CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05424_p0 (5436)

Formula C₂₄H₂₅ClFN₅O₃

MW 485.95

InChIKey OMZCMEYTWSXEPZ-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.59

logP 4.4754

PSA 88.61

MR 133.811

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.96685

PM7_Total_Energy_ev -5832.90442

PM7_Electronic_Energy_ev -50677.43492

PM7_Dipole_Debye 10.19536

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.646

PM7_LUMO_Energy_ev -1.379

PM7_COSMO_Area_square_ang 470.35

PM7_COSMO_Volue_cubic_ang 556.38

PM7_Electron_Affinity_ev 1.379

PM7_Ionization_Energy_ev 8.646

PM7_Energy_Gap_ev 7.267

PM7_Global_Hardness_ev 3.6335

PM7_Global_Softness_ev 0.27521673317737716

PM7_Chemical_Potential_ev -5.0125

PM7_Electronigativity_ev 5.0125

PM7_Back_Donation_Energy_ev -0.908375

PM7_Electrophilicity_ev 3.45743171184808

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

SMILES c1cc(c(cc1Nc2c3cc(c(cc3ncn2)OCCCN4CCOCC4)NC(=O)C=C)Cl)F

Canonical_SMILES C=CC(=O)Nc1cc2c(ncnc2cc1OCCCN1CCOCC1)Nc1ccc(c(c1)Cl)F

InChI 1/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29)/f/h29-30H

InChI_3D 1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29)

AuxInfo 1/1/N:15,16,22,1,2,23,18,19,24,20,21,5,3,4,6,9,7,13,12,8,10,11,17,14,34,33,25,26,28,29,27,30,31,32/E:(7,8)(10,11)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;d4s7;s1d5;s3;s4d10;s2;s5d12;s7;;d15;s16;;;s18;s19;;s22;s22;d6s8;s6d14;s18s19s23;s9s14;s10s17;d17;s20s21;s11s24;s12;s13;s1;s2;s3;s4;s5;s6;s15;s15;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;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;-1.7277,-3.0025,0;-1.7291,-2.0025,0;-.8638,-1.5013,0;-.0132,6.0031,0;-1.7482,5.998,0;-.0161,7.0083,0;-1.7511,7.0032,0;-.8734,3.503,0;-.8763,4.503,0;-.8704,2.5031,0;2.6012,1.5123,0;3.4748,.0023,0;-.8792,5.503,0;2.6037,-1.4989,0;-.8653,-.5013,0;.0029,-2,0;-.8851,7.5134,0;-.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;-2.1603,-3.2532,0;-1.2943,-3.2519,0;-2.1625,-1.7532,0;.1583,5.5334,0;.479,6.0909,0;-2.2409,6.0829,0;-1.9169,5.5273,0;.4763,6.9219,0;.1553,7.478,0;-1.9254,7.4718,0;-2.2431,6.9139,0;-1.3734,3.5016,0;-.3734,3.5045,0;-.3763,4.5045,0;-1.3763,4.5016,0;-1.3704,2.5016,0;-.3704,2.5045,0;2.1707,-1.7489,0;-1.2987,-.2519,0;

Duplicates DB05424_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05424_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05424_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05424_p0.sdf

Formula	C₂₄H₂₅ClFN₅O₃
MW	485.95
InChIKey	OMZCMEYTWSXEPZ-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.59
logP	4.4754
PSA	88.61
MR	133.811
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.96685
PM7_Total_Energy_ev	-5832.90442
PM7_Electronic_Energy_ev	-50677.43492
PM7_Dipole_Debye	10.19536
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.646
PM7_LUMO_Energy_ev	-1.379
PM7_COSMO_Area_square_ang	470.35
PM7_COSMO_Volue_cubic_ang	556.38
PM7_Electron_Affinity_ev	1.379
PM7_Ionization_Energy_ev	8.646
PM7_Energy_Gap_ev	7.267
PM7_Global_Hardness_ev	3.6335
PM7_Global_Softness_ev	0.27521673317737716
PM7_Chemical_Potential_ev	-5.0125
PM7_Electronigativity_ev	5.0125
PM7_Back_Donation_Energy_ev	-0.908375
PM7_Electrophilicity_ev	3.45743171184808
OPENEYE_Name	~{N}-[4-(3-chloro-4-fluoro-anilino)-7-(3-morpholinopropoxy)quinazolin-6-yl]prop-2-enamide
SMILES	c1cc(c(cc1Nc2c3cc(c(cc3ncn2)OCCCN4CCOCC4)NC(=O)C=C)Cl)F
Canonical_SMILES	C=CC(=O)Nc1cc2c(ncnc2cc1OCCCN1CCOCC1)Nc1ccc(c(c1)Cl)F
InChI	1/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29)/f/h29-30H
InChI_3D	1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29)
AuxInfo	1/1/N:15,16,22,1,2,23,18,19,24,20,21,5,3,4,6,9,7,13,12,8,10,11,17,14,34,33,25,26,28,29,27,30,31,32/E:(7,8)(10,11)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;d4s7;s1d5;s3;s4d10;s2;s5d12;s7;;d15;s16;;;s18;s19;;s22;s22;d6s8;s6d14;s18s19s23;s9s14;s10s17;d17;s20s21;s11s24;s12;s13;s1;s2;s3;s4;s5;s6;s15;s15;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;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;-1.7277,-3.0025,0;-1.7291,-2.0025,0;-.8638,-1.5013,0;-.0132,6.0031,0;-1.7482,5.998,0;-.0161,7.0083,0;-1.7511,7.0032,0;-.8734,3.503,0;-.8763,4.503,0;-.8704,2.5031,0;2.6012,1.5123,0;3.4748,.0023,0;-.8792,5.503,0;2.6037,-1.4989,0;-.8653,-.5013,0;.0029,-2,0;-.8851,7.5134,0;-.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;-2.1603,-3.2532,0;-1.2943,-3.2519,0;-2.1625,-1.7532,0;.1583,5.5334,0;.479,6.0909,0;-2.2409,6.0829,0;-1.9169,5.5273,0;.4763,6.9219,0;.1553,7.478,0;-1.9254,7.4718,0;-2.2431,6.9139,0;-1.3734,3.5016,0;-.3734,3.5045,0;-.3763,4.5045,0;-1.3763,4.5016,0;-1.3704,2.5016,0;-.3704,2.5045,0;2.1707,-1.7489,0;-1.2987,-.2519,0;
Duplicates	DB05424_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05424_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05424_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05424_p0.sdf