CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186964 (2528846)

Formula C₂₃H₂₀ClFN₆O₂

MW 466.9

InChIKey ZUBQVUYKRPMMEY-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 4.6061

PSA 85.29

MR 127.295

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.85632

PM7_Total_Energy_ev -5532.24952

PM7_Electronic_Energy_ev -46125.69915

PM7_Dipole_Debye 5.5302

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.499

PM7_LUMO_Energy_ev -1.225

PM7_COSMO_Area_square_ang 449.93

PM7_COSMO_Volue_cubic_ang 515.63

PM7_Electron_Affinity_ev 1.225

PM7_Ionization_Energy_ev 8.499

PM7_Energy_Gap_ev 7.274

PM7_Global_Hardness_ev 3.637

PM7_Global_Softness_ev 0.27495188342040144

PM7_Chemical_Potential_ev -4.862

PM7_Electronigativity_ev 4.862

PM7_Back_Donation_Energy_ev -0.90925

PM7_Electrophilicity_ev 3.24979983502887

OPENEYE_Name ~{N}-[2-chloro-4-fluoro-5-(7-morpholinoquinazolin-4-yl)phenyl]-6-methoxy-pyridazin-3-amine

SMILES c1cc(cc2c1c(ncn2)c3cc(c(cc3F)Cl)Nc4ccc(nn4)OC)N5CCOCC5

Canonical_SMILES COc1ccc(nn1)Nc1cc(c(cc1Cl)F)c1ncnc2c1ccc(c2)N1CCOCC1

InChI 1/C23H20ClFN6O2/c1-32-22-5-4-21(29-30-22)28-20-11-16(18(25)12-17(20)24)23-15-3-2-14(10-19(15)26-13-27-23)31-6-8-33-9-7-31/h2-5,10-13H,6-9H2,1H3,(H,28,29)/f/h28H

InChI_3D 1S/C23H20ClFN6O2/c1-32-22-5-4-21(29-30-22)28-20-11-16(18(25)12-17(20)24)23-15-3-2-14(10-19(15)26-13-27-23)31-6-8-33-9-7-31/h2-5,10-13H,6-9H2,1H3,(H,28,29)

AuxInfo 1/1/N:23,2,1,3,4,19,20,21,22,6,5,7,8,12,9,10,15,14,11,13,17,18,16,33,32,24,25,29,26,27,28,31,30/E:(6,7)(8,9)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFClHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;;s1;d5;s6d9;s2d6;s5;d7s10;s7d13;s9s10;s3;s4;;;s19;s20;;d8s11;s8d16;d17;d18s26;s12s19s20;s13s17;s21s22;s18s23;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s29;/rC:.8679,-.4977,0;;-.8665,-4.2487,0;-1.7311,-3.7462,0;1.7361,-2.7463,0;.8679,1.5135,0;3.4711,-3.7517,0;3.4735,1.0079,0;1.7371,0,0;2.6037,-2.2489,0;1.7358,1.0056,0;0,1.0056,0;1.7361,-3.7515,0;3.4711,-2.7465,0;2.6035,-4.2593,0;2.6038,-.4989,0;.004,-3.7463,0;-1.7337,-2.7462,0;-1.7306,.998,0;-.8675,2.5031,0;-2.6026,1.498,0;-1.7395,3.0031,0;-3.4657,-2.7484,0;2.6012,1.5123,0;3.4748,.0023,0;.01,-2.7414,0;-.8632,-2.2438,0;-.8675,1.5031,0;.8685,-4.2489,0;-2.6115,2.5031,0;-2.6003,-2.2473,0;4.3365,-2.2453,0;2.6034,-5.2593,0;.8677,-.9977,0;-.4326,-.2506,0;-.8673,-4.7487,0;-2.1641,-3.9962,0;1.3035,-2.4957,0;.8679,2.0135,0;3.9048,-4.0004,0;3.9064,1.258,0;-1.4074,.6165,0;-2.0505,.6137,0;-.6974,2.9733,0;-.375,2.4168,0;-2.7713,1.0274,0;-3.0956,1.5815,0;-2.0605,3.3865,0;-1.4185,3.3865,0;-3.7163,-2.3157,0;-3.2152,-3.1811,0;-3.8984,-2.9989,0;.867,-4.7489,0;

Duplicates CHEMBL5186964

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186964.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186964.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186964.sdf

Formula	C₂₃H₂₀ClFN₆O₂
MW	466.9
InChIKey	ZUBQVUYKRPMMEY-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	4.6061
PSA	85.29
MR	127.295
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.85632
PM7_Total_Energy_ev	-5532.24952
PM7_Electronic_Energy_ev	-46125.69915
PM7_Dipole_Debye	5.5302
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.499
PM7_LUMO_Energy_ev	-1.225
PM7_COSMO_Area_square_ang	449.93
PM7_COSMO_Volue_cubic_ang	515.63
PM7_Electron_Affinity_ev	1.225
PM7_Ionization_Energy_ev	8.499
PM7_Energy_Gap_ev	7.274
PM7_Global_Hardness_ev	3.637
PM7_Global_Softness_ev	0.27495188342040144
PM7_Chemical_Potential_ev	-4.862
PM7_Electronigativity_ev	4.862
PM7_Back_Donation_Energy_ev	-0.90925
PM7_Electrophilicity_ev	3.24979983502887
OPENEYE_Name	~{N}-[2-chloro-4-fluoro-5-(7-morpholinoquinazolin-4-yl)phenyl]-6-methoxy-pyridazin-3-amine
SMILES	c1cc(cc2c1c(ncn2)c3cc(c(cc3F)Cl)Nc4ccc(nn4)OC)N5CCOCC5
Canonical_SMILES	COc1ccc(nn1)Nc1cc(c(cc1Cl)F)c1ncnc2c1ccc(c2)N1CCOCC1
InChI	1/C23H20ClFN6O2/c1-32-22-5-4-21(29-30-22)28-20-11-16(18(25)12-17(20)24)23-15-3-2-14(10-19(15)26-13-27-23)31-6-8-33-9-7-31/h2-5,10-13H,6-9H2,1H3,(H,28,29)/f/h28H
InChI_3D	1S/C23H20ClFN6O2/c1-32-22-5-4-21(29-30-22)28-20-11-16(18(25)12-17(20)24)23-15-3-2-14(10-19(15)26-13-27-23)31-6-8-33-9-7-31/h2-5,10-13H,6-9H2,1H3,(H,28,29)
AuxInfo	1/1/N:23,2,1,3,4,19,20,21,22,6,5,7,8,12,9,10,15,14,11,13,17,18,16,33,32,24,25,29,26,27,28,31,30/E:(6,7)(8,9)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFClHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;;s1;d5;s6d9;s2d6;s5;d7s10;s7d13;s9s10;s3;s4;;;s19;s20;;d8s11;s8d16;d17;d18s26;s12s19s20;s13s17;s21s22;s18s23;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s29;/rC:.8679,-.4977,0;;-.8665,-4.2487,0;-1.7311,-3.7462,0;1.7361,-2.7463,0;.8679,1.5135,0;3.4711,-3.7517,0;3.4735,1.0079,0;1.7371,0,0;2.6037,-2.2489,0;1.7358,1.0056,0;0,1.0056,0;1.7361,-3.7515,0;3.4711,-2.7465,0;2.6035,-4.2593,0;2.6038,-.4989,0;.004,-3.7463,0;-1.7337,-2.7462,0;-1.7306,.998,0;-.8675,2.5031,0;-2.6026,1.498,0;-1.7395,3.0031,0;-3.4657,-2.7484,0;2.6012,1.5123,0;3.4748,.0023,0;.01,-2.7414,0;-.8632,-2.2438,0;-.8675,1.5031,0;.8685,-4.2489,0;-2.6115,2.5031,0;-2.6003,-2.2473,0;4.3365,-2.2453,0;2.6034,-5.2593,0;.8677,-.9977,0;-.4326,-.2506,0;-.8673,-4.7487,0;-2.1641,-3.9962,0;1.3035,-2.4957,0;.8679,2.0135,0;3.9048,-4.0004,0;3.9064,1.258,0;-1.4074,.6165,0;-2.0505,.6137,0;-.6974,2.9733,0;-.375,2.4168,0;-2.7713,1.0274,0;-3.0956,1.5815,0;-2.0605,3.3865,0;-1.4185,3.3865,0;-3.7163,-2.3157,0;-3.2152,-3.1811,0;-3.8984,-2.9989,0;.867,-4.7489,0;
Duplicates	CHEMBL5186964
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186964.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186964.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186964.sdf