CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190327 (2532531)

Formula C₂₃H₂₉N₃OS

MW 395.56

InChIKey HWMWJICNDZMZEQ-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.06

logP 5.9663

PSA 83.34

MR 120.971

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.74832

PM7_Total_Energy_ev -4247.38305

PM7_Electronic_Energy_ev -36066.64784

PM7_Dipole_Debye 5.70508

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.2

PM7_LUMO_Energy_ev -0.842

PM7_COSMO_Area_square_ang 450.4

PM7_COSMO_Volue_cubic_ang 498.86

PM7_Electron_Affinity_ev 0.842

PM7_Ionization_Energy_ev 8.2

PM7_Energy_Gap_ev 7.358

PM7_Global_Hardness_ev 3.679

PM7_Global_Softness_ev 0.2718129926610492

PM7_Chemical_Potential_ev -4.521

PM7_Electronigativity_ev 4.521

PM7_Back_Donation_Energy_ev -0.91975

PM7_Electrophilicity_ev 2.777852813264474

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

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

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

InChI 1/C23H29N3OS/c1-3-5-12-24-22-20-15-19(18-9-7-8-17(14-18)16-27)10-11-21(20)25-23(26-22)28-13-6-4-2/h7-11,14-15,27H,3-6,12-13,16H2,1-2H3,(H,24,25,26)/f/h24H

InChI_3D 1S/C23H29N3OS/c1-3-5-12-24-22-20-15-19(18-9-7-8-17(14-18)16-27)10-11-21(20)25-23(26-22)28-13-6-4-2/h7-11,14-15,27H,3-6,12-13,16H2,1-2H3,(H,24,25,26)

AuxInfo 1/1/N:15,16,18,19,20,21,1,4,2,3,5,22,23,7,6,17,11,10,9,8,12,13,14,26,24,25,27,28/F:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s6;s3d6;s2d7s9;d4s7;s5d8;s8;;;;s11;s15;s16;s18;s19;s20;s21;s12d14;d13s14;s13s22;s17;s14s23;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;s23;s23;s26;s27;/rC:-1.7284,-2.0063,0;-.8653,-1.5013,0;0,1.0056,0;-2.6004,-1.5063,0;.8679,1.5135,0;.8679,-.4977,0;-1.7373,-.0012,0;1.7371,0,0;;-.8653,-.5013,0;-2.6093,-.5012,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;6.0677,-3.4992,0;4.3381,5.5082,0;-3.4767,-.0037,0;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;-4.3442,.4938,0;4.3394,1.5082,0;-1.7262,-2.5063,0;-.4315,-1.75,0;-.4337,1.2543,0;-3.0319,-1.7588,0;.8679,2.0135,0;.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;-3.7255,-.4374,0;-3.228,.43,0;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;-4.7765,.2425,0;

Duplicates CHEMBL5190327

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190327.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190327.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190327.sdf

Formula	C₂₃H₂₉N₃OS
MW	395.56
InChIKey	HWMWJICNDZMZEQ-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.06
logP	5.9663
PSA	83.34
MR	120.971
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.74832
PM7_Total_Energy_ev	-4247.38305
PM7_Electronic_Energy_ev	-36066.64784
PM7_Dipole_Debye	5.70508
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.2
PM7_LUMO_Energy_ev	-0.842
PM7_COSMO_Area_square_ang	450.4
PM7_COSMO_Volue_cubic_ang	498.86
PM7_Electron_Affinity_ev	0.842
PM7_Ionization_Energy_ev	8.2
PM7_Energy_Gap_ev	7.358
PM7_Global_Hardness_ev	3.679
PM7_Global_Softness_ev	0.2718129926610492
PM7_Chemical_Potential_ev	-4.521
PM7_Electronigativity_ev	4.521
PM7_Back_Donation_Energy_ev	-0.91975
PM7_Electrophilicity_ev	2.777852813264474
OPENEYE_Name	[3-[4-(butylamino)-2-butylsulfanyl-quinazolin-6-yl]phenyl]methanol
SMILES	c1cc(cc(c1)CO)c2ccc3c(c2)c(nc(n3)SCCCC)NCCCC
Canonical_SMILES	CCCCNc1nc(SCCCC)nc2c1cc(cc2)c1cccc(c1)CO
InChI	1/C23H29N3OS/c1-3-5-12-24-22-20-15-19(18-9-7-8-17(14-18)16-27)10-11-21(20)25-23(26-22)28-13-6-4-2/h7-11,14-15,27H,3-6,12-13,16H2,1-2H3,(H,24,25,26)/f/h24H
InChI_3D	1S/C23H29N3OS/c1-3-5-12-24-22-20-15-19(18-9-7-8-17(14-18)16-27)10-11-21(20)25-23(26-22)28-13-6-4-2/h7-11,14-15,27H,3-6,12-13,16H2,1-2H3,(H,24,25,26)
AuxInfo	1/1/N:15,16,18,19,20,21,1,4,2,3,5,22,23,7,6,17,11,10,9,8,12,13,14,26,24,25,27,28/F:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s6;s3d6;s2d7s9;d4s7;s5d8;s8;;;;s11;s15;s16;s18;s19;s20;s21;s12d14;d13s14;s13s22;s17;s14s23;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;s23;s23;s26;s27;/rC:-1.7284,-2.0063,0;-.8653,-1.5013,0;0,1.0056,0;-2.6004,-1.5063,0;.8679,1.5135,0;.8679,-.4977,0;-1.7373,-.0012,0;1.7371,0,0;;-.8653,-.5013,0;-2.6093,-.5012,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;6.0677,-3.4992,0;4.3381,5.5082,0;-3.4767,-.0037,0;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;-4.3442,.4938,0;4.3394,1.5082,0;-1.7262,-2.5063,0;-.4315,-1.75,0;-.4337,1.2543,0;-3.0319,-1.7588,0;.8679,2.0135,0;.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;-3.7255,-.4374,0;-3.228,.43,0;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;-4.7765,.2425,0;
Duplicates	CHEMBL5190327
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190327.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190327.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190327.sdf