CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05424_p7 (5437)

Formula C₂₄H₂₆ClFN₅O₃

MW 486.95

InChIKey OMZCMEYTWSXEPZ-LAQDBGQTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.59

logP 4.6896

PSA 89.81

MR 134.774

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.24607

PM7_Total_Energy_ev -5840.04304

PM7_Electronic_Energy_ev -53510.19065

PM7_Dipole_Debye 22.39712

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.891

PM7_LUMO_Energy_ev -4.068

PM7_COSMO_Area_square_ang 449.51

PM7_COSMO_Volue_cubic_ang 559.97

PM7_Electron_Affinity_ev 4.068

PM7_Ionization_Energy_ev 10.891

PM7_Energy_Gap_ev 6.823

PM7_Global_Hardness_ev 3.4115

PM7_Global_Softness_ev 0.29312619082515023

PM7_Chemical_Potential_ev -7.4795

PM7_Electronigativity_ev 7.4795

PM7_Back_Donation_Energy_ev -0.852875

PM7_Electrophilicity_ev 8.19916755825883

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

SMILES c1cc(c(cc1Nc2c3cc(c(cc3ncn2)OCCC[NH+]4CCOCC4)NC(=O)C=C)Cl)F

Canonical_SMILES C=CC(=O)Nc1cc2c(ncnc2cc1OCCC[NH+]1CCOCC1)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)/p+1/fC24H26ClFN5O3/h29-31H/q+1

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)/p+1

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:60nCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/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;-.5385,7.1924,0;-1.8654,6.0746,0;-1.1862,7.9612,0;-2.5131,6.8433,0;-.8734,3.503,0;-.8763,4.503,0;-.8704,2.5031,0;2.6012,1.5123,0;3.4748,.0023,0;-.8814,6.253,0;2.6037,-1.4989,0;-.8653,-.5013,0;.0029,-2,0;-2.1767,7.7905,0;-.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;-.1055,6.9425,0;-.2175,7.5758,0;-2.2977,5.8233,0;-1.6926,5.6054,0;-.7532,8.2112,0;-1.3563,8.4314,0;-2.9475,7.0908,0;-2.8329,6.4591,0;-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;-.3889,6.1667,0;

Duplicates DB05424_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05424_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05424_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05424_p7.sdf

Formula	C₂₄H₂₆ClFN₅O₃
MW	486.95
InChIKey	OMZCMEYTWSXEPZ-LAQDBGQTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.59
logP	4.6896
PSA	89.81
MR	134.774
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.24607
PM7_Total_Energy_ev	-5840.04304
PM7_Electronic_Energy_ev	-53510.19065
PM7_Dipole_Debye	22.39712
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.891
PM7_LUMO_Energy_ev	-4.068
PM7_COSMO_Area_square_ang	449.51
PM7_COSMO_Volue_cubic_ang	559.97
PM7_Electron_Affinity_ev	4.068
PM7_Ionization_Energy_ev	10.891
PM7_Energy_Gap_ev	6.823
PM7_Global_Hardness_ev	3.4115
PM7_Global_Softness_ev	0.29312619082515023
PM7_Chemical_Potential_ev	-7.4795
PM7_Electronigativity_ev	7.4795
PM7_Back_Donation_Energy_ev	-0.852875
PM7_Electrophilicity_ev	8.19916755825883
OPENEYE_Name	~{N}-[4-(3-chloro-4-fluoro-anilino)-7-(3-morpholin-4-ium-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide
SMILES	c1cc(c(cc1Nc2c3cc(c(cc3ncn2)OCCC[NH+]4CCOCC4)NC(=O)C=C)Cl)F
Canonical_SMILES	C=CC(=O)Nc1cc2c(ncnc2cc1OCCC[NH+]1CCOCC1)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)/p+1/fC24H26ClFN5O3/h29-31H/q+1
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)/p+1
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:60nCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/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;-.5385,7.1924,0;-1.8654,6.0746,0;-1.1862,7.9612,0;-2.5131,6.8433,0;-.8734,3.503,0;-.8763,4.503,0;-.8704,2.5031,0;2.6012,1.5123,0;3.4748,.0023,0;-.8814,6.253,0;2.6037,-1.4989,0;-.8653,-.5013,0;.0029,-2,0;-2.1767,7.7905,0;-.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;-.1055,6.9425,0;-.2175,7.5758,0;-2.2977,5.8233,0;-1.6926,5.6054,0;-.7532,8.2112,0;-1.3563,8.4314,0;-2.9475,7.0908,0;-2.8329,6.4591,0;-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;-.3889,6.1667,0;
Duplicates	DB05424_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05424_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05424_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05424_p7.sdf