CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199894_p7 (2542886)

Formula C₂₃H₂₄ClFN₅O₂

MW 456.93

InChIKey UTFCQSNTRJJDCY-WMTCIYPXNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.44

logP 5.4107

PSA 80.58

MR 128.882

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 121.3132

PM7_Total_Energy_ev -5395.31518

PM7_Electronic_Energy_ev -44002.45464

PM7_Dipole_Debye 34.6484

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.453

PM7_LUMO_Energy_ev -4.753

PM7_COSMO_Area_square_ang 464.03

PM7_COSMO_Volue_cubic_ang 516

PM7_Electron_Affinity_ev 4.753

PM7_Ionization_Energy_ev 10.453

PM7_Energy_Gap_ev 5.7

PM7_Global_Hardness_ev 2.85

PM7_Global_Softness_ev 0.3508771929824561

PM7_Chemical_Potential_ev -7.603

PM7_Electronigativity_ev 7.603

PM7_Back_Donation_Energy_ev -0.7125

PM7_Electrophilicity_ev 10.141334912280701

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

SMILES c1cc(c(cc1Nc2c3cc(c(cc3ncn2)OC)NC(=O)C=C[NH+]4CCCCC4)Cl)F

Canonical_SMILES COc1cc2ncnc(c2cc1NC(=O)/C=C/[NH+]1CCCCC1)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)/p+1/fC23H24ClFN5O2/h28-30H/q+1

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)/p+1/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:56nCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOFClHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/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;-3.923,-5.7713,0;-2.9383,-5.5971,0;-4.5707,-5.0093,0;-2.5977,-4.6513,0;-4.2301,-4.0635,0;-.8704,2.5031,0;2.6012,1.5123,0;3.4748,.0023,0;-3.2419,-3.8798,0;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;-4.3549,-6.0232,0;-3.7509,-6.2407,0;-2.9375,-6.0971,0;-2.4457,-5.6827,0;-5.0048,-4.7612,0;-4.89,-5.394,0;-2.1644,-4.9007,0;-2.2761,-4.2685,0;-4.2338,-3.5635,0;-4.723,-3.9794,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;2.1707,-1.7489,0;-1.2987,-.2519,0;-3.4155,-3.4108,0;

Duplicates CHEMBL5199894_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199894_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199894_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199894_p7.sdf

Formula	C₂₃H₂₄ClFN₅O₂
MW	456.93
InChIKey	UTFCQSNTRJJDCY-WMTCIYPXNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.44
logP	5.4107
PSA	80.58
MR	128.882
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	121.3132
PM7_Total_Energy_ev	-5395.31518
PM7_Electronic_Energy_ev	-44002.45464
PM7_Dipole_Debye	34.6484
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.453
PM7_LUMO_Energy_ev	-4.753
PM7_COSMO_Area_square_ang	464.03
PM7_COSMO_Volue_cubic_ang	516
PM7_Electron_Affinity_ev	4.753
PM7_Ionization_Energy_ev	10.453
PM7_Energy_Gap_ev	5.7
PM7_Global_Hardness_ev	2.85
PM7_Global_Softness_ev	0.3508771929824561
PM7_Chemical_Potential_ev	-7.603
PM7_Electronigativity_ev	7.603
PM7_Back_Donation_Energy_ev	-0.7125
PM7_Electrophilicity_ev	10.141334912280701
OPENEYE_Name	(~{E})-~{N}-[4-(3-chloro-4-fluoro-anilino)-7-methoxy-quinazolin-6-yl]-3-piperidin-1-ium-1-yl-prop-2-enamide
SMILES	c1cc(c(cc1Nc2c3cc(c(cc3ncn2)OC)NC(=O)C=C[NH+]4CCCCC4)Cl)F
Canonical_SMILES	COc1cc2ncnc(c2cc1NC(=O)/C=C/[NH+]1CCCCC1)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)/p+1/fC23H24ClFN5O2/h28-30H/q+1
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)/p+1/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:56nCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOFClHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/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;-3.923,-5.7713,0;-2.9383,-5.5971,0;-4.5707,-5.0093,0;-2.5977,-4.6513,0;-4.2301,-4.0635,0;-.8704,2.5031,0;2.6012,1.5123,0;3.4748,.0023,0;-3.2419,-3.8798,0;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;-4.3549,-6.0232,0;-3.7509,-6.2407,0;-2.9375,-6.0971,0;-2.4457,-5.6827,0;-5.0048,-4.7612,0;-4.89,-5.394,0;-2.1644,-4.9007,0;-2.2761,-4.2685,0;-4.2338,-3.5635,0;-4.723,-3.9794,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;2.1707,-1.7489,0;-1.2987,-.2519,0;-3.4155,-3.4108,0;
Duplicates	CHEMBL5199894_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199894_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199894_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199894_p7.sdf