CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02848 (3120)

Formula C₂₂H₂₂N₄O₃S

MW 422.5

InChIKey ZJESXGUODSBHSK-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 4.8596

PSA 117.63

MR 118.916

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.77644

PM7_Total_Energy_ev -4804.69804

PM7_Electronic_Energy_ev -38810.64357

PM7_Dipole_Debye 4.95807

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.372

PM7_LUMO_Energy_ev -1.117

PM7_COSMO_Area_square_ang 439.64

PM7_COSMO_Volue_cubic_ang 482.27

PM7_Electron_Affinity_ev 1.117

PM7_Ionization_Energy_ev 8.372

PM7_Energy_Gap_ev 7.255

PM7_Global_Hardness_ev 3.6275

PM7_Global_Softness_ev 0.27567195037904896

PM7_Chemical_Potential_ev -4.7445

PM7_Electronigativity_ev 4.7445

PM7_Back_Donation_Energy_ev -0.906875

PM7_Electrophilicity_ev 3.1027264300482424

OPENEYE_Name [4-[3-[(6,7-diethoxyquinazolin-4-yl)amino]phenyl]thiazol-2-yl]methanol

SMILES c1cc(cc(c1)Nc2c3cc(c(cc3ncn2)OCC)OCC)c4csc(n4)CO

Canonical_SMILES CCOc1cc2c(ncnc2cc1OCC)Nc1cccc(c1)c1csc(n1)CO

InChI 1/C22H22N4O3S/c1-3-28-19-9-16-17(10-20(19)29-4-2)23-13-24-22(16)25-15-7-5-6-14(8-15)18-12-30-21(11-27)26-18/h5-10,12-13,27H,3-4,11H2,1-2H3,(H,23,24,25)/f/h25H

InChI_3D 1S/C22H22N4O3S/c1-3-28-19-9-16-17(10-20(19)29-4-2)23-13-24-22(16)25-15-7-5-6-14(8-15)18-12-30-21(11-27)26-18/h5-10,12-13,27H,3-4,11H2,1-2H3,(H,23,24,25)

AuxInfo 1/1/N:18,19,21,22,1,2,3,5,4,6,20,7,8,10,12,9,11,15,13,14,17,16,23,24,26,25,27,28,29,30/F:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;d4;s2d5;d6s9;d3s5;s4;s6d13;d7s10;s9;;;;s17;s18;s19;d8s11;s8d16;s15d17;s12s16;s20;s13s21;s14s22;s7s17;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s26;s27;/rC:5.2137,-2.0043,0;5.2107,-3.0043,0;4.3432,-1.5016,0;.8679,-.4977,0;3.4756,-3.0041,0;.8679,1.5135,0;3.54,-5.0967,0;3.4735,1.0079,0;1.7371,0,0;4.3461,-3.5068,0;1.7358,1.0056,0;3.4697,-1.999,0;;0,1.0056,0;4.3474,-4.5068,0;2.6038,-.4989,0;4.8503,-6.0487,0;-.8624,-2.5013,0;-.8734,3.503,0;5.4392,-6.8569,0;-.8638,-1.5013,0;-.8704,2.5031,0;2.6012,1.5123,0;3.4748,.0023,0;5.1576,-5.0953,0;2.6037,-1.4989,0;6.0281,-7.6651,0;-.8653,-.5013,0;-.8675,1.5031,0;3.8459,-6.0491,0;5.6471,-1.7549,0;5.6437,-3.2543,0;4.3447,-1.0016,0;.8677,-.9977,0;3.0433,-3.2553,0;.8679,2.0135,0;3.0645,-4.9421,0;3.9064,1.258,0;-.3624,-2.5005,0;-1.3624,-2.502,0;-.8616,-3.0013,0;-.3734,3.5045,0;-1.3734,3.5016,0;-.8748,4.003,0;5.0351,-7.1513,0;5.8433,-6.5624,0;-1.3638,-1.502,0;-.3638,-1.5005,0;-1.3704,2.5016,0;-.3704,2.5045,0;2.1707,-1.7489,0;5.8254,-8.1221,0;

Duplicates DB02848

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02848.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02848.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02848.sdf

Formula	C₂₂H₂₂N₄O₃S
MW	422.5
InChIKey	ZJESXGUODSBHSK-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	4.8596
PSA	117.63
MR	118.916
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.77644
PM7_Total_Energy_ev	-4804.69804
PM7_Electronic_Energy_ev	-38810.64357
PM7_Dipole_Debye	4.95807
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.372
PM7_LUMO_Energy_ev	-1.117
PM7_COSMO_Area_square_ang	439.64
PM7_COSMO_Volue_cubic_ang	482.27
PM7_Electron_Affinity_ev	1.117
PM7_Ionization_Energy_ev	8.372
PM7_Energy_Gap_ev	7.255
PM7_Global_Hardness_ev	3.6275
PM7_Global_Softness_ev	0.27567195037904896
PM7_Chemical_Potential_ev	-4.7445
PM7_Electronigativity_ev	4.7445
PM7_Back_Donation_Energy_ev	-0.906875
PM7_Electrophilicity_ev	3.1027264300482424
OPENEYE_Name	[4-[3-[(6,7-diethoxyquinazolin-4-yl)amino]phenyl]thiazol-2-yl]methanol
SMILES	c1cc(cc(c1)Nc2c3cc(c(cc3ncn2)OCC)OCC)c4csc(n4)CO
Canonical_SMILES	CCOc1cc2c(ncnc2cc1OCC)Nc1cccc(c1)c1csc(n1)CO
InChI	1/C22H22N4O3S/c1-3-28-19-9-16-17(10-20(19)29-4-2)23-13-24-22(16)25-15-7-5-6-14(8-15)18-12-30-21(11-27)26-18/h5-10,12-13,27H,3-4,11H2,1-2H3,(H,23,24,25)/f/h25H
InChI_3D	1S/C22H22N4O3S/c1-3-28-19-9-16-17(10-20(19)29-4-2)23-13-24-22(16)25-15-7-5-6-14(8-15)18-12-30-21(11-27)26-18/h5-10,12-13,27H,3-4,11H2,1-2H3,(H,23,24,25)
AuxInfo	1/1/N:18,19,21,22,1,2,3,5,4,6,20,7,8,10,12,9,11,15,13,14,17,16,23,24,26,25,27,28,29,30/F:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;d4;s2d5;d6s9;d3s5;s4;s6d13;d7s10;s9;;;;s17;s18;s19;d8s11;s8d16;s15d17;s12s16;s20;s13s21;s14s22;s7s17;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s26;s27;/rC:5.2137,-2.0043,0;5.2107,-3.0043,0;4.3432,-1.5016,0;.8679,-.4977,0;3.4756,-3.0041,0;.8679,1.5135,0;3.54,-5.0967,0;3.4735,1.0079,0;1.7371,0,0;4.3461,-3.5068,0;1.7358,1.0056,0;3.4697,-1.999,0;;0,1.0056,0;4.3474,-4.5068,0;2.6038,-.4989,0;4.8503,-6.0487,0;-.8624,-2.5013,0;-.8734,3.503,0;5.4392,-6.8569,0;-.8638,-1.5013,0;-.8704,2.5031,0;2.6012,1.5123,0;3.4748,.0023,0;5.1576,-5.0953,0;2.6037,-1.4989,0;6.0281,-7.6651,0;-.8653,-.5013,0;-.8675,1.5031,0;3.8459,-6.0491,0;5.6471,-1.7549,0;5.6437,-3.2543,0;4.3447,-1.0016,0;.8677,-.9977,0;3.0433,-3.2553,0;.8679,2.0135,0;3.0645,-4.9421,0;3.9064,1.258,0;-.3624,-2.5005,0;-1.3624,-2.502,0;-.8616,-3.0013,0;-.3734,3.5045,0;-1.3734,3.5016,0;-.8748,4.003,0;5.0351,-7.1513,0;5.8433,-6.5624,0;-1.3638,-1.502,0;-.3638,-1.5005,0;-1.3704,2.5016,0;-.3704,2.5045,0;2.1707,-1.7489,0;5.8254,-8.1221,0;
Duplicates	DB02848
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02848.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02848.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02848.sdf