CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11805_p7 (9521)

Formula C₂₇H₃₃ClN₅O₅

MW 543.04

InChIKey OUKYUETWWIPKQR-PBUIHVNNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 76

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.15

logP 4.1025

PSA 91.64

MR 152.65

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.89831

PM7_Total_Energy_ev -6427.08729

PM7_Electronic_Energy_ev -62479.21966

PM7_Dipole_Debye 30.27037

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.297

PM7_LUMO_Energy_ev -4.083

PM7_COSMO_Area_square_ang 521.35

PM7_COSMO_Volue_cubic_ang 622.96

PM7_Electron_Affinity_ev 4.083

PM7_Ionization_Energy_ev 10.297

PM7_Energy_Gap_ev 6.214

PM7_Global_Hardness_ev 3.107

PM7_Global_Softness_ev 0.321853878339234

PM7_Chemical_Potential_ev -7.19

PM7_Electronigativity_ev 7.19

PM7_Back_Donation_Energy_ev -0.77675

PM7_Electrophilicity_ev 8.319295140006437

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

SMILES c1cc(c(c2c1OCO2)Nc3c4c(cc(cc4OC5CCOCC5)OCC[NH+]6CCN(CC6)C)ncn3)Cl

Canonical_SMILES CN1CC[NH+](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)/p+1/fC27H33ClN5O5/h31,33H/q+1

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)/p+1

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:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/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;-5.4497,.7341,0;-5.7492,-.9747,0;-4.4597,.5605,0;-4.7592,-1.1482,0;-1.9788,-3.4859,0;-.3492,-4.0814,0;3.1282,-4.5931,0;-.6482,-2.3722,0;-7.0746,.1383,0;-2.5966,.498,0;-1.732,1.0005,0;2.6012,1.5123,0;3.4748,.0023,0;-6.0896,-.0344,0;-4.1096,-.3815,0;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;-5.8834,.9828,0;-5.2796,1.2042,0;-5.7492,-1.4747,0;-6.2417,-1.0611,0;-4.4612,1.0605,0;-3.9677,.6497,0;-4.3269,-1.3995,0;-4.9306,-1.6179,0;-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;-7.1609,-.3542,0;-7.5671,.2246,0;-6.9882,.6307,0;-2.3453,.0657,0;-2.8479,.9303,0;-1.9833,1.4328,0;-1.4808,.5682,0;2.1707,-1.7489,0;-3.7885,-.7648,0;

Duplicates DB11805_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11805_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11805_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11805_p7.sdf

Formula	C₂₇H₃₃ClN₅O₅
MW	543.04
InChIKey	OUKYUETWWIPKQR-PBUIHVNNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	76
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.15
logP	4.1025
PSA	91.64
MR	152.65
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.89831
PM7_Total_Energy_ev	-6427.08729
PM7_Electronic_Energy_ev	-62479.21966
PM7_Dipole_Debye	30.27037
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.297
PM7_LUMO_Energy_ev	-4.083
PM7_COSMO_Area_square_ang	521.35
PM7_COSMO_Volue_cubic_ang	622.96
PM7_Electron_Affinity_ev	4.083
PM7_Ionization_Energy_ev	10.297
PM7_Energy_Gap_ev	6.214
PM7_Global_Hardness_ev	3.107
PM7_Global_Softness_ev	0.321853878339234
PM7_Chemical_Potential_ev	-7.19
PM7_Electronigativity_ev	7.19
PM7_Back_Donation_Energy_ev	-0.77675
PM7_Electrophilicity_ev	8.319295140006437
OPENEYE_Name	~{N}-(5-chloro-1,3-benzodioxol-4-yl)-7-[2-(4-methylpiperazin-1-ium-1-yl)ethoxy]-5-tetrahydropyran-4-yloxy-quinazolin-4-amine
SMILES	c1cc(c(c2c1OCO2)Nc3c4c(cc(cc4OC5CCOCC5)OCC[NH+]6CCN(CC6)C)ncn3)Cl
Canonical_SMILES	CN1CC[NH+](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)/p+1/fC27H33ClN5O5/h31,33H/q+1
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)/p+1
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:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/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;-5.4497,.7341,0;-5.7492,-.9747,0;-4.4597,.5605,0;-4.7592,-1.1482,0;-1.9788,-3.4859,0;-.3492,-4.0814,0;3.1282,-4.5931,0;-.6482,-2.3722,0;-7.0746,.1383,0;-2.5966,.498,0;-1.732,1.0005,0;2.6012,1.5123,0;3.4748,.0023,0;-6.0896,-.0344,0;-4.1096,-.3815,0;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;-5.8834,.9828,0;-5.2796,1.2042,0;-5.7492,-1.4747,0;-6.2417,-1.0611,0;-4.4612,1.0605,0;-3.9677,.6497,0;-4.3269,-1.3995,0;-4.9306,-1.6179,0;-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;-7.1609,-.3542,0;-7.5671,.2246,0;-6.9882,.6307,0;-2.3453,.0657,0;-2.8479,.9303,0;-1.9833,1.4328,0;-1.4808,.5682,0;2.1707,-1.7489,0;-3.7885,-.7648,0;
Duplicates	DB11805_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11805_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11805_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11805_p7.sdf