CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195303_p7 (2538001)

Formula C₂₂H₂₇N₄O₃

MW 395.48

InChIKey VILKJQVDFBZORE-WXZVYTRRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.2

logP 3.3703

PSA 80.94

MR 118.381

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 92.29695

PM7_Total_Energy_ev -4690.00937

PM7_Electronic_Energy_ev -43025.83885

PM7_Dipole_Debye 10.78002

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.074

PM7_LUMO_Energy_ev -3.85

PM7_COSMO_Area_square_ang 377.66

PM7_COSMO_Volue_cubic_ang 480.71

PM7_Electron_Affinity_ev 3.85

PM7_Ionization_Energy_ev 11.074

PM7_Energy_Gap_ev 7.224

PM7_Global_Hardness_ev 3.612

PM7_Global_Softness_ev 0.2768549280177187

PM7_Chemical_Potential_ev -7.462

PM7_Electronigativity_ev 7.462

PM7_Back_Donation_Energy_ev -0.903

PM7_Electrophilicity_ev 7.707841085271318

OPENEYE_Name 2-methoxy-5-[4-(3-morpholin-4-ium-4-ylpropylamino)quinazolin-2-yl]phenol

SMILES c1ccc2c(c1)c(nc(n2)c3ccc(c(c3)O)OC)NCCC[NH+]4CCOCC4

Canonical_SMILES COc1ccc(cc1O)c1nc(NCCC[NH+]2CCOCC2)c2c(n1)cccc2

InChI 1/C22H26N4O3/c1-28-20-8-7-16(15-19(20)27)21-24-18-6-3-2-5-17(18)22(25-21)23-9-4-10-26-11-13-29-14-12-26/h2-3,5-8,15,27H,4,9-14H2,1H3,(H,23,24,25)/p+1/fC22H27N4O3/h23,26H/q+1

InChI_3D 1S/C22H26N4O3/c1-28-20-8-7-16(15-19(20)27)21-24-18-6-3-2-5-17(18)22(25-21)23-9-4-10-26-11-13-29-14-12-26/h2-3,5-8,15,27H,4,9-14H2,1H3,(H,23,24,25)/p+1

AuxInfo 1/1/N:19,1,2,20,3,5,4,6,22,21,15,16,17,18,7,9,8,10,12,11,14,13,26,23,24,25,28,29,27/E:(11,12)(13,14)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4d7;d5s8;s6;s7d11;s8;s9;;;s15;s16;;;s20;s20;s10d14;d13s14;s15s16s21;s13s22;s17s18;s12;s11s19;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s26;s28;s25;/rC:;0,1.0056,0;.8679,-.4977,0;5.2063,1.0097,0;.8679,1.5135,0;6.0744,1.5062,0;4.3405,2.5134,0;1.7371,0,0;4.3394,1.5082,0;1.7358,1.0056,0;6.0755,2.5114,0;5.2086,3.0201,0;2.6038,-.4989,0;3.4735,1.0079,0;7.7027,-4.0441,0;6.0728,-4.639,0;8.0473,-4.9884,0;6.4175,-5.5833,0;7.8075,2.5043,0;4.3357,-2.499,0;5.2017,-2.9991,0;3.4697,-1.999,0;2.6012,1.5123,0;3.4748,.0023,0;6.7172,-3.8742,0;2.6037,-1.4989,0;7.4064,-5.7628,0;5.2097,4.0201,0;6.9436,3.0078,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;5.2057,.5097,0;.8679,2.0135,0;6.5067,1.2551,0;3.907,2.7626,0;7.7012,-3.5441,0;8.1949,-3.9564,0;5.6398,-4.889,0;5.7518,-4.2556,0;8.4796,-4.7372,0;8.3705,-5.3699,0;6.4159,-6.0833,0;5.925,-5.6696,0;7.5558,2.0723,0;8.0593,2.9363,0;8.2395,2.2525,0;4.0857,-2.932,0;4.5857,-2.066,0;5.4517,-2.5661,0;4.9517,-3.4321,0;3.2197,-2.432,0;3.7197,-1.566,0;2.1707,-1.7489,0;5.643,4.2696,0;6.8873,-3.404,0;

Duplicates CHEMBL5195303_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195303_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195303_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195303_p7.sdf

Formula	C₂₂H₂₇N₄O₃
MW	395.48
InChIKey	VILKJQVDFBZORE-WXZVYTRRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.2
logP	3.3703
PSA	80.94
MR	118.381
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	92.29695
PM7_Total_Energy_ev	-4690.00937
PM7_Electronic_Energy_ev	-43025.83885
PM7_Dipole_Debye	10.78002
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.074
PM7_LUMO_Energy_ev	-3.85
PM7_COSMO_Area_square_ang	377.66
PM7_COSMO_Volue_cubic_ang	480.71
PM7_Electron_Affinity_ev	3.85
PM7_Ionization_Energy_ev	11.074
PM7_Energy_Gap_ev	7.224
PM7_Global_Hardness_ev	3.612
PM7_Global_Softness_ev	0.2768549280177187
PM7_Chemical_Potential_ev	-7.462
PM7_Electronigativity_ev	7.462
PM7_Back_Donation_Energy_ev	-0.903
PM7_Electrophilicity_ev	7.707841085271318
OPENEYE_Name	2-methoxy-5-[4-(3-morpholin-4-ium-4-ylpropylamino)quinazolin-2-yl]phenol
SMILES	c1ccc2c(c1)c(nc(n2)c3ccc(c(c3)O)OC)NCCC[NH+]4CCOCC4
Canonical_SMILES	COc1ccc(cc1O)c1nc(NCCC[NH+]2CCOCC2)c2c(n1)cccc2
InChI	1/C22H26N4O3/c1-28-20-8-7-16(15-19(20)27)21-24-18-6-3-2-5-17(18)22(25-21)23-9-4-10-26-11-13-29-14-12-26/h2-3,5-8,15,27H,4,9-14H2,1H3,(H,23,24,25)/p+1/fC22H27N4O3/h23,26H/q+1
InChI_3D	1S/C22H26N4O3/c1-28-20-8-7-16(15-19(20)27)21-24-18-6-3-2-5-17(18)22(25-21)23-9-4-10-26-11-13-29-14-12-26/h2-3,5-8,15,27H,4,9-14H2,1H3,(H,23,24,25)/p+1
AuxInfo	1/1/N:19,1,2,20,3,5,4,6,22,21,15,16,17,18,7,9,8,10,12,11,14,13,26,23,24,25,28,29,27/E:(11,12)(13,14)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4d7;d5s8;s6;s7d11;s8;s9;;;s15;s16;;;s20;s20;s10d14;d13s14;s15s16s21;s13s22;s17s18;s12;s11s19;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s26;s28;s25;/rC:;0,1.0056,0;.8679,-.4977,0;5.2063,1.0097,0;.8679,1.5135,0;6.0744,1.5062,0;4.3405,2.5134,0;1.7371,0,0;4.3394,1.5082,0;1.7358,1.0056,0;6.0755,2.5114,0;5.2086,3.0201,0;2.6038,-.4989,0;3.4735,1.0079,0;7.7027,-4.0441,0;6.0728,-4.639,0;8.0473,-4.9884,0;6.4175,-5.5833,0;7.8075,2.5043,0;4.3357,-2.499,0;5.2017,-2.9991,0;3.4697,-1.999,0;2.6012,1.5123,0;3.4748,.0023,0;6.7172,-3.8742,0;2.6037,-1.4989,0;7.4064,-5.7628,0;5.2097,4.0201,0;6.9436,3.0078,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;5.2057,.5097,0;.8679,2.0135,0;6.5067,1.2551,0;3.907,2.7626,0;7.7012,-3.5441,0;8.1949,-3.9564,0;5.6398,-4.889,0;5.7518,-4.2556,0;8.4796,-4.7372,0;8.3705,-5.3699,0;6.4159,-6.0833,0;5.925,-5.6696,0;7.5558,2.0723,0;8.0593,2.9363,0;8.2395,2.2525,0;4.0857,-2.932,0;4.5857,-2.066,0;5.4517,-2.5661,0;4.9517,-3.4321,0;3.2197,-2.432,0;3.7197,-1.566,0;2.1707,-1.7489,0;5.643,4.2696,0;6.8873,-3.404,0;
Duplicates	CHEMBL5195303_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195303_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195303_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195303_p7.sdf