CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188428 (2530402)

Formula C₂₃H₂₇N₃O₂S

MW 409.55

InChIKey FZYOUKXFQZCBAU-LVDDXYSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.89

logP 6.1722

PSA 100.41

MR 121.802

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.76776

PM7_Total_Energy_ev -4516.08017

PM7_Electronic_Energy_ev -37666.58011

PM7_Dipole_Debye 4.05787

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.366

PM7_LUMO_Energy_ev -1.065

PM7_COSMO_Area_square_ang 453.43

PM7_COSMO_Volue_cubic_ang 501.18

PM7_Electron_Affinity_ev 1.065

PM7_Ionization_Energy_ev 8.366

PM7_Energy_Gap_ev 7.301

PM7_Global_Hardness_ev 3.6505

PM7_Global_Softness_ev 0.27393507738665934

PM7_Chemical_Potential_ev -4.7155

PM7_Electronigativity_ev 4.7155

PM7_Back_Donation_Energy_ev -0.912625

PM7_Electrophilicity_ev 3.045602006574442

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

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

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

InChI 1/C23H27N3O2S/c1-3-5-12-24-21-19-15-17(16-8-7-9-18(14-16)22(27)28)10-11-20(19)25-23(26-21)29-13-6-4-2/h7-11,14-15H,3-6,12-13H2,1-2H3,(H,27,28)(H,24,25,26)/f/h24,27H

InChI_3D 1S/C23H27N3O2S/c1-3-5-12-24-21-19-15-17(16-8-7-9-18(14-16)22(27)28)10-11-20(19)25-23(26-21)29-13-6-4-2/h7-11,14-15H,3-6,12-13H2,1-2H3,(H,27,28)(H,24,25,26)

AuxInfo 1/1/N:16,17,18,19,20,21,1,2,4,3,5,22,23,7,6,10,9,11,8,12,13,15,14,26,24,25,27,28,29/E:(27,28)/F:16,17,18,19,20,21,1,2,4,3,5,22,23,7,6,10,9,11,8,12,13,15,14,26,24,25,28,27,29/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s6;s3d6;s2d7s9;d4s7;s5d8;s8;;s11;;;s16;s17;s18;s19;s20;s21;s12d14;d13s14;s13s22;d15;s15;s14s23;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;s28;/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;-3.4767,-.0037,0;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;-3.4797,.9963,0;-4.3413,-.5062,0;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;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;-4.775,-.2575,0;

Duplicates CHEMBL5188428

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188428.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188428.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188428.sdf

Formula	C₂₃H₂₇N₃O₂S
MW	409.55
InChIKey	FZYOUKXFQZCBAU-LVDDXYSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.89
logP	6.1722
PSA	100.41
MR	121.802
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.76776
PM7_Total_Energy_ev	-4516.08017
PM7_Electronic_Energy_ev	-37666.58011
PM7_Dipole_Debye	4.05787
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.366
PM7_LUMO_Energy_ev	-1.065
PM7_COSMO_Area_square_ang	453.43
PM7_COSMO_Volue_cubic_ang	501.18
PM7_Electron_Affinity_ev	1.065
PM7_Ionization_Energy_ev	8.366
PM7_Energy_Gap_ev	7.301
PM7_Global_Hardness_ev	3.6505
PM7_Global_Softness_ev	0.27393507738665934
PM7_Chemical_Potential_ev	-4.7155
PM7_Electronigativity_ev	4.7155
PM7_Back_Donation_Energy_ev	-0.912625
PM7_Electrophilicity_ev	3.045602006574442
OPENEYE_Name	3-[4-(butylamino)-2-butylsulfanyl-quinazolin-6-yl]benzoic acid
SMILES	c1cc(cc(c1)C(=O)O)c2ccc3c(c2)c(nc(n3)SCCCC)NCCCC
Canonical_SMILES	CCCCNc1nc(SCCCC)nc2c1cc(cc2)c1cccc(c1)C(=O)O
InChI	1/C23H27N3O2S/c1-3-5-12-24-21-19-15-17(16-8-7-9-18(14-16)22(27)28)10-11-20(19)25-23(26-21)29-13-6-4-2/h7-11,14-15H,3-6,12-13H2,1-2H3,(H,27,28)(H,24,25,26)/f/h24,27H
InChI_3D	1S/C23H27N3O2S/c1-3-5-12-24-21-19-15-17(16-8-7-9-18(14-16)22(27)28)10-11-20(19)25-23(26-21)29-13-6-4-2/h7-11,14-15H,3-6,12-13H2,1-2H3,(H,27,28)(H,24,25,26)
AuxInfo	1/1/N:16,17,18,19,20,21,1,2,4,3,5,22,23,7,6,10,9,11,8,12,13,15,14,26,24,25,27,28,29/E:(27,28)/F:16,17,18,19,20,21,1,2,4,3,5,22,23,7,6,10,9,11,8,12,13,15,14,26,24,25,28,27,29/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s6;s3d6;s2d7s9;d4s7;s5d8;s8;;s11;;;s16;s17;s18;s19;s20;s21;s12d14;d13s14;s13s22;d15;s15;s14s23;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;s28;/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;-3.4767,-.0037,0;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;-3.4797,.9963,0;-4.3413,-.5062,0;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;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;-4.775,-.2575,0;
Duplicates	CHEMBL5188428
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188428.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188428.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188428.sdf