CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192288_p7 (2534660)

Formula C₃₃H₂₈ClN₄O₅

MW 596.06

InChIKey YUENRVUUOVHOPT-QFCSGXSMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 76

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.14

logP 5.02008

PSA 123.33

MR 162.865

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 112.78663

PM7_Total_Energy_ev -6910.04052

PM7_Electronic_Energy_ev -66253.24495

PM7_Dipole_Debye 19.23206

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.014

PM7_LUMO_Energy_ev -3.957

PM7_COSMO_Area_square_ang 569.84

PM7_COSMO_Volue_cubic_ang 677.58

PM7_Electron_Affinity_ev 3.957

PM7_Ionization_Energy_ev 10.014

PM7_Energy_Gap_ev 6.057

PM7_Global_Hardness_ev 3.0285

PM7_Global_Softness_ev 0.3301964668978042

PM7_Chemical_Potential_ev -6.9855

PM7_Electronigativity_ev 6.9855

PM7_Back_Donation_Energy_ev -0.757125

PM7_Electrophilicity_ev 8.056333209509658

OPENEYE_Name [5-chloro-2-[(3-cyanophenyl)methoxy]-4-[8-(2,3-dihydro-1,4-benzodioxin-6-yl)quinazolin-4-yl]oxy-phenyl]methyl-(2-hydroxyethyl)ammonium

SMILES C(#N)c1cccc(c1)COc2cc(c(cc2C[NH2+]CCO)Cl)Oc3c4cccc(c4ncn3)c5ccc6c(c5)OCCO6

Canonical_SMILES OCC[NH2+]Cc1cc(Cl)c(cc1OCc1cccc(c1)C#N)Oc1ncnc2c1cccc2c1ccc2c(c1)OCCO2

InChI 1/C33H27ClN4O5/c34-27-14-24(18-36-9-10-39)29(42-19-22-4-1-3-21(13-22)17-35)16-30(27)43-33-26-6-2-5-25(32(26)37-20-38-33)23-7-8-28-31(15-23)41-12-11-40-28/h1-8,13-16,20,36,39H,9-12,18-19H2/p+1/fC33H28ClN4O5/h36H/q+1

InChI_3D 1S/C33H27ClN4O5/c34-27-14-24(18-36-9-10-39)29(42-19-22-4-1-3-21(13-22)17-35)16-30(27)43-33-26-6-2-5-25(32(26)37-20-38-33)23-7-8-28-31(15-23)41-12-11-40-28/h1-8,13-16,20,36,39H,9-12,18-19H2/p+1

AuxInfo 1/1/N:2,3,4,8,6,5,7,9,32,33,28,29,10,12,11,13,1,30,31,14,15,19,17,20,18,16,26,22,24,25,23,21,27,43,34,37,35,36,40,38,39,42,41/F:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;s3;;s2;d7;;;;;;s1s4d10;s5;s7d11;d6s17;d8s10;d12;d16s18;s9;s11d22;d13s20;s13;s12d25;s16;;s28;s20;s19;;s32;t1;d14s21;s14d27;s30s32;s22s28;s23s29;s33;s25s27;s24s31;s26;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s37;s40;s37;/rC:1.7091,-8.0041,0;.8506,-5.4989,0;;.8505,-6.499,0;.8679,-.4977,0;0,1.0056,0;-.0023,3.0176,0;1.7226,-4.999,0;-.0067,4.0231,0;2.5856,-6.5041,0;1.7337,3.015,0;5.2047,-2.0042,0;3.4667,-3.0042,0;3.4735,1.0079,0;1.7135,-7.0041,0;1.7371,0,0;.8679,2.5135,0;.8679,1.5135,0;2.5946,-5.499,0;5.2017,-3.0094,0;1.7358,1.0056,0;.8677,4.5196,0;1.7386,4.0166,0;4.3327,-3.5043,0;3.4697,-1.999,0;4.3387,-1.4939,0;2.6038,-.4989,0;1.7368,6.0244,0;2.6077,5.5214,0;6.0654,-3.5133,0;3.4621,-5.0017,0;7.793,-4.521,0;8.6568,-5.0249,0;1.7046,-9.0041,0;2.6012,1.5123,0;3.4748,.0023,0;6.9292,-4.0172,0;.863,5.5224,0;2.6047,4.5165,0;9.5205,-5.5288,0;2.6037,-1.4989,0;4.3296,-4.5043,0;4.3418,-.4939,0;.418,-5.2482,0;-.4326,-.2506,0;.4167,-6.7476,0;.8677,-.9977,0;-.4337,1.2543,0;-.435,2.767,0;1.7227,-4.499,0;-.4394,4.2737,0;3.0171,-6.7567,0;2.1662,2.7642,0;5.6392,-1.7568,0;3.0333,-3.2535,0;3.9064,1.258,0;1.416,6.4079,0;2.0585,6.4071,0;2.7792,5.9911,0;3.0999,5.4336,0;6.3174,-3.0814,0;5.8135,-3.9452,0;3.7108,-5.4354,0;3.2134,-4.5679,0;7.5411,-4.9529,0;8.0449,-4.0891,0;8.9087,-4.593,0;8.4048,-5.4568,0;7.1812,-3.5853,0;9.9547,-5.2807,0;6.6773,-4.449,0;

Duplicates CHEMBL5192288_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192288_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192288_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192288_p7.sdf

Formula	C₃₃H₂₈ClN₄O₅
MW	596.06
InChIKey	YUENRVUUOVHOPT-QFCSGXSMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	76
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.14
logP	5.02008
PSA	123.33
MR	162.865
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	112.78663
PM7_Total_Energy_ev	-6910.04052
PM7_Electronic_Energy_ev	-66253.24495
PM7_Dipole_Debye	19.23206
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.014
PM7_LUMO_Energy_ev	-3.957
PM7_COSMO_Area_square_ang	569.84
PM7_COSMO_Volue_cubic_ang	677.58
PM7_Electron_Affinity_ev	3.957
PM7_Ionization_Energy_ev	10.014
PM7_Energy_Gap_ev	6.057
PM7_Global_Hardness_ev	3.0285
PM7_Global_Softness_ev	0.3301964668978042
PM7_Chemical_Potential_ev	-6.9855
PM7_Electronigativity_ev	6.9855
PM7_Back_Donation_Energy_ev	-0.757125
PM7_Electrophilicity_ev	8.056333209509658
OPENEYE_Name	[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[8-(2,3-dihydro-1,4-benzodioxin-6-yl)quinazolin-4-yl]oxy-phenyl]methyl-(2-hydroxyethyl)ammonium
SMILES	C(#N)c1cccc(c1)COc2cc(c(cc2C[NH2+]CCO)Cl)Oc3c4cccc(c4ncn3)c5ccc6c(c5)OCCO6
Canonical_SMILES	OCC[NH2+]Cc1cc(Cl)c(cc1OCc1cccc(c1)C#N)Oc1ncnc2c1cccc2c1ccc2c(c1)OCCO2
InChI	1/C33H27ClN4O5/c34-27-14-24(18-36-9-10-39)29(42-19-22-4-1-3-21(13-22)17-35)16-30(27)43-33-26-6-2-5-25(32(26)37-20-38-33)23-7-8-28-31(15-23)41-12-11-40-28/h1-8,13-16,20,36,39H,9-12,18-19H2/p+1/fC33H28ClN4O5/h36H/q+1
InChI_3D	1S/C33H27ClN4O5/c34-27-14-24(18-36-9-10-39)29(42-19-22-4-1-3-21(13-22)17-35)16-30(27)43-33-26-6-2-5-25(32(26)37-20-38-33)23-7-8-28-31(15-23)41-12-11-40-28/h1-8,13-16,20,36,39H,9-12,18-19H2/p+1
AuxInfo	1/1/N:2,3,4,8,6,5,7,9,32,33,28,29,10,12,11,13,1,30,31,14,15,19,17,20,18,16,26,22,24,25,23,21,27,43,34,37,35,36,40,38,39,42,41/F:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;s3;;s2;d7;;;;;;s1s4d10;s5;s7d11;d6s17;d8s10;d12;d16s18;s9;s11d22;d13s20;s13;s12d25;s16;;s28;s20;s19;;s32;t1;d14s21;s14d27;s30s32;s22s28;s23s29;s33;s25s27;s24s31;s26;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s37;s40;s37;/rC:1.7091,-8.0041,0;.8506,-5.4989,0;;.8505,-6.499,0;.8679,-.4977,0;0,1.0056,0;-.0023,3.0176,0;1.7226,-4.999,0;-.0067,4.0231,0;2.5856,-6.5041,0;1.7337,3.015,0;5.2047,-2.0042,0;3.4667,-3.0042,0;3.4735,1.0079,0;1.7135,-7.0041,0;1.7371,0,0;.8679,2.5135,0;.8679,1.5135,0;2.5946,-5.499,0;5.2017,-3.0094,0;1.7358,1.0056,0;.8677,4.5196,0;1.7386,4.0166,0;4.3327,-3.5043,0;3.4697,-1.999,0;4.3387,-1.4939,0;2.6038,-.4989,0;1.7368,6.0244,0;2.6077,5.5214,0;6.0654,-3.5133,0;3.4621,-5.0017,0;7.793,-4.521,0;8.6568,-5.0249,0;1.7046,-9.0041,0;2.6012,1.5123,0;3.4748,.0023,0;6.9292,-4.0172,0;.863,5.5224,0;2.6047,4.5165,0;9.5205,-5.5288,0;2.6037,-1.4989,0;4.3296,-4.5043,0;4.3418,-.4939,0;.418,-5.2482,0;-.4326,-.2506,0;.4167,-6.7476,0;.8677,-.9977,0;-.4337,1.2543,0;-.435,2.767,0;1.7227,-4.499,0;-.4394,4.2737,0;3.0171,-6.7567,0;2.1662,2.7642,0;5.6392,-1.7568,0;3.0333,-3.2535,0;3.9064,1.258,0;1.416,6.4079,0;2.0585,6.4071,0;2.7792,5.9911,0;3.0999,5.4336,0;6.3174,-3.0814,0;5.8135,-3.9452,0;3.7108,-5.4354,0;3.2134,-4.5679,0;7.5411,-4.9529,0;8.0449,-4.0891,0;8.9087,-4.593,0;8.4048,-5.4568,0;7.1812,-3.5853,0;9.9547,-5.2807,0;6.6773,-4.449,0;
Duplicates	CHEMBL5192288_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192288_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192288_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192288_p7.sdf