CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11805_p0 (9520)

Formula C₂₇H₃₂ClN₅O₅

MW 542.03

InChIKey OUKYUETWWIPKQR-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 75

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.15

logP 3.8883

PSA 90.44

MR 151.688

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.68675

PM7_Total_Energy_ev -6420.07352

PM7_Electronic_Energy_ev -62061.70395

PM7_Dipole_Debye 4.87945

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.626

PM7_LUMO_Energy_ev -1.119

PM7_COSMO_Area_square_ang 516.09

PM7_COSMO_Volue_cubic_ang 616.34

PM7_Electron_Affinity_ev 1.119

PM7_Ionization_Energy_ev 8.626

PM7_Energy_Gap_ev 7.507

PM7_Global_Hardness_ev 3.7535

PM7_Global_Softness_ev 0.2664180098574664

PM7_Chemical_Potential_ev -4.8725

PM7_Electronigativity_ev 4.8725

PM7_Back_Donation_Energy_ev -0.938375

PM7_Electrophilicity_ev 3.1625491208205676

OPENEYE_Name ~{N}-(5-chloro-1,3-benzodioxol-4-yl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-tetrahydropyran-4-yloxy-quinazolin-4-amine

SMILES c1cc(c(c2c1OCO2)Nc3c4c(cc(cc4OC5CCOCC5)OCCN6CCN(CC6)C)ncn3)Cl

Canonical_SMILES CN1CCN(CC1)CCOc1cc(OC2CCOCC2)c2c(c1)ncnc2Nc1c(Cl)ccc2c1OCO2

InChI 1/C27H32ClN5O5/c1-32-6-8-33(9-7-32)10-13-35-19-14-21-24(23(15-19)38-18-4-11-34-12-5-18)27(30-16-29-21)31-25-20(28)2-3-22-26(25)37-17-36-22/h2-3,14-16,18H,4-13,17H2,1H3,(H,29,30,31)/f/h31H

InChI_3D 1S/C27H32ClN5O5/c1-32-6-8-33(9-7-32)10-13-35-19-14-21-24(23(15-19)38-18-4-11-34-12-5-18)27(30-16-29-21)31-25-20(28)2-3-22-26(25)37-17-36-22/h2-3,14-16,18H,4-13,17H2,1H3,(H,29,30,31)

AuxInfo 1/1/N:25,2,1,15,16,17,18,19,20,26,21,22,27,3,4,5,23,24,11,13,7,9,12,6,8,10,14,38,28,29,32,30,31,35,37,33,34,36/E:(4,5)(6,7)(8,9)(11,12)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3s6;;s1;s8d9;s3d4;s4d6;s2d8;s6;;;;;s17;s18;s15;s16;;s15s16;;;s26;d5s7;s5d14;s17s18s25;s19s20s26;s8s14;s9s23;s10s23;s21s22;s12s24;s11s27;s13;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s27;s27;s32;/rC:5.2123,-3.0039,0;5.206,-1.9983,0;.8679,1.5135,0;;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;3.4697,-1.999,0;4.3387,-3.5021,0;3.4663,-2.999,0;0,1.0056,0;.8679,-.4977,0;4.3347,-1.4958,0;2.6038,-.4989,0;-1.6338,-2.5417,0;-.0042,-3.1372,0;-1.7481,6.0131,0;-.0133,6.0182,0;-1.7452,5.008,0;-.0104,5.0131,0;-1.9788,-3.4859,0;-.3492,-4.0814,0;3.1282,-4.5931,0;-.6482,-2.3722,0;-.8873,8.2632,0;-.8734,3.503,0;-.8704,2.5031,0;2.6012,1.5123,0;3.4748,.0023,0;-.8822,6.5132,0;-.8763,4.503,0;2.6037,-1.4989,0;4.1296,-4.4872,0;2.7181,-3.6732,0;-1.3383,-4.2605,0;.8676,-1.4977,0;-.8675,1.5031,0;4.3328,-.4958,0;5.6454,-3.2537,0;5.6381,-1.7468,0;.8679,2.0135,0;-.4326,-.2506,0;3.9064,1.258,0;-1.6322,-2.0417,0;-2.126,-2.4538,0;.4287,-3.3874,0;.3169,-2.754,0;-1.9197,6.4827,0;-2.2404,5.9253,0;.4794,5.9333,0;.1554,6.4888,0;-2.2377,5.0943,0;-1.9166,4.5383,0;.1638,4.5444,0;.4816,5.1023,0;-2.411,-3.2345,0;-2.3022,-3.8672,0;-.3479,-4.5814,0;.1432,-4.1679,0;3.2324,-5.0821,0;2.6527,-4.7478,0;-.8182,-1.902,0;-.3873,8.2647,0;-1.3873,8.2618,0;-.8888,8.7632,0;-.3734,3.5045,0;-1.3734,3.5016,0;-1.3704,2.5016,0;-.3704,2.5045,0;2.1707,-1.7489,0;

Duplicates DB11805_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11805_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11805_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11805_p0.sdf

Formula	C₂₇H₃₂ClN₅O₅
MW	542.03
InChIKey	OUKYUETWWIPKQR-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	75
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.15
logP	3.8883
PSA	90.44
MR	151.688
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.68675
PM7_Total_Energy_ev	-6420.07352
PM7_Electronic_Energy_ev	-62061.70395
PM7_Dipole_Debye	4.87945
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.626
PM7_LUMO_Energy_ev	-1.119
PM7_COSMO_Area_square_ang	516.09
PM7_COSMO_Volue_cubic_ang	616.34
PM7_Electron_Affinity_ev	1.119
PM7_Ionization_Energy_ev	8.626
PM7_Energy_Gap_ev	7.507
PM7_Global_Hardness_ev	3.7535
PM7_Global_Softness_ev	0.2664180098574664
PM7_Chemical_Potential_ev	-4.8725
PM7_Electronigativity_ev	4.8725
PM7_Back_Donation_Energy_ev	-0.938375
PM7_Electrophilicity_ev	3.1625491208205676
OPENEYE_Name	~{N}-(5-chloro-1,3-benzodioxol-4-yl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-tetrahydropyran-4-yloxy-quinazolin-4-amine
SMILES	c1cc(c(c2c1OCO2)Nc3c4c(cc(cc4OC5CCOCC5)OCCN6CCN(CC6)C)ncn3)Cl
Canonical_SMILES	CN1CCN(CC1)CCOc1cc(OC2CCOCC2)c2c(c1)ncnc2Nc1c(Cl)ccc2c1OCO2
InChI	1/C27H32ClN5O5/c1-32-6-8-33(9-7-32)10-13-35-19-14-21-24(23(15-19)38-18-4-11-34-12-5-18)27(30-16-29-21)31-25-20(28)2-3-22-26(25)37-17-36-22/h2-3,14-16,18H,4-13,17H2,1H3,(H,29,30,31)/f/h31H
InChI_3D	1S/C27H32ClN5O5/c1-32-6-8-33(9-7-32)10-13-35-19-14-21-24(23(15-19)38-18-4-11-34-12-5-18)27(30-16-29-21)31-25-20(28)2-3-22-26(25)37-17-36-22/h2-3,14-16,18H,4-13,17H2,1H3,(H,29,30,31)
AuxInfo	1/1/N:25,2,1,15,16,17,18,19,20,26,21,22,27,3,4,5,23,24,11,13,7,9,12,6,8,10,14,38,28,29,32,30,31,35,37,33,34,36/E:(4,5)(6,7)(8,9)(11,12)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3s6;;s1;s8d9;s3d4;s4d6;s2d8;s6;;;;;s17;s18;s15;s16;;s15s16;;;s26;d5s7;s5d14;s17s18s25;s19s20s26;s8s14;s9s23;s10s23;s21s22;s12s24;s11s27;s13;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s27;s27;s32;/rC:5.2123,-3.0039,0;5.206,-1.9983,0;.8679,1.5135,0;;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;3.4697,-1.999,0;4.3387,-3.5021,0;3.4663,-2.999,0;0,1.0056,0;.8679,-.4977,0;4.3347,-1.4958,0;2.6038,-.4989,0;-1.6338,-2.5417,0;-.0042,-3.1372,0;-1.7481,6.0131,0;-.0133,6.0182,0;-1.7452,5.008,0;-.0104,5.0131,0;-1.9788,-3.4859,0;-.3492,-4.0814,0;3.1282,-4.5931,0;-.6482,-2.3722,0;-.8873,8.2632,0;-.8734,3.503,0;-.8704,2.5031,0;2.6012,1.5123,0;3.4748,.0023,0;-.8822,6.5132,0;-.8763,4.503,0;2.6037,-1.4989,0;4.1296,-4.4872,0;2.7181,-3.6732,0;-1.3383,-4.2605,0;.8676,-1.4977,0;-.8675,1.5031,0;4.3328,-.4958,0;5.6454,-3.2537,0;5.6381,-1.7468,0;.8679,2.0135,0;-.4326,-.2506,0;3.9064,1.258,0;-1.6322,-2.0417,0;-2.126,-2.4538,0;.4287,-3.3874,0;.3169,-2.754,0;-1.9197,6.4827,0;-2.2404,5.9253,0;.4794,5.9333,0;.1554,6.4888,0;-2.2377,5.0943,0;-1.9166,4.5383,0;.1638,4.5444,0;.4816,5.1023,0;-2.411,-3.2345,0;-2.3022,-3.8672,0;-.3479,-4.5814,0;.1432,-4.1679,0;3.2324,-5.0821,0;2.6527,-4.7478,0;-.8182,-1.902,0;-.3873,8.2647,0;-1.3873,8.2618,0;-.8888,8.7632,0;-.3734,3.5045,0;-1.3734,3.5016,0;-1.3704,2.5016,0;-.3704,2.5045,0;2.1707,-1.7489,0;
Duplicates	DB11805_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11805_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11805_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11805_p0.sdf