CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12183_p7 (9923)

Formula C₂₃H₂₆ClFN₅O₃

MW 474.94

InChIKey DFJSJLGUIXFDJP-VJDKKORVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.72

logP 4.3797

PSA 89.81

MR 129.344

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.09283

PM7_Total_Energy_ev -5717.92077

PM7_Electronic_Energy_ev -48619.36783

PM7_Dipole_Debye 27.66322

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.624

PM7_LUMO_Energy_ev -3.909

PM7_COSMO_Area_square_ang 472.46

PM7_COSMO_Volue_cubic_ang 537.95

PM7_Electron_Affinity_ev 3.909

PM7_Ionization_Energy_ev 10.624

PM7_Energy_Gap_ev 6.715

PM7_Global_Hardness_ev 3.3575

PM7_Global_Softness_ev 0.29784065524944153

PM7_Chemical_Potential_ev -7.2665

PM7_Electronigativity_ev 7.2665

PM7_Back_Donation_Energy_ev -0.839375

PM7_Electrophilicity_ev 7.863294452717796

OPENEYE_Name 2-[4-[4-(3-chloro-2-fluoro-anilino)-7-methoxy-quinazolin-6-yl]oxypiperidin-1-ium-1-yl]-~{N}-methyl-acetamide

SMILES c1cc(c(c(c1)Cl)F)Nc2c3cc(c(cc3ncn2)OC)OC4CC[NH+](CC4)CC(=O)NC

Canonical_SMILES CNC(=O)C[N@@H+]1CC[C@H](CC1)Oc1cc2c(ncnc2cc1OC)Nc1cccc(c1F)Cl

InChI 1/C23H25ClFN5O3/c1-26-21(31)12-30-8-6-14(7-9-30)33-20-10-15-18(11-19(20)32-2)27-13-28-23(15)29-17-5-3-4-16(24)22(17)25/h3-5,10-11,13-14H,6-9,12H2,1-2H3,(H,26,31)(H,27,28,29)/p+1/fC23H26ClFN5O3/h26,29-30H/q+1

InChI_3D 1S/C23H25ClFN5O3/c1-26-21(31)12-30-8-6-14(7-9-30)33-20-10-15-18(11-19(20)32-2)27-13-28-23(15)29-17-5-3-4-16(24)22(17)25/h3-5,10-11,13-14H,6-9,12H2,1-2H3,(H,26,31)(H,27,28,29)/p+1

AuxInfo 1/1/N:21,22,1,3,2,16,17,18,19,4,5,23,6,20,7,13,9,8,11,10,15,12,14,33,32,28,24,25,27,26,29,31,30/E:(6,7)(8,9)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;d5s7;s2;s4;s5d10;d9;d3s12;s7;;;;s16;s17;s16s17;;;s15;d6s8;s6d14;s18s19s23;s9s14;s15s21;d15;s10s20;s11s22;s12;s13;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s27;s28;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;-2.1391,-6.5444,0;-.5157,-3.1891,0;-1.8475,-2.0771,0;-1.1599,-3.9607,0;-2.4917,-2.8487,0;-.8627,-2.2513,0;-.4071,-6.5368,0;-.8704,2.5031,0;-2.1435,-5.5444,0;2.6012,1.5123,0;3.4748,.0023,0;-2.1512,-3.7945,0;2.6037,-1.4989,0;-1.2709,-7.0406,0;-3.003,-7.0482,0;-.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;-.0838,-2.9373,0;-.193,-3.5711,0;-2.2809,-1.8278,0;-1.6767,-1.6072,0;-.7258,-4.2088,0;-1.328,-4.4317,0;-2.9251,-3.0981,0;-2.8133,-2.4659,0;-.3706,-2.1628,0;-.1552,-6.9687,0;-.659,-6.1049,0;.0248,-6.2849,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;-2.6435,-5.5466,0;-1.6436,-5.5422,0;2.1707,-1.7489,0;-1.2687,-7.5406,0;-2.6436,-3.8815,0;

Duplicates DB12183_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12183_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12183_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12183_p7.sdf

Formula	C₂₃H₂₆ClFN₅O₃
MW	474.94
InChIKey	DFJSJLGUIXFDJP-VJDKKORVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.72
logP	4.3797
PSA	89.81
MR	129.344
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.09283
PM7_Total_Energy_ev	-5717.92077
PM7_Electronic_Energy_ev	-48619.36783
PM7_Dipole_Debye	27.66322
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.624
PM7_LUMO_Energy_ev	-3.909
PM7_COSMO_Area_square_ang	472.46
PM7_COSMO_Volue_cubic_ang	537.95
PM7_Electron_Affinity_ev	3.909
PM7_Ionization_Energy_ev	10.624
PM7_Energy_Gap_ev	6.715
PM7_Global_Hardness_ev	3.3575
PM7_Global_Softness_ev	0.29784065524944153
PM7_Chemical_Potential_ev	-7.2665
PM7_Electronigativity_ev	7.2665
PM7_Back_Donation_Energy_ev	-0.839375
PM7_Electrophilicity_ev	7.863294452717796
OPENEYE_Name	2-[4-[4-(3-chloro-2-fluoro-anilino)-7-methoxy-quinazolin-6-yl]oxypiperidin-1-ium-1-yl]-~{N}-methyl-acetamide
SMILES	c1cc(c(c(c1)Cl)F)Nc2c3cc(c(cc3ncn2)OC)OC4CC[NH+](CC4)CC(=O)NC
Canonical_SMILES	CNC(=O)C[N@@H+]1CC[C@H](CC1)Oc1cc2c(ncnc2cc1OC)Nc1cccc(c1F)Cl
InChI	1/C23H25ClFN5O3/c1-26-21(31)12-30-8-6-14(7-9-30)33-20-10-15-18(11-19(20)32-2)27-13-28-23(15)29-17-5-3-4-16(24)22(17)25/h3-5,10-11,13-14H,6-9,12H2,1-2H3,(H,26,31)(H,27,28,29)/p+1/fC23H26ClFN5O3/h26,29-30H/q+1
InChI_3D	1S/C23H25ClFN5O3/c1-26-21(31)12-30-8-6-14(7-9-30)33-20-10-15-18(11-19(20)32-2)27-13-28-23(15)29-17-5-3-4-16(24)22(17)25/h3-5,10-11,13-14H,6-9,12H2,1-2H3,(H,26,31)(H,27,28,29)/p+1
AuxInfo	1/1/N:21,22,1,3,2,16,17,18,19,4,5,23,6,20,7,13,9,8,11,10,15,12,14,33,32,28,24,25,27,26,29,31,30/E:(6,7)(8,9)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;d5s7;s2;s4;s5d10;d9;d3s12;s7;;;;s16;s17;s16s17;;;s15;d6s8;s6d14;s18s19s23;s9s14;s15s21;d15;s10s20;s11s22;s12;s13;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s27;s28;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;-2.1391,-6.5444,0;-.5157,-3.1891,0;-1.8475,-2.0771,0;-1.1599,-3.9607,0;-2.4917,-2.8487,0;-.8627,-2.2513,0;-.4071,-6.5368,0;-.8704,2.5031,0;-2.1435,-5.5444,0;2.6012,1.5123,0;3.4748,.0023,0;-2.1512,-3.7945,0;2.6037,-1.4989,0;-1.2709,-7.0406,0;-3.003,-7.0482,0;-.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;-.0838,-2.9373,0;-.193,-3.5711,0;-2.2809,-1.8278,0;-1.6767,-1.6072,0;-.7258,-4.2088,0;-1.328,-4.4317,0;-2.9251,-3.0981,0;-2.8133,-2.4659,0;-.3706,-2.1628,0;-.1552,-6.9687,0;-.659,-6.1049,0;.0248,-6.2849,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;-2.6435,-5.5466,0;-1.6436,-5.5422,0;2.1707,-1.7489,0;-1.2687,-7.5406,0;-2.6436,-3.8815,0;
Duplicates	DB12183_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12183_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12183_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12183_p7.sdf