CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191372 (2533687)

Formula C₂₈H₂₅N₃O₂S

MW 467.58

InChIKey DIQYWLQJMGBCPQ-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.42

logP 7.1426

PSA 93.32

MR 140.602

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.4605

PM7_Total_Energy_ev -5101.5116

PM7_Electronic_Energy_ev -48171.43803

PM7_Dipole_Debye 10.26475

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.759

PM7_LUMO_Energy_ev -1.518

PM7_COSMO_Area_square_ang 438.18

PM7_COSMO_Volue_cubic_ang 563.52

PM7_Electron_Affinity_ev 1.518

PM7_Ionization_Energy_ev 8.759

PM7_Energy_Gap_ev 7.241

PM7_Global_Hardness_ev 3.6205

PM7_Global_Softness_ev 0.2762049440684988

PM7_Chemical_Potential_ev -5.1385

PM7_Electronigativity_ev 5.1385

PM7_Back_Donation_Energy_ev -0.905125

PM7_Electrophilicity_ev 3.64648284076785

OPENEYE_Name 4-[(4-anilinoquinazolin-2-yl)sulfanylmethyl]-6-~{tert}-butyl-chromen-2-one

SMILES c1ccc(cc1)Nc2c3ccccc3nc(n2)SCc4c5cc(ccc5oc(=O)c4)C(C)(C)C

Canonical_SMILES O=c1cc(CSc2nc(Nc3ccccc3)c3c(n2)cccc3)c2c(o1)ccc(c2)C(C)(C)C

InChI 1/C28H25N3O2S/c1-28(2,3)19-13-14-24-22(16-19)18(15-25(32)33-24)17-34-27-30-23-12-8-7-11-21(23)26(31-27)29-20-9-5-4-6-10-20/h4-16H,17H2,1-3H3,(H,29,30,31)/f/h29H

InChI_3D 1S/C28H25N3O2S/c1-28(2,3)19-13-14-24-22(16-19)18(15-25(32)33-24)17-34-27-30-23-12-8-7-11-21(23)26(31-27)29-20-9-5-4-6-10-20/h4-16H,17H2,1-3H3,(H,29,30,31)

AuxInfo 1/1/N:24,25,26,1,4,5,2,3,9,10,6,8,7,11,21,12,27,22,15,17,13,14,16,18,23,19,20,28,31,29,30,32,33,34/E:(1,2,3)(5,6)(9,10)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;;s3;s4;d5;d7;;d6;s12;s7d12;d8s13;d9s10;s11d14;s13;;;s14d21;s21;;;;s22;s15s24s25s26;s16d20;d19s20;s17s19;d23;s18s23;s20s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s31;/rC:5.2107,-3.0043,0;;0,1.0056,0;5.2137,-2.0043,0;4.3461,-3.5068,0;.8679,-.4977,0;8.6752,2.0162,0;.8679,1.5135,0;4.3432,-1.5016,0;3.4756,-3.0041,0;8.6843,1.0104,0;6.9391,2.0109,0;1.7371,0,0;6.9382,1.0109,0;7.8027,2.5163,0;1.7358,1.0056,0;3.4697,-1.999,0;7.8111,.5089,0;2.6038,-.4989,0;3.4735,1.0079,0;6.0707,-.4976,0;6.0717,.5087,0;6.9437,-.9995,0;6.7982,3.5118,0;8.7982,3.5208,0;7.7937,4.5163,0;5.2056,1.0084,0;7.7982,3.5163,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;6.9444,-1.9995,0;7.8178,-.4952,0;4.3394,1.5082,0;5.6437,-3.2543,0;-.4326,-.2506,0;-.4337,1.2543,0;5.6471,-1.7549,0;4.3467,-4.0068,0;.8677,-.9977,0;9.1067,2.2688,0;.8679,2.0135,0;4.3447,-1.0016,0;3.0433,-3.2553,0;9.1181,.7619,0;6.5055,2.2598,0;5.6378,-.7477,0;6.8004,3.0118,0;6.7959,4.0118,0;6.2982,3.5096,0;8.7959,4.0208,0;8.8004,3.0208,0;9.2982,3.5231,0;7.2937,4.5141,0;8.2937,4.5186,0;7.7914,5.0163,0;4.9557,.5754,0;5.4554,1.4415,0;2.1707,-1.7489,0;

Duplicates CHEMBL5191372

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191372.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191372.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191372.sdf

Formula	C₂₈H₂₅N₃O₂S
MW	467.58
InChIKey	DIQYWLQJMGBCPQ-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.42
logP	7.1426
PSA	93.32
MR	140.602
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.4605
PM7_Total_Energy_ev	-5101.5116
PM7_Electronic_Energy_ev	-48171.43803
PM7_Dipole_Debye	10.26475
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.759
PM7_LUMO_Energy_ev	-1.518
PM7_COSMO_Area_square_ang	438.18
PM7_COSMO_Volue_cubic_ang	563.52
PM7_Electron_Affinity_ev	1.518
PM7_Ionization_Energy_ev	8.759
PM7_Energy_Gap_ev	7.241
PM7_Global_Hardness_ev	3.6205
PM7_Global_Softness_ev	0.2762049440684988
PM7_Chemical_Potential_ev	-5.1385
PM7_Electronigativity_ev	5.1385
PM7_Back_Donation_Energy_ev	-0.905125
PM7_Electrophilicity_ev	3.64648284076785
OPENEYE_Name	4-[(4-anilinoquinazolin-2-yl)sulfanylmethyl]-6-~{tert}-butyl-chromen-2-one
SMILES	c1ccc(cc1)Nc2c3ccccc3nc(n2)SCc4c5cc(ccc5oc(=O)c4)C(C)(C)C
Canonical_SMILES	O=c1cc(CSc2nc(Nc3ccccc3)c3c(n2)cccc3)c2c(o1)ccc(c2)C(C)(C)C
InChI	1/C28H25N3O2S/c1-28(2,3)19-13-14-24-22(16-19)18(15-25(32)33-24)17-34-27-30-23-12-8-7-11-21(23)26(31-27)29-20-9-5-4-6-10-20/h4-16H,17H2,1-3H3,(H,29,30,31)/f/h29H
InChI_3D	1S/C28H25N3O2S/c1-28(2,3)19-13-14-24-22(16-19)18(15-25(32)33-24)17-34-27-30-23-12-8-7-11-21(23)26(31-27)29-20-9-5-4-6-10-20/h4-16H,17H2,1-3H3,(H,29,30,31)
AuxInfo	1/1/N:24,25,26,1,4,5,2,3,9,10,6,8,7,11,21,12,27,22,15,17,13,14,16,18,23,19,20,28,31,29,30,32,33,34/E:(1,2,3)(5,6)(9,10)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;;s3;s4;d5;d7;;d6;s12;s7d12;d8s13;d9s10;s11d14;s13;;;s14d21;s21;;;;s22;s15s24s25s26;s16d20;d19s20;s17s19;d23;s18s23;s20s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s31;/rC:5.2107,-3.0043,0;;0,1.0056,0;5.2137,-2.0043,0;4.3461,-3.5068,0;.8679,-.4977,0;8.6752,2.0162,0;.8679,1.5135,0;4.3432,-1.5016,0;3.4756,-3.0041,0;8.6843,1.0104,0;6.9391,2.0109,0;1.7371,0,0;6.9382,1.0109,0;7.8027,2.5163,0;1.7358,1.0056,0;3.4697,-1.999,0;7.8111,.5089,0;2.6038,-.4989,0;3.4735,1.0079,0;6.0707,-.4976,0;6.0717,.5087,0;6.9437,-.9995,0;6.7982,3.5118,0;8.7982,3.5208,0;7.7937,4.5163,0;5.2056,1.0084,0;7.7982,3.5163,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;6.9444,-1.9995,0;7.8178,-.4952,0;4.3394,1.5082,0;5.6437,-3.2543,0;-.4326,-.2506,0;-.4337,1.2543,0;5.6471,-1.7549,0;4.3467,-4.0068,0;.8677,-.9977,0;9.1067,2.2688,0;.8679,2.0135,0;4.3447,-1.0016,0;3.0433,-3.2553,0;9.1181,.7619,0;6.5055,2.2598,0;5.6378,-.7477,0;6.8004,3.0118,0;6.7959,4.0118,0;6.2982,3.5096,0;8.7959,4.0208,0;8.8004,3.0208,0;9.2982,3.5231,0;7.2937,4.5141,0;8.2937,4.5186,0;7.7914,5.0163,0;4.9557,.5754,0;5.4554,1.4415,0;2.1707,-1.7489,0;
Duplicates	CHEMBL5191372
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191372.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191372.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191372.sdf