CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190791_p7 (2533051)

Formula C₃₅H₃₂ClN₄O₆

MW 640.11

InChIKey JWLQHYGZYCOGIH-BMJCYFBENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 78

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 83

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 5.01

logP 4.77108

PSA 143.56

MR 173.679

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.51865

PM7_Total_Energy_ev -7505.42731

PM7_Electronic_Energy_ev -75765.02521

PM7_Dipole_Debye 16.73713

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.96

PM7_LUMO_Energy_ev -3.674

PM7_COSMO_Area_square_ang 597.2

PM7_COSMO_Volue_cubic_ang 733.09

PM7_Electron_Affinity_ev 3.674

PM7_Ionization_Energy_ev 9.96

PM7_Energy_Gap_ev 6.286

PM7_Global_Hardness_ev 3.143

PM7_Global_Softness_ev 0.3181673560292714

PM7_Chemical_Potential_ev -6.817

PM7_Electronigativity_ev 6.817

PM7_Back_Donation_Energy_ev -0.78575

PM7_Electrophilicity_ev 7.392855392936685

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-hydroxy-1-(hydroxymethyl)-1-methyl-ethyl]ammonium

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

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

InChI 1/C35H31ClN4O6/c1-35(19-41,20-42)40-17-25-13-28(36)31(15-30(25)45-18-23-5-2-4-22(12-23)16-37)46-34-27-7-3-6-26(33(27)38-21-39-34)24-8-9-29-32(14-24)44-11-10-43-29/h2-9,12-15,21,40-42H,10-11,17-20H2,1H3/p+1/fC35H32ClN4O6/h40H/q+1

InChI_3D 1S/C35H31ClN4O6/c1-35(19-41,20-42)40-17-25-13-28(36)31(15-30(25)45-18-23-5-2-4-22(12-23)16-37)46-34-27-7-3-6-26(33(27)38-21-39-34)24-8-9-29-32(14-24)44-11-10-43-29/h2-9,12-15,21,40-42H,10-11,17-20H2,1H3/p+1

AuxInfo 1/1/N:30,2,3,4,8,6,5,7,9,28,29,10,12,11,13,1,31,32,33,34,14,15,19,17,20,18,16,26,22,24,25,23,21,27,35,46,36,37,38,39,42,43,40,41,45,44/E:(19,20)(41,42)/F:m/E:m/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;s3;;s2;d7;;;;;;s1s4d10;s5;s7d11;d6s17;d8s10;d12;d16s18;s9;s11d22;d13s20;s13;s12d25;s16;;s28;;s20;s19;;;s30s33s34;t1;d14s21;s14d27;s31s35;s22s28;s23s29;s33;s34;s25s27;s24s32;s26;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s28;s28;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s39;s42;s43;s39;/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;7.2891,-5.3848,0;6.0654,-3.5133,0;3.4621,-5.0017,0;8.6568,-5.0249,0;8.2969,-3.6573,0;7.793,-4.521,0;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;9.5206,-5.5288,0;8.8007,-2.7935,0;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;7.721,-5.6367,0;6.8572,-5.1329,0;7.0372,-5.8167,0;5.8135,-3.9452,0;6.3174,-3.0814,0;3.7108,-5.4354,0;3.2134,-4.5679,0;8.9087,-4.593,0;8.4048,-5.4568,0;7.865,-3.4053,0;8.7288,-3.9092,0;6.6773,-4.449,0;9.9547,-5.2807,0;8.5527,-2.3593,0;7.1812,-3.5853,0;

Duplicates CHEMBL5190791_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190791_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190791_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190791_p7.sdf

Formula	C₃₅H₃₂ClN₄O₆
MW	640.11
InChIKey	JWLQHYGZYCOGIH-BMJCYFBENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	78
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	83
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	5.01
logP	4.77108
PSA	143.56
MR	173.679
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.51865
PM7_Total_Energy_ev	-7505.42731
PM7_Electronic_Energy_ev	-75765.02521
PM7_Dipole_Debye	16.73713
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.96
PM7_LUMO_Energy_ev	-3.674
PM7_COSMO_Area_square_ang	597.2
PM7_COSMO_Volue_cubic_ang	733.09
PM7_Electron_Affinity_ev	3.674
PM7_Ionization_Energy_ev	9.96
PM7_Energy_Gap_ev	6.286
PM7_Global_Hardness_ev	3.143
PM7_Global_Softness_ev	0.3181673560292714
PM7_Chemical_Potential_ev	-6.817
PM7_Electronigativity_ev	6.817
PM7_Back_Donation_Energy_ev	-0.78575
PM7_Electrophilicity_ev	7.392855392936685
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-hydroxy-1-(hydroxymethyl)-1-methyl-ethyl]ammonium
SMILES	C(#N)c1cccc(c1)COc2cc(c(cc2C[NH2+]C(C)(CO)CO)Cl)Oc3c4cccc(c4ncn3)c5ccc6c(c5)OCCO6
Canonical_SMILES	OCC([NH2+]Cc1cc(Cl)c(cc1OCc1cccc(c1)C#N)Oc1ncnc2c1cccc2c1ccc2c(c1)OCCO2)(CO)C
InChI	1/C35H31ClN4O6/c1-35(19-41,20-42)40-17-25-13-28(36)31(15-30(25)45-18-23-5-2-4-22(12-23)16-37)46-34-27-7-3-6-26(33(27)38-21-39-34)24-8-9-29-32(14-24)44-11-10-43-29/h2-9,12-15,21,40-42H,10-11,17-20H2,1H3/p+1/fC35H32ClN4O6/h40H/q+1
InChI_3D	1S/C35H31ClN4O6/c1-35(19-41,20-42)40-17-25-13-28(36)31(15-30(25)45-18-23-5-2-4-22(12-23)16-37)46-34-27-7-3-6-26(33(27)38-21-39-34)24-8-9-29-32(14-24)44-11-10-43-29/h2-9,12-15,21,40-42H,10-11,17-20H2,1H3/p+1
AuxInfo	1/1/N:30,2,3,4,8,6,5,7,9,28,29,10,12,11,13,1,31,32,33,34,14,15,19,17,20,18,16,26,22,24,25,23,21,27,35,46,36,37,38,39,42,43,40,41,45,44/E:(19,20)(41,42)/F:m/E:m/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;s3;;s2;d7;;;;;;s1s4d10;s5;s7d11;d6s17;d8s10;d12;d16s18;s9;s11d22;d13s20;s13;s12d25;s16;;s28;;s20;s19;;;s30s33s34;t1;d14s21;s14d27;s31s35;s22s28;s23s29;s33;s34;s25s27;s24s32;s26;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s28;s28;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s39;s42;s43;s39;/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;7.2891,-5.3848,0;6.0654,-3.5133,0;3.4621,-5.0017,0;8.6568,-5.0249,0;8.2969,-3.6573,0;7.793,-4.521,0;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;9.5206,-5.5288,0;8.8007,-2.7935,0;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;7.721,-5.6367,0;6.8572,-5.1329,0;7.0372,-5.8167,0;5.8135,-3.9452,0;6.3174,-3.0814,0;3.7108,-5.4354,0;3.2134,-4.5679,0;8.9087,-4.593,0;8.4048,-5.4568,0;7.865,-3.4053,0;8.7288,-3.9092,0;6.6773,-4.449,0;9.9547,-5.2807,0;8.5527,-2.3593,0;7.1812,-3.5853,0;
Duplicates	CHEMBL5190791_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190791_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190791_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190791_p7.sdf