS/c1-3-5-12-23-21-19-15-17(16-8-7-9-18(26)14-16)10-11-20(19)24-22(25-21)27-13-6-4-2/h7-11,14-15,26H,3-6,12-13H2,1-2H3,(H,23,24,25)/f/h23H
InChI_3D	1S/C22H27N3OS/c1-3-5-12-23-21-19-15-17(16-8-7-9-18(26)14-16)10-11-20(19)24-22(25-21)27-13-6-4-2/h7-11,14-15,26H,3-6,12-13H2,1-2H3,(H,23,24,25)
AuxInfo	1/1/N:15,16,17,18,19,20,1,2,5,3,4,21,22,7,6,10,9,12,8,11,13,14,25,23,24,26,27/F:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s6;s3d6;s2d7s9;s4d8;d5s7;s8;;;;s15;s16;s17;s18;s19;s20;s11d14;d13s14;s13s21;s12;s14s22;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;s26;/rC:-1.7284,-2.0063,0;-.8653,-1.5013,0;0,1.0056,0;.8679,1.5135,0;-2.6004,-1.5063,0;.8679,-.4977,0;-1.7373,-.0012,0;1.7371,0,0;;-.8653,-.5013,0;1.7358,1.0056,0;-2.6093,-.5012,0;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;-3.4767,-.0037,0;4.3394,1.5082,0;-1.7262,-2.5063,0;-.4315,-1.75,0;-.4337,1.2543,0;.8679,2.0135,0;-3.0319,-1.7588,0;.8677,-.9977,0;-1.7373,.4988,0;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;-3.909,-.255,0;
Duplicates	CHEMBL5186355
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186355.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186355.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186355.sdf