CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195439 (2538160)

Formula C₂₆H₂₃ClFN₅O₂

MW 491.95

InChIKey SEEWMPGIDIHTDI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 63

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.83

logP 4.8694

PSA 73.26

MR 134.587

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.1019

PM7_Total_Energy_ev -5754.48345

PM7_Electronic_Energy_ev -50110.98828

PM7_Dipole_Debye 4.59365

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.564

PM7_LUMO_Energy_ev -1.352

PM7_COSMO_Area_square_ang 474.01

PM7_COSMO_Volue_cubic_ang 551.48

PM7_Electron_Affinity_ev 1.352

PM7_Ionization_Energy_ev 8.564

PM7_Energy_Gap_ev 7.212

PM7_Global_Hardness_ev 3.606

PM7_Global_Softness_ev 0.2773155851358846

PM7_Chemical_Potential_ev -4.958

PM7_Electronigativity_ev 4.958

PM7_Back_Donation_Energy_ev -0.9015

PM7_Electrophilicity_ev 3.408453133666112

OPENEYE_Name 4-[4-[4-chloro-2-fluoro-5-[1-(6-methoxypyridazin-3-yl)cyclopropyl]phenyl]quinazolin-7-yl]morpholine

SMILES c1cc(cc2c1c(ncn2)c3cc(c(cc3F)Cl)C4(CC4)c5ccc(nn5)OC)N6CCOCC6

Canonical_SMILES COc1ccc(nn1)C1(CC1)c1cc(c(cc1Cl)F)c1ncnc2c1ccc(c2)N1CCOCC1

InChI 1/C26H23ClFN5O2/c1-34-24-5-4-23(31-32-24)26(6-7-26)19-13-18(21(28)14-20(19)27)25-17-3-2-16(12-22(17)29-15-30-25)33-8-10-35-11-9-33/h2-5,12-15H,6-11H2,1H3

InChI_3D 1S/C26H23ClFN5O2/c1-34-24-5-4-23(31-32-24)26(6-7-26)19-13-18(21(28)14-20(19)27)25-17-3-2-16(12-22(17)29-15-30-25)33-8-10-35-11-9-33/h2-5,12-15H,6-11H2,1H3

AuxInfo 1/0/N:26,2,1,3,4,19,20,21,22,23,24,6,5,7,8,13,9,10,11,15,14,12,17,18,16,25,35,34,27,28,29,30,31,33,32/E:(6,7)(8,9)(10,11)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;;s1;d5;s5;s6d9;s2d6;d7s10;s7d11;s9s10;s3;s4;;s19;;;s21;s22;s11s17s19s20;;d8s12;s8d16;d17;d18s29;s13s21s22;s23s24;s18s26;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s26;s26;/rC:.8679,-.4977,0;;7.1008,-3.4546,0;7.742,-2.6872,0;3.4711,-2.7465,0;.8679,1.5135,0;1.7361,-3.7515,0;3.4735,1.0079,0;1.7371,0,0;2.6037,-2.2489,0;3.4711,-3.7517,0;1.7358,1.0056,0;0,1.0056,0;1.7361,-2.7463,0;2.6035,-4.2593,0;2.6038,-.4989,0;6.1111,-3.2793,0;7.4033,-1.7464,0;4.6498,-5.565,0;5.6342,-5.3889,0;-1.7306,.998,0;-.8675,2.5031,0;-2.6026,1.498,0;-1.7395,3.0031,0;4.9891,-4.6223,0;7.7077,-.0413,0;2.6012,1.5123,0;3.4748,.0023,0;5.7626,-2.3367,0;6.4136,-1.5711,0;-.8675,1.5031,0;-2.6115,2.5031,0;8.0477,-.9817,0;.8709,-2.245,0;2.6034,-5.2593,0;.8677,-.9977,0;-.4326,-.2506,0;7.2721,-3.9243,0;8.2344,-2.7744,0;3.9038,-2.4959,0;.8679,2.0135,0;1.3023,-4.0002,0;3.9064,1.258,0;4.6513,-6.065,0;4.1571,-5.4798,0;6.0668,-5.1381,0;5.8062,-5.8584,0;-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;7.2375,-.2113,0;8.1779,.1288,0;7.5377,.4289,0;

Duplicates CHEMBL5195439

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195439.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195439.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195439.sdf

Formula	C₂₆H₂₃ClFN₅O₂
MW	491.95
InChIKey	SEEWMPGIDIHTDI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	63
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.83
logP	4.8694
PSA	73.26
MR	134.587
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.1019
PM7_Total_Energy_ev	-5754.48345
PM7_Electronic_Energy_ev	-50110.98828
PM7_Dipole_Debye	4.59365
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.564
PM7_LUMO_Energy_ev	-1.352
PM7_COSMO_Area_square_ang	474.01
PM7_COSMO_Volue_cubic_ang	551.48
PM7_Electron_Affinity_ev	1.352
PM7_Ionization_Energy_ev	8.564
PM7_Energy_Gap_ev	7.212
PM7_Global_Hardness_ev	3.606
PM7_Global_Softness_ev	0.2773155851358846
PM7_Chemical_Potential_ev	-4.958
PM7_Electronigativity_ev	4.958
PM7_Back_Donation_Energy_ev	-0.9015
PM7_Electrophilicity_ev	3.408453133666112
OPENEYE_Name	4-[4-[4-chloro-2-fluoro-5-[1-(6-methoxypyridazin-3-yl)cyclopropyl]phenyl]quinazolin-7-yl]morpholine
SMILES	c1cc(cc2c1c(ncn2)c3cc(c(cc3F)Cl)C4(CC4)c5ccc(nn5)OC)N6CCOCC6
Canonical_SMILES	COc1ccc(nn1)C1(CC1)c1cc(c(cc1Cl)F)c1ncnc2c1ccc(c2)N1CCOCC1
InChI	1/C26H23ClFN5O2/c1-34-24-5-4-23(31-32-24)26(6-7-26)19-13-18(21(28)14-20(19)27)25-17-3-2-16(12-22(17)29-15-30-25)33-8-10-35-11-9-33/h2-5,12-15H,6-11H2,1H3
InChI_3D	1S/C26H23ClFN5O2/c1-34-24-5-4-23(31-32-24)26(6-7-26)19-13-18(21(28)14-20(19)27)25-17-3-2-16(12-22(17)29-15-30-25)33-8-10-35-11-9-33/h2-5,12-15H,6-11H2,1H3
AuxInfo	1/0/N:26,2,1,3,4,19,20,21,22,23,24,6,5,7,8,13,9,10,11,15,14,12,17,18,16,25,35,34,27,28,29,30,31,33,32/E:(6,7)(8,9)(10,11)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;;s1;d5;s5;s6d9;s2d6;d7s10;s7d11;s9s10;s3;s4;;s19;;;s21;s22;s11s17s19s20;;d8s12;s8d16;d17;d18s29;s13s21s22;s23s24;s18s26;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s26;s26;/rC:.8679,-.4977,0;;7.1008,-3.4546,0;7.742,-2.6872,0;3.4711,-2.7465,0;.8679,1.5135,0;1.7361,-3.7515,0;3.4735,1.0079,0;1.7371,0,0;2.6037,-2.2489,0;3.4711,-3.7517,0;1.7358,1.0056,0;0,1.0056,0;1.7361,-2.7463,0;2.6035,-4.2593,0;2.6038,-.4989,0;6.1111,-3.2793,0;7.4033,-1.7464,0;4.6498,-5.565,0;5.6342,-5.3889,0;-1.7306,.998,0;-.8675,2.5031,0;-2.6026,1.498,0;-1.7395,3.0031,0;4.9891,-4.6223,0;7.7077,-.0413,0;2.6012,1.5123,0;3.4748,.0023,0;5.7626,-2.3367,0;6.4136,-1.5711,0;-.8675,1.5031,0;-2.6115,2.5031,0;8.0477,-.9817,0;.8709,-2.245,0;2.6034,-5.2593,0;.8677,-.9977,0;-.4326,-.2506,0;7.2721,-3.9243,0;8.2344,-2.7744,0;3.9038,-2.4959,0;.8679,2.0135,0;1.3023,-4.0002,0;3.9064,1.258,0;4.6513,-6.065,0;4.1571,-5.4798,0;6.0668,-5.1381,0;5.8062,-5.8584,0;-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;7.2375,-.2113,0;8.1779,.1288,0;7.5377,.4289,0;
Duplicates	CHEMBL5195439
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195439.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195439.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195439.sdf