CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193839_p0 (2536392)

Formula C₃₂H₂₈ClN₅O₄

MW 582.06

InChIKey IQSQZEQNCMFYHX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.23

logP 5.81198

PSA 133.41

MR 159.346

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.62392

PM7_Total_Energy_ev -6684.21337

PM7_Electronic_Energy_ev -65457.0595

PM7_Dipole_Debye 7.10674

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.225

PM7_LUMO_Energy_ev -1.452

PM7_COSMO_Area_square_ang 550.04

PM7_COSMO_Volue_cubic_ang 687.64

PM7_Electron_Affinity_ev 1.452

PM7_Ionization_Energy_ev 9.225

PM7_Energy_Gap_ev 7.773

PM7_Global_Hardness_ev 3.8865

PM7_Global_Softness_ev 0.2573009134182426

PM7_Chemical_Potential_ev -5.3385

PM7_Electronigativity_ev 5.3385

PM7_Back_Donation_Energy_ev -0.971625

PM7_Electrophilicity_ev 3.6664842724816675

OPENEYE_Name 5-[[4-chloro-2-[[[2-hydroxy-1-(hydroxymethyl)-1-methyl-ethyl]amino]methyl]-5-(8-phenylquinazolin-4-yl)oxy-phenoxy]methyl]pyridine-3-carbonitrile

SMILES C(#N)c1cc(cnc1)COc2cc(c(cc2CNC(C)(CO)CO)Cl)Oc3c4cccc(c4ncn3)c5ccccc5

Canonical_SMILES OCC(NCc1cc(Cl)c(cc1OCc1cncc(c1)C#N)Oc1ncnc2c1cccc2c1ccccc1)(CO)C

InChI 1/C32H28ClN5O4/c1-32(18-39,19-40)38-16-24-11-27(33)29(12-28(24)41-17-22-10-21(13-34)14-35-15-22)42-31-26-9-5-8-25(30(26)36-20-37-31)23-6-3-2-4-7-23/h2-12,14-15,20,38-40H,16-19H2,1H3

InChI_3D 1S/C32H28ClN5O4/c1-32(18-39,19-40)38-16-24-11-27(33)29(12-28(24)41-17-22-10-21(13-34)14-35-15-22)42-31-26-9-5-8-25(30(26)36-20-37-31)23-6-3-2-4-7-23/h2-12,14-15,20,38-40H,16-19H2,1H3

AuxInfo 1/0/N:27,2,3,4,5,7,8,9,6,10,11,12,1,13,14,28,29,30,31,15,16,20,18,21,19,17,25,23,24,22,26,32,42,33,34,35,36,37,38,39,41,40/E:(3,4)(6,7)(18,19)(39,40)/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;d5;s3;d4;s5;;;;;;;s1d10s13;s6;d7s8;d9s18;s10d14;d11;d17s19;d12s21;s12;s11d24;s17;;s21;s20;;;s27s30s31;t1;d13s14;d15s22;s15d26;s28s32;s30;s31;s24s26;s23s29;s25;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s37;s38;s39;/rC:1.7246,-8.0002,0;.8679,4.5239,0;1.7354,4.0264,0;.0004,4.0264,0;;.8679,-.4977,0;1.7354,3.0212,0;.0004,3.0212,0;0,1.0056,0;2.5901,-6.4991,0;5.2047,-2.0042,0;3.4667,-3.0042,0;.855,-6.4962,0;1.7248,-4.9951,0;3.4735,1.0079,0;1.7247,-7.0002,0;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;4.3327,-3.5043,0;3.4697,-1.999,0;4.3387,-1.4939,0;2.6038,-.4989,0;5.9247,-5.0127,0;6.0654,-3.5133,0;3.4621,-5.0017,0;6.9203,-6.0171,0;7.9247,-5.0216,0;6.9247,-5.0171,0;1.7244,-9.0002,0;.8506,-5.4911,0;2.6012,1.5123,0;3.4748,.0023,0;6.9292,-4.0172,0;6.9158,-7.0171,0;8.9247,-5.0261,0;2.6037,-1.4989,0;4.3296,-4.5043,0;4.3418,-.4939,0;.8679,5.0239,0;2.1681,4.277,0;-.4322,4.277,0;-.4326,-.2506,0;.8677,-.9977,0;2.1691,2.7725,0;-.4333,2.7725,0;-.4337,1.2543,0;3.0227,-6.7497,0;5.6392,-1.7568,0;3.0333,-3.2535,0;.4223,-6.7468,0;1.7271,-4.4951,0;3.9064,1.258,0;5.927,-4.5127,0;5.9225,-5.5127,0;5.4248,-5.0104,0;5.8135,-3.9452,0;6.3174,-3.0814,0;3.7108,-5.4354,0;3.2134,-4.5679,0;6.4203,-6.0149,0;7.4203,-6.0194,0;7.927,-4.5216,0;7.9225,-5.5216,0;7.3633,-3.7691,0;6.4817,-7.2652,0;9.1767,-4.5942,0;

Duplicates CHEMBL5193839_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193839_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193839_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193839_p0.sdf

Formula	C₃₂H₂₈ClN₅O₄
MW	582.06
InChIKey	IQSQZEQNCMFYHX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.23
logP	5.81198
PSA	133.41
MR	159.346
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.62392
PM7_Total_Energy_ev	-6684.21337
PM7_Electronic_Energy_ev	-65457.0595
PM7_Dipole_Debye	7.10674
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.225
PM7_LUMO_Energy_ev	-1.452
PM7_COSMO_Area_square_ang	550.04
PM7_COSMO_Volue_cubic_ang	687.64
PM7_Electron_Affinity_ev	1.452
PM7_Ionization_Energy_ev	9.225
PM7_Energy_Gap_ev	7.773
PM7_Global_Hardness_ev	3.8865
PM7_Global_Softness_ev	0.2573009134182426
PM7_Chemical_Potential_ev	-5.3385
PM7_Electronigativity_ev	5.3385
PM7_Back_Donation_Energy_ev	-0.971625
PM7_Electrophilicity_ev	3.6664842724816675
OPENEYE_Name	5-[[4-chloro-2-[[[2-hydroxy-1-(hydroxymethyl)-1-methyl-ethyl]amino]methyl]-5-(8-phenylquinazolin-4-yl)oxy-phenoxy]methyl]pyridine-3-carbonitrile
SMILES	C(#N)c1cc(cnc1)COc2cc(c(cc2CNC(C)(CO)CO)Cl)Oc3c4cccc(c4ncn3)c5ccccc5
Canonical_SMILES	OCC(NCc1cc(Cl)c(cc1OCc1cncc(c1)C#N)Oc1ncnc2c1cccc2c1ccccc1)(CO)C
InChI	1/C32H28ClN5O4/c1-32(18-39,19-40)38-16-24-11-27(33)29(12-28(24)41-17-22-10-21(13-34)14-35-15-22)42-31-26-9-5-8-25(30(26)36-20-37-31)23-6-3-2-4-7-23/h2-12,14-15,20,38-40H,16-19H2,1H3
InChI_3D	1S/C32H28ClN5O4/c1-32(18-39,19-40)38-16-24-11-27(33)29(12-28(24)41-17-22-10-21(13-34)14-35-15-22)42-31-26-9-5-8-25(30(26)36-20-37-31)23-6-3-2-4-7-23/h2-12,14-15,20,38-40H,16-19H2,1H3
AuxInfo	1/0/N:27,2,3,4,5,7,8,9,6,10,11,12,1,13,14,28,29,30,31,15,16,20,18,21,19,17,25,23,24,22,26,32,42,33,34,35,36,37,38,39,41,40/E:(3,4)(6,7)(18,19)(39,40)/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;d5;s3;d4;s5;;;;;;;s1d10s13;s6;d7s8;d9s18;s10d14;d11;d17s19;d12s21;s12;s11d24;s17;;s21;s20;;;s27s30s31;t1;d13s14;d15s22;s15d26;s28s32;s30;s31;s24s26;s23s29;s25;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s37;s38;s39;/rC:1.7246,-8.0002,0;.8679,4.5239,0;1.7354,4.0264,0;.0004,4.0264,0;;.8679,-.4977,0;1.7354,3.0212,0;.0004,3.0212,0;0,1.0056,0;2.5901,-6.4991,0;5.2047,-2.0042,0;3.4667,-3.0042,0;.855,-6.4962,0;1.7248,-4.9951,0;3.4735,1.0079,0;1.7247,-7.0002,0;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;4.3327,-3.5043,0;3.4697,-1.999,0;4.3387,-1.4939,0;2.6038,-.4989,0;5.9247,-5.0127,0;6.0654,-3.5133,0;3.4621,-5.0017,0;6.9203,-6.0171,0;7.9247,-5.0216,0;6.9247,-5.0171,0;1.7244,-9.0002,0;.8506,-5.4911,0;2.6012,1.5123,0;3.4748,.0023,0;6.9292,-4.0172,0;6.9158,-7.0171,0;8.9247,-5.0261,0;2.6037,-1.4989,0;4.3296,-4.5043,0;4.3418,-.4939,0;.8679,5.0239,0;2.1681,4.277,0;-.4322,4.277,0;-.4326,-.2506,0;.8677,-.9977,0;2.1691,2.7725,0;-.4333,2.7725,0;-.4337,1.2543,0;3.0227,-6.7497,0;5.6392,-1.7568,0;3.0333,-3.2535,0;.4223,-6.7468,0;1.7271,-4.4951,0;3.9064,1.258,0;5.927,-4.5127,0;5.9225,-5.5127,0;5.4248,-5.0104,0;5.8135,-3.9452,0;6.3174,-3.0814,0;3.7108,-5.4354,0;3.2134,-4.5679,0;6.4203,-6.0149,0;7.4203,-6.0194,0;7.927,-4.5216,0;7.9225,-5.5216,0;7.3633,-3.7691,0;6.4817,-7.2652,0;9.1767,-4.5942,0;
Duplicates	CHEMBL5193839_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193839_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193839_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193839_p0.sdf