CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14795_p7 (12033)

Formula C₂₂H₂₄ClFN₅O₃

MW 460.92

InChIKey MXDSJQHFFDGFDK-ZMNZCLEWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.92

logP 4.4722

PSA 81.02

MR 128.935

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.61744

PM7_Total_Energy_ev -5567.7264

PM7_Electronic_Energy_ev -47131.04221

PM7_Dipole_Debye 32.12862

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.552

PM7_LUMO_Energy_ev -4.142

PM7_COSMO_Area_square_ang 452.02

PM7_COSMO_Volue_cubic_ang 520.06

PM7_Electron_Affinity_ev 4.142

PM7_Ionization_Energy_ev 10.552

PM7_Energy_Gap_ev 6.41

PM7_Global_Hardness_ev 3.205

PM7_Global_Softness_ev 0.31201248049922

PM7_Chemical_Potential_ev -7.347

PM7_Electronigativity_ev 7.347

PM7_Back_Donation_Energy_ev -0.80125

PM7_Electrophilicity_ev 8.42096864274571

OPENEYE_Name [4-(3-chloro-2-fluoro-anilino)-7-methoxy-quinazolin-6-yl] (2~{R},4~{S})-2,4-dimethylpiperazin-4-ium-1-carboxylate

SMILES c1cc(c(c(c1)Cl)F)Nc2c3cc(c(cc3ncn2)OC)OC(=O)N4CC[NH+](CC4C)C

Canonical_SMILES COc1cc2ncnc(c2cc1OC(=O)N1CC[N@@H+](C[C@H]1C)C)Nc1cccc(c1F)Cl

InChI 1/C22H23ClFN5O3/c1-13-11-28(2)7-8-29(13)22(30)32-19-9-14-17(10-18(19)31-3)25-12-26-21(14)27-16-6-4-5-15(23)20(16)24/h4-6,9-10,12-13H,7-8,11H2,1-3H3,(H,25,26,27)/p+1/fC22H24ClFN5O3/h27-28H/q+1

InChI_3D 1S/C22H23ClFN5O3/c1-13-11-28(2)7-8-29(13)22(30)32-19-9-14-17(10-18(19)31-3)25-12-26-21(14)27-16-6-4-5-15(23)20(16)24/h4-6,9-10,12-13H,7-8,11H2,1-3H3,(H,25,26,27)/p+1/t13-/m1/s1

AuxInfo 1/1/N:20,21,22,1,3,2,17,16,4,5,18,6,19,7,13,9,8,11,10,12,14,15,32,31,23,24,27,26,25,28,30,29/F:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOFClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;d5s7;s2;s4;s5d10;d9;d3s12;s7;;;s16;;s18;s19;;;d6s8;s6d14;s15s16s19;s17s18s21;s9s14;d15;s10s15;s11s22;s12;s13;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s27;s26;/rC:4.3349,-3.5028,0;3.4711,-2.999,0;5.2062,-3.0016,0;.8679,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;3.4697,-1.999,0;;0,1.0056,0;4.341,-1.4977,0;5.2137,-1.9965,0;2.6038,-.4989,0;-.8638,-1.5013,0;-2.5945,-1.5014,0;-3.4642,-2.0052,0;-2.5946,-3.5063,0;-1.7249,-3.0025,0;-1.3806,-3.9414,0;-4.0615,-4.6567,0;-.8704,2.5031,0;2.6012,1.5123,0;3.4748,.0023,0;-1.7291,-2.0025,0;-3.4685,-3.0102,0;2.6037,-1.4989,0;.0029,-2,0;-.8653,-.5013,0;-.8675,1.5031,0;4.3396,-.4977,0;6.0805,-1.4978,0;4.3334,-4.0028,0;3.0377,-3.2483,0;5.6381,-3.2535,0;.8677,-.9977,0;.8679,2.0135,0;3.9064,1.258,0;-2.273,-1.1185,0;-2.9161,-1.1186,0;-3.635,-1.5353,0;-3.9568,-2.0909,0;-2.9139,-3.8911,0;-2.2719,-3.8883,0;-1.2328,-2.9141,0;-1.8501,-4.1135,0;-.9112,-3.7693,0;-1.2085,-4.4108,0;-4.5319,-4.4872,0;-3.5911,-4.8261,0;-4.2309,-5.1271,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;2.1707,-1.7489,0;-3.9609,-2.9231,0;

Duplicates DB14795_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14795_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14795_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14795_p7.sdf

Formula	C₂₂H₂₄ClFN₅O₃
MW	460.92
InChIKey	MXDSJQHFFDGFDK-ZMNZCLEWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.92
logP	4.4722
PSA	81.02
MR	128.935
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.61744
PM7_Total_Energy_ev	-5567.7264
PM7_Electronic_Energy_ev	-47131.04221
PM7_Dipole_Debye	32.12862
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.552
PM7_LUMO_Energy_ev	-4.142
PM7_COSMO_Area_square_ang	452.02
PM7_COSMO_Volue_cubic_ang	520.06
PM7_Electron_Affinity_ev	4.142
PM7_Ionization_Energy_ev	10.552
PM7_Energy_Gap_ev	6.41
PM7_Global_Hardness_ev	3.205
PM7_Global_Softness_ev	0.31201248049922
PM7_Chemical_Potential_ev	-7.347
PM7_Electronigativity_ev	7.347
PM7_Back_Donation_Energy_ev	-0.80125
PM7_Electrophilicity_ev	8.42096864274571
OPENEYE_Name	[4-(3-chloro-2-fluoro-anilino)-7-methoxy-quinazolin-6-yl] (2~{R},4~{S})-2,4-dimethylpiperazin-4-ium-1-carboxylate
SMILES	c1cc(c(c(c1)Cl)F)Nc2c3cc(c(cc3ncn2)OC)OC(=O)N4CC[NH+](CC4C)C
Canonical_SMILES	COc1cc2ncnc(c2cc1OC(=O)N1CC[N@@H+](C[C@H]1C)C)Nc1cccc(c1F)Cl
InChI	1/C22H23ClFN5O3/c1-13-11-28(2)7-8-29(13)22(30)32-19-9-14-17(10-18(19)31-3)25-12-26-21(14)27-16-6-4-5-15(23)20(16)24/h4-6,9-10,12-13H,7-8,11H2,1-3H3,(H,25,26,27)/p+1/fC22H24ClFN5O3/h27-28H/q+1
InChI_3D	1S/C22H23ClFN5O3/c1-13-11-28(2)7-8-29(13)22(30)32-19-9-14-17(10-18(19)31-3)25-12-26-21(14)27-16-6-4-5-15(23)20(16)24/h4-6,9-10,12-13H,7-8,11H2,1-3H3,(H,25,26,27)/p+1/t13-/m1/s1
AuxInfo	1/1/N:20,21,22,1,3,2,17,16,4,5,18,6,19,7,13,9,8,11,10,12,14,15,32,31,23,24,27,26,25,28,30,29/F:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOFClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;d5s7;s2;s4;s5d10;d9;d3s12;s7;;;s16;;s18;s19;;;d6s8;s6d14;s15s16s19;s17s18s21;s9s14;d15;s10s15;s11s22;s12;s13;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s27;s26;/rC:4.3349,-3.5028,0;3.4711,-2.999,0;5.2062,-3.0016,0;.8679,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;3.4697,-1.999,0;;0,1.0056,0;4.341,-1.4977,0;5.2137,-1.9965,0;2.6038,-.4989,0;-.8638,-1.5013,0;-2.5945,-1.5014,0;-3.4642,-2.0052,0;-2.5946,-3.5063,0;-1.7249,-3.0025,0;-1.3806,-3.9414,0;-4.0615,-4.6567,0;-.8704,2.5031,0;2.6012,1.5123,0;3.4748,.0023,0;-1.7291,-2.0025,0;-3.4685,-3.0102,0;2.6037,-1.4989,0;.0029,-2,0;-.8653,-.5013,0;-.8675,1.5031,0;4.3396,-.4977,0;6.0805,-1.4978,0;4.3334,-4.0028,0;3.0377,-3.2483,0;5.6381,-3.2535,0;.8677,-.9977,0;.8679,2.0135,0;3.9064,1.258,0;-2.273,-1.1185,0;-2.9161,-1.1186,0;-3.635,-1.5353,0;-3.9568,-2.0909,0;-2.9139,-3.8911,0;-2.2719,-3.8883,0;-1.2328,-2.9141,0;-1.8501,-4.1135,0;-.9112,-3.7693,0;-1.2085,-4.4108,0;-4.5319,-4.4872,0;-3.5911,-4.8261,0;-4.2309,-5.1271,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;2.1707,-1.7489,0;-3.9609,-2.9231,0;
Duplicates	DB14795_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14795_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14795_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14795_p7.sdf