CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11963_p0 (9686)

Formula C₂₄H₂₅ClFN₅O₂

MW 469.95

InChIKey LVXJQMNHJWSHET-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.86

logP 5.239

PSA 79.38

MR 132.726

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.97639

PM7_Total_Energy_ev -5538.24481

PM7_Electronic_Energy_ev -45559.5726

PM7_Dipole_Debye 11.05893

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.622

PM7_LUMO_Energy_ev -1.347

PM7_COSMO_Area_square_ang 480.37

PM7_COSMO_Volue_cubic_ang 532.99

PM7_Electron_Affinity_ev 1.347

PM7_Ionization_Energy_ev 8.622

PM7_Energy_Gap_ev 7.275

PM7_Global_Hardness_ev 3.6375

PM7_Global_Softness_ev 0.27491408934707906

PM7_Chemical_Potential_ev -4.9845

PM7_Electronigativity_ev 4.9845

PM7_Back_Donation_Energy_ev -0.909375

PM7_Electrophilicity_ev 3.4151532989690723

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

SMILES c1cc(c(cc1Nc2c3cc(c(cc3ncn2)OC)NC(=O)C=CCN4CCCCC4)Cl)F

Canonical_SMILES COc1cc2ncnc(c2cc1NC(=O)/C=C/CN1CCCCC1)Nc1ccc(c(c1)Cl)F

InChI 1/C24H25ClFN5O2/c1-33-22-14-20-17(24(28-15-27-20)29-16-7-8-19(26)18(25)12-16)13-21(22)30-23(32)6-5-11-31-9-3-2-4-10-31/h5-8,12-15H,2-4,9-11H2,1H3,(H,30,32)(H,27,28,29)/f/h29-30H

InChI_3D 1S/C24H25ClFN5O2/c1-33-22-14-20-17(24(28-15-27-20)29-16-7-8-19(26)18(25)12-16)13-21(22)30-23(32)6-5-11-31-9-3-2-4-10-31/h5-8,12-15H,2-4,9-11H2,1H3,(H,30,32)(H,27,28,29)/b6-5+

AuxInfo 1/1/N:23,18,19,20,16,15,1,2,21,22,24,5,3,4,6,9,7,13,12,8,10,11,17,14,33,32,25,26,28,29,27,30,31/E:(3,4)(9,10)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;d4s7;s1d5;s3;s4d10;s2;s5d12;s7;;w15;s15;;s18;s18;s19;s20;;s16;d6s8;s6d14;s21s22s24;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;s24;s24;s28;s29;/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;-5.1978,-5.0128,0;-4.3325,-5.5141,0;-5.2022,-4.0128,0;-3.4627,-5.0102,0;-4.3324,-3.5089,0;-.8704,2.5031,0;-2.5929,-3.5038,0;2.6012,1.5123,0;3.4748,.0023,0;-3.4582,-4.0051,0;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;-5.6904,-4.9272,0;-5.3686,-5.4827,0;-4.6541,-5.8969,0;-4.0109,-5.8969,0;-5.3743,-3.5434,0;-5.6943,-4.1013,0;-3.2919,-5.4801,0;-2.9701,-4.9246,0;-4.0131,-3.1242,0;-4.6551,-3.127,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;-2.8436,-3.0712,0;-2.3423,-3.9364,0;2.1707,-1.7489,0;-1.2987,-.2519,0;

Duplicates DB11963_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11963_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11963_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11963_p0.sdf

Formula	C₂₄H₂₅ClFN₅O₂
MW	469.95
InChIKey	LVXJQMNHJWSHET-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.86
logP	5.239
PSA	79.38
MR	132.726
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.97639
PM7_Total_Energy_ev	-5538.24481
PM7_Electronic_Energy_ev	-45559.5726
PM7_Dipole_Debye	11.05893
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.622
PM7_LUMO_Energy_ev	-1.347
PM7_COSMO_Area_square_ang	480.37
PM7_COSMO_Volue_cubic_ang	532.99
PM7_Electron_Affinity_ev	1.347
PM7_Ionization_Energy_ev	8.622
PM7_Energy_Gap_ev	7.275
PM7_Global_Hardness_ev	3.6375
PM7_Global_Softness_ev	0.27491408934707906
PM7_Chemical_Potential_ev	-4.9845
PM7_Electronigativity_ev	4.9845
PM7_Back_Donation_Energy_ev	-0.909375
PM7_Electrophilicity_ev	3.4151532989690723
OPENEYE_Name	(~{E})-~{N}-[4-(3-chloro-4-fluoro-anilino)-7-methoxy-quinazolin-6-yl]-4-(1-piperidyl)but-2-enamide
SMILES	c1cc(c(cc1Nc2c3cc(c(cc3ncn2)OC)NC(=O)C=CCN4CCCCC4)Cl)F
Canonical_SMILES	COc1cc2ncnc(c2cc1NC(=O)/C=C/CN1CCCCC1)Nc1ccc(c(c1)Cl)F
InChI	1/C24H25ClFN5O2/c1-33-22-14-20-17(24(28-15-27-20)29-16-7-8-19(26)18(25)12-16)13-21(22)30-23(32)6-5-11-31-9-3-2-4-10-31/h5-8,12-15H,2-4,9-11H2,1H3,(H,30,32)(H,27,28,29)/f/h29-30H
InChI_3D	1S/C24H25ClFN5O2/c1-33-22-14-20-17(24(28-15-27-20)29-16-7-8-19(26)18(25)12-16)13-21(22)30-23(32)6-5-11-31-9-3-2-4-10-31/h5-8,12-15H,2-4,9-11H2,1H3,(H,30,32)(H,27,28,29)/b6-5+
AuxInfo	1/1/N:23,18,19,20,16,15,1,2,21,22,24,5,3,4,6,9,7,13,12,8,10,11,17,14,33,32,25,26,28,29,27,30,31/E:(3,4)(9,10)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;d4s7;s1d5;s3;s4d10;s2;s5d12;s7;;w15;s15;;s18;s18;s19;s20;;s16;d6s8;s6d14;s21s22s24;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;s24;s24;s28;s29;/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;-5.1978,-5.0128,0;-4.3325,-5.5141,0;-5.2022,-4.0128,0;-3.4627,-5.0102,0;-4.3324,-3.5089,0;-.8704,2.5031,0;-2.5929,-3.5038,0;2.6012,1.5123,0;3.4748,.0023,0;-3.4582,-4.0051,0;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;-5.6904,-4.9272,0;-5.3686,-5.4827,0;-4.6541,-5.8969,0;-4.0109,-5.8969,0;-5.3743,-3.5434,0;-5.6943,-4.1013,0;-3.2919,-5.4801,0;-2.9701,-4.9246,0;-4.0131,-3.1242,0;-4.6551,-3.127,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;-2.8436,-3.0712,0;-2.3423,-3.9364,0;2.1707,-1.7489,0;-1.2987,-.2519,0;
Duplicates	DB11963_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11963_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11963_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11963_p0.sdf