CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199894_p0 (2542885)

Formula C₂₃H₂₃ClFN₅O₂

MW 455.92

InChIKey UTFCQSNTRJJDCY-LKHHGCNMNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.44

logP 5.1965

PSA 79.38

MR 127.919

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.11592

PM7_Total_Energy_ev -5388.7728

PM7_Electronic_Energy_ev -43562.58716

PM7_Dipole_Debye 12.53491

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.37

PM7_LUMO_Energy_ev -1.173

PM7_COSMO_Area_square_ang 461.44

PM7_COSMO_Volue_cubic_ang 513.04

PM7_Electron_Affinity_ev 1.173

PM7_Ionization_Energy_ev 8.37

PM7_Energy_Gap_ev 7.197

PM7_Global_Hardness_ev 3.5985

PM7_Global_Softness_ev 0.2778935667639294

PM7_Chemical_Potential_ev -4.7715

PM7_Electronigativity_ev 4.7715

PM7_Back_Donation_Energy_ev -0.899625

PM7_Electrophilicity_ev 3.1634309087119634

OPENEYE_Name (~{E})-~{N}-[4-(3-chloro-4-fluoro-anilino)-7-methoxy-quinazolin-6-yl]-3-(1-piperidyl)prop-2-enamide

SMILES c1cc(c(cc1Nc2c3cc(c(cc3ncn2)OC)NC(=O)C=CN4CCCCC4)Cl)F

Canonical_SMILES COc1cc2ncnc(c2cc1NC(=O)/C=C/N1CCCCC1)Nc1ccc(c(c1)Cl)F

InChI 1/C23H23ClFN5O2/c1-32-21-13-19-16(12-20(21)29-22(31)7-10-30-8-3-2-4-9-30)23(27-14-26-19)28-15-5-6-18(25)17(24)11-15/h5-7,10-14H,2-4,8-9H2,1H3,(H,29,31)(H,26,27,28)/f/h28-29H

InChI_3D 1S/C23H23ClFN5O2/c1-32-21-13-19-16(12-20(21)29-22(31)7-10-30-8-3-2-4-9-30)23(27-14-26-19)28-15-5-6-18(25)17(24)11-15/h5-7,10-14H,2-4,8-9H2,1H3,(H,29,31)(H,26,27,28)/b10-7+

AuxInfo 1/1/N:23,18,19,20,1,2,15,21,22,16,5,3,4,6,9,7,13,12,8,10,11,17,14,32,31,24,25,27,28,26,29,30/E:(3,4)(8,9)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;d4s7;s1d5;s3;s4d10;s2;s5d12;s7;;w15;s15;;s18;s18;s19;s20;;d6s8;s6d14;s16s21s22;s9s14;s10s17;d17;s11s23;s12;s13;s1;s2;s3;s4;s5;s6;s15;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s27;s28;/rC:4.3365,-1.5003,0;5.2047,-1.9966,0;.8679,-.4977,0;.8679,1.5135,0;3.4711,-3.0042,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;3.4697,-1.999,0;;0,1.0056,0;5.2061,-3.0018,0;4.3393,-3.5107,0;2.6038,-.4989,0;-1.7291,-2.0025,0;-1.7277,-3.0025,0;-.8638,-1.5013,0;-4.3325,-4.5115,0;-3.4672,-5.0128,0;-4.3369,-3.5115,0;-2.5974,-4.5089,0;-3.4671,-3.0077,0;-.8704,2.5031,0;2.6012,1.5123,0;3.4748,.0023,0;-2.5929,-3.5038,0;2.6037,-1.4989,0;-.8653,-.5013,0;.0029,-2,0;-.8675,1.5031,0;6.0743,-3.498,0;4.3407,-4.5107,0;4.3358,-1.0003,0;5.637,-1.7454,0;.8677,-.9977,0;.8679,2.0135,0;3.0377,-3.2535,0;3.9064,1.258,0;-2.1625,-1.7532,0;-1.2943,-3.2519,0;-4.8251,-4.4259,0;-4.5033,-4.9815,0;-3.7888,-5.3957,0;-3.1456,-5.3957,0;-4.5091,-3.0421,0;-4.829,-3.6,0;-2.4266,-4.9789,0;-2.1048,-4.4233,0;-3.1478,-2.6229,0;-3.7898,-2.6257,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;2.1707,-1.7489,0;-1.2987,-.2519,0;

Duplicates CHEMBL5199894_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199894_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199894_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199894_p0.sdf

Formula	C₂₃H₂₃ClFN₅O₂
MW	455.92
InChIKey	UTFCQSNTRJJDCY-LKHHGCNMNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.44
logP	5.1965
PSA	79.38
MR	127.919
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.11592
PM7_Total_Energy_ev	-5388.7728
PM7_Electronic_Energy_ev	-43562.58716
PM7_Dipole_Debye	12.53491
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.37
PM7_LUMO_Energy_ev	-1.173
PM7_COSMO_Area_square_ang	461.44
PM7_COSMO_Volue_cubic_ang	513.04
PM7_Electron_Affinity_ev	1.173
PM7_Ionization_Energy_ev	8.37
PM7_Energy_Gap_ev	7.197
PM7_Global_Hardness_ev	3.5985
PM7_Global_Softness_ev	0.2778935667639294
PM7_Chemical_Potential_ev	-4.7715
PM7_Electronigativity_ev	4.7715
PM7_Back_Donation_Energy_ev	-0.899625
PM7_Electrophilicity_ev	3.1634309087119634
OPENEYE_Name	(~{E})-~{N}-[4-(3-chloro-4-fluoro-anilino)-7-methoxy-quinazolin-6-yl]-3-(1-piperidyl)prop-2-enamide
SMILES	c1cc(c(cc1Nc2c3cc(c(cc3ncn2)OC)NC(=O)C=CN4CCCCC4)Cl)F
Canonical_SMILES	COc1cc2ncnc(c2cc1NC(=O)/C=C/N1CCCCC1)Nc1ccc(c(c1)Cl)F
InChI	1/C23H23ClFN5O2/c1-32-21-13-19-16(12-20(21)29-22(31)7-10-30-8-3-2-4-9-30)23(27-14-26-19)28-15-5-6-18(25)17(24)11-15/h5-7,10-14H,2-4,8-9H2,1H3,(H,29,31)(H,26,27,28)/f/h28-29H
InChI_3D	1S/C23H23ClFN5O2/c1-32-21-13-19-16(12-20(21)29-22(31)7-10-30-8-3-2-4-9-30)23(27-14-26-19)28-15-5-6-18(25)17(24)11-15/h5-7,10-14H,2-4,8-9H2,1H3,(H,29,31)(H,26,27,28)/b10-7+
AuxInfo	1/1/N:23,18,19,20,1,2,15,21,22,16,5,3,4,6,9,7,13,12,8,10,11,17,14,32,31,24,25,27,28,26,29,30/E:(3,4)(8,9)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;d4s7;s1d5;s3;s4d10;s2;s5d12;s7;;w15;s15;;s18;s18;s19;s20;;d6s8;s6d14;s16s21s22;s9s14;s10s17;d17;s11s23;s12;s13;s1;s2;s3;s4;s5;s6;s15;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s27;s28;/rC:4.3365,-1.5003,0;5.2047,-1.9966,0;.8679,-.4977,0;.8679,1.5135,0;3.4711,-3.0042,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;3.4697,-1.999,0;;0,1.0056,0;5.2061,-3.0018,0;4.3393,-3.5107,0;2.6038,-.4989,0;-1.7291,-2.0025,0;-1.7277,-3.0025,0;-.8638,-1.5013,0;-4.3325,-4.5115,0;-3.4672,-5.0128,0;-4.3369,-3.5115,0;-2.5974,-4.5089,0;-3.4671,-3.0077,0;-.8704,2.5031,0;2.6012,1.5123,0;3.4748,.0023,0;-2.5929,-3.5038,0;2.6037,-1.4989,0;-.8653,-.5013,0;.0029,-2,0;-.8675,1.5031,0;6.0743,-3.498,0;4.3407,-4.5107,0;4.3358,-1.0003,0;5.637,-1.7454,0;.8677,-.9977,0;.8679,2.0135,0;3.0377,-3.2535,0;3.9064,1.258,0;-2.1625,-1.7532,0;-1.2943,-3.2519,0;-4.8251,-4.4259,0;-4.5033,-4.9815,0;-3.7888,-5.3957,0;-3.1456,-5.3957,0;-4.5091,-3.0421,0;-4.829,-3.6,0;-2.4266,-4.9789,0;-2.1048,-4.4233,0;-3.1478,-2.6229,0;-3.7898,-2.6257,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;2.1707,-1.7489,0;-1.2987,-.2519,0;
Duplicates	CHEMBL5199894_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199894_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199894_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199894_p0.sdf