CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192185 (2534552)

Formula C₂₆H₁₉N₃O₄S

MW 469.51

InChIKey DVPGLMQVEAWGCU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.51

logP 5.2744

PSA 90

MR 128.734

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 93.15678

PM7_Total_Energy_ev -5361.14438

PM7_Electronic_Energy_ev -43789.48583

PM7_Dipole_Debye 2.99333

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.094

PM7_LUMO_Energy_ev -1.455

PM7_COSMO_Area_square_ang 479.48

PM7_COSMO_Volue_cubic_ang 542.67

PM7_Electron_Affinity_ev 1.455

PM7_Ionization_Energy_ev 9.094

PM7_Energy_Gap_ev 7.639

PM7_Global_Hardness_ev 3.8195

PM7_Global_Softness_ev 0.26181437360911114

PM7_Chemical_Potential_ev -5.2745

PM7_Electronigativity_ev 5.2745

PM7_Back_Donation_Energy_ev -0.954875

PM7_Electrophilicity_ev 3.641883787144914

OPENEYE_Name ~{N}-ethynyl-4-[[4-(3-ethynylphenoxy)quinazolin-6-yl]oxymethyl]-~{N}-methyl-benzenesulfonamide

SMILES C#Cc1cccc(c1)Oc2c3cc(ccc3ncn2)OCc4ccc(cc4)S(=O)(=O)N(C#C)C

Canonical_SMILES C#Cc1cccc(c1)Oc1ncnc2c1cc(OCc1ccc(cc1)S(=O)(=O)N(C#C)C)cc2

InChI 1/C26H19N3O4S/c1-4-19-7-6-8-22(15-19)33-26-24-16-21(11-14-25(24)27-18-28-26)32-17-20-9-12-23(13-10-20)34(30,31)29(3)5-2/h1-2,6-16,18H,17H2,3H3

InChI_3D 1S/C26H19N3O4S/c1-4-19-7-6-8-22(15-19)33-26-24-16-21(11-14-25(24)27-18-28-26)32-17-20-9-12-23(13-10-20)34(30,31)29(3)5-2/h1-2,6-16,18H,17H2,3H3

AuxInfo 1/0/N:1,2,25,3,4,5,6,10,7,8,11,12,13,9,14,15,26,16,17,19,22,21,23,18,20,24,27,28,29,30,31,33,32,34/E:(9,10)(12,13)(30,31)/CRV:34.6/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHH/rB:;t1;t2;;d5;;;;s5;d9;d7;s8;;;;s3s6d14;s15;s7d8;s9d18;d10s14;s11d15;s12d13;s18;;s19;d16s20;s16d24;s4s25;;;s21s24;s22s26;s23s29d30d31;s1;s2;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s25;s25;s25;s26;s26;/rC:4.3488,-5.5068,0;-6.0778,4.4963,0;4.3474,-4.5068,0;-6.0763,3.4963,0;5.2137,-2.0043,0;5.2107,-3.0043,0;-2.5974,1.4962,0;-3.4627,-.0076,0;.8679,1.5135,0;4.3432,-1.5016,0;0,1.0056,0;-3.4686,1.9976,0;-4.3339,.4937,0;3.4756,-3.0041,0;.8679,-.4977,0;3.4735,1.0079,0;4.3461,-3.5068,0;1.7371,0,0;-2.5988,.4962,0;1.7358,1.0056,0;3.4697,-1.999,0;;-4.3413,1.4988,0;2.6038,-.4989,0;-6.9401,1.995,0;-1.732,-.0025,0;2.6012,1.5123,0;3.4748,.0023,0;-6.0748,2.4963,0;-4.7094,2.8643,0;-5.7068,1.1308,0;2.6037,-1.4989,0;-.8653,-.5013,0;-5.2081,1.9976,0;4.3495,-6.0068,0;-6.0785,4.9963,0;5.6471,-1.7549,0;5.6437,-3.2543,0;-2.1644,1.7462,0;-3.4612,-.5076,0;.8679,2.0135,0;4.3447,-1.0016,0;-.4337,1.2543,0;-3.4679,2.4976,0;-4.7658,.2418,0;3.0433,-3.2553,0;.8677,-.9977,0;3.9064,1.258,0;-7.1908,2.4277,0;-6.6895,1.5624,0;-7.3728,1.7444,0;-1.9814,-.4359,0;-1.4827,.4308,0;

Duplicates CHEMBL5192185

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192185.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192185.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192185.sdf

Formula	C₂₆H₁₉N₃O₄S
MW	469.51
InChIKey	DVPGLMQVEAWGCU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.51
logP	5.2744
PSA	90
MR	128.734
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	93.15678
PM7_Total_Energy_ev	-5361.14438
PM7_Electronic_Energy_ev	-43789.48583
PM7_Dipole_Debye	2.99333
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.094
PM7_LUMO_Energy_ev	-1.455
PM7_COSMO_Area_square_ang	479.48
PM7_COSMO_Volue_cubic_ang	542.67
PM7_Electron_Affinity_ev	1.455
PM7_Ionization_Energy_ev	9.094
PM7_Energy_Gap_ev	7.639
PM7_Global_Hardness_ev	3.8195
PM7_Global_Softness_ev	0.26181437360911114
PM7_Chemical_Potential_ev	-5.2745
PM7_Electronigativity_ev	5.2745
PM7_Back_Donation_Energy_ev	-0.954875
PM7_Electrophilicity_ev	3.641883787144914
OPENEYE_Name	~{N}-ethynyl-4-[[4-(3-ethynylphenoxy)quinazolin-6-yl]oxymethyl]-~{N}-methyl-benzenesulfonamide
SMILES	C#Cc1cccc(c1)Oc2c3cc(ccc3ncn2)OCc4ccc(cc4)S(=O)(=O)N(C#C)C
Canonical_SMILES	C#Cc1cccc(c1)Oc1ncnc2c1cc(OCc1ccc(cc1)S(=O)(=O)N(C#C)C)cc2
InChI	1/C26H19N3O4S/c1-4-19-7-6-8-22(15-19)33-26-24-16-21(11-14-25(24)27-18-28-26)32-17-20-9-12-23(13-10-20)34(30,31)29(3)5-2/h1-2,6-16,18H,17H2,3H3
InChI_3D	1S/C26H19N3O4S/c1-4-19-7-6-8-22(15-19)33-26-24-16-21(11-14-25(24)27-18-28-26)32-17-20-9-12-23(13-10-20)34(30,31)29(3)5-2/h1-2,6-16,18H,17H2,3H3
AuxInfo	1/0/N:1,2,25,3,4,5,6,10,7,8,11,12,13,9,14,15,26,16,17,19,22,21,23,18,20,24,27,28,29,30,31,33,32,34/E:(9,10)(12,13)(30,31)/CRV:34.6/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHH/rB:;t1;t2;;d5;;;;s5;d9;d7;s8;;;;s3s6d14;s15;s7d8;s9d18;d10s14;s11d15;s12d13;s18;;s19;d16s20;s16d24;s4s25;;;s21s24;s22s26;s23s29d30d31;s1;s2;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s25;s25;s25;s26;s26;/rC:4.3488,-5.5068,0;-6.0778,4.4963,0;4.3474,-4.5068,0;-6.0763,3.4963,0;5.2137,-2.0043,0;5.2107,-3.0043,0;-2.5974,1.4962,0;-3.4627,-.0076,0;.8679,1.5135,0;4.3432,-1.5016,0;0,1.0056,0;-3.4686,1.9976,0;-4.3339,.4937,0;3.4756,-3.0041,0;.8679,-.4977,0;3.4735,1.0079,0;4.3461,-3.5068,0;1.7371,0,0;-2.5988,.4962,0;1.7358,1.0056,0;3.4697,-1.999,0;;-4.3413,1.4988,0;2.6038,-.4989,0;-6.9401,1.995,0;-1.732,-.0025,0;2.6012,1.5123,0;3.4748,.0023,0;-6.0748,2.4963,0;-4.7094,2.8643,0;-5.7068,1.1308,0;2.6037,-1.4989,0;-.8653,-.5013,0;-5.2081,1.9976,0;4.3495,-6.0068,0;-6.0785,4.9963,0;5.6471,-1.7549,0;5.6437,-3.2543,0;-2.1644,1.7462,0;-3.4612,-.5076,0;.8679,2.0135,0;4.3447,-1.0016,0;-.4337,1.2543,0;-3.4679,2.4976,0;-4.7658,.2418,0;3.0433,-3.2553,0;.8677,-.9977,0;3.9064,1.258,0;-7.1908,2.4277,0;-6.6895,1.5624,0;-7.3728,1.7444,0;-1.9814,-.4359,0;-1.4827,.4308,0;
Duplicates	CHEMBL5192185
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192185.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192185.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192185.sdf