CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195559 (108597)

Formula C₂₃H₂₁Cl₂FN₄O₃

MW 491.35

InChIKey LPFWVDIFUFFKJU-PKRZOPRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.27

logP 5.3946

PSA 76.58

MR 130.116

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.4466

PM7_Total_Energy_ev -5736.69353

PM7_Electronic_Energy_ev -47624.63283

PM7_Dipole_Debye 1.5906

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.086

PM7_LUMO_Energy_ev -1.685

PM7_COSMO_Area_square_ang 465.03

PM7_COSMO_Volue_cubic_ang 536.11

PM7_Electron_Affinity_ev 1.685

PM7_Ionization_Energy_ev 9.086

PM7_Energy_Gap_ev 7.401

PM7_Global_Hardness_ev 3.7005

PM7_Global_Softness_ev 0.2702337521956492

PM7_Chemical_Potential_ev -5.3855

PM7_Electronigativity_ev 5.3855

PM7_Back_Donation_Energy_ev -0.925125

PM7_Electrophilicity_ev 3.9188772125388462

OPENEYE_Name 1-[4-[4-(3,4-dichloro-2-fluoro-anilino)-7-methoxy-quinazolin-6-yl]oxy-1-piperidyl]prop-2-en-1-one

SMILES c1cc(c(c(c1Nc2c3cc(c(cc3ncn2)OC)OC4CCN(CC4)C(=O)C=C)F)Cl)Cl

Canonical_SMILES C=CC(=O)N1CCC(CC1)Oc1cc2c(ncnc2cc1OC)Nc1ccc(c(c1F)Cl)Cl

InChI 1/C23H21Cl2FN4O3/c1-3-20(31)30-8-6-13(7-9-30)33-19-10-14-17(11-18(19)32-2)27-12-28-23(14)29-16-5-4-15(24)21(25)22(16)26/h3-5,10-13H,1,6-9H2,2H3,(H,27,28,29)/f/h29H

InChI_3D 1S/C23H21Cl2FN4O3/c1-3-20(31)30-8-6-13(7-9-30)33-19-10-14-17(11-18(19)32-2)27-12-28-23(14)29-16-5-4-15(24)21(25)22(16)26/h3-5,10-13H,1,6-9H2,2H3,(H,27,28,29)

AuxInfo 1/1/N:15,23,16,2,1,18,19,20,21,3,4,5,22,6,12,8,7,10,9,17,13,11,14,32,33,31,24,25,27,26,28,30,29/E:(6,7)(8,9)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFClClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1;s3;s4d9;d8;s2;s11d12;s6;;d15;s16;;;s18;s19;s18s19;;d5s7;s5d14;s17s20s21;s8s14;d17;s9s22;s10s23;s11;s12;s13;s1;s2;s3;s4;s5;s15;s15;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s27;/rC:3.4711,-2.999,0;4.3349,-3.5028,0;.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;5.2062,-3.0016,0;5.2137,-1.9965,0;2.6038,-.4989,0;-3.0888,-6.2685,0;-2.4479,-5.5009,0;-2.7922,-4.5621,0;-.5157,-3.1891,0;-1.8475,-2.0771,0;-1.1599,-3.9607,0;-2.4917,-2.8487,0;-.8627,-2.2513,0;-.8704,2.5031,0;2.6012,1.5123,0;3.4748,.0023,0;-2.1512,-3.7945,0;2.6037,-1.4989,0;-3.7774,-4.3908,0;-.8653,-.5013,0;-.8675,1.5031,0;4.3396,-.4977,0;6.07,-3.5054,0;6.0805,-1.4978,0;3.0377,-3.2483,0;4.3334,-4.0028,0;.8677,-.9977,0;.8679,2.0135,0;3.9064,1.258,0;-2.9166,-6.738,0;-3.5814,-6.1829,0;-1.9552,-5.5865,0;-.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;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;2.1707,-1.7489,0;

Duplicates ChEBI195559

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195559.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195559.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195559.sdf

Formula	C₂₃H₂₁Cl₂FN₄O₃
MW	491.35
InChIKey	LPFWVDIFUFFKJU-PKRZOPRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.27
logP	5.3946
PSA	76.58
MR	130.116
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.4466
PM7_Total_Energy_ev	-5736.69353
PM7_Electronic_Energy_ev	-47624.63283
PM7_Dipole_Debye	1.5906
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.086
PM7_LUMO_Energy_ev	-1.685
PM7_COSMO_Area_square_ang	465.03
PM7_COSMO_Volue_cubic_ang	536.11
PM7_Electron_Affinity_ev	1.685
PM7_Ionization_Energy_ev	9.086
PM7_Energy_Gap_ev	7.401
PM7_Global_Hardness_ev	3.7005
PM7_Global_Softness_ev	0.2702337521956492
PM7_Chemical_Potential_ev	-5.3855
PM7_Electronigativity_ev	5.3855
PM7_Back_Donation_Energy_ev	-0.925125
PM7_Electrophilicity_ev	3.9188772125388462
OPENEYE_Name	1-[4-[4-(3,4-dichloro-2-fluoro-anilino)-7-methoxy-quinazolin-6-yl]oxy-1-piperidyl]prop-2-en-1-one
SMILES	c1cc(c(c(c1Nc2c3cc(c(cc3ncn2)OC)OC4CCN(CC4)C(=O)C=C)F)Cl)Cl
Canonical_SMILES	C=CC(=O)N1CCC(CC1)Oc1cc2c(ncnc2cc1OC)Nc1ccc(c(c1F)Cl)Cl
InChI	1/C23H21Cl2FN4O3/c1-3-20(31)30-8-6-13(7-9-30)33-19-10-14-17(11-18(19)32-2)27-12-28-23(14)29-16-5-4-15(24)21(25)22(16)26/h3-5,10-13H,1,6-9H2,2H3,(H,27,28,29)/f/h29H
InChI_3D	1S/C23H21Cl2FN4O3/c1-3-20(31)30-8-6-13(7-9-30)33-19-10-14-17(11-18(19)32-2)27-12-28-23(14)29-16-5-4-15(24)21(25)22(16)26/h3-5,10-13H,1,6-9H2,2H3,(H,27,28,29)
AuxInfo	1/1/N:15,23,16,2,1,18,19,20,21,3,4,5,22,6,12,8,7,10,9,17,13,11,14,32,33,31,24,25,27,26,28,30,29/E:(6,7)(8,9)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFClClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1;s3;s4d9;d8;s2;s11d12;s6;;d15;s16;;;s18;s19;s18s19;;d5s7;s5d14;s17s20s21;s8s14;d17;s9s22;s10s23;s11;s12;s13;s1;s2;s3;s4;s5;s15;s15;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s27;/rC:3.4711,-2.999,0;4.3349,-3.5028,0;.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;5.2062,-3.0016,0;5.2137,-1.9965,0;2.6038,-.4989,0;-3.0888,-6.2685,0;-2.4479,-5.5009,0;-2.7922,-4.5621,0;-.5157,-3.1891,0;-1.8475,-2.0771,0;-1.1599,-3.9607,0;-2.4917,-2.8487,0;-.8627,-2.2513,0;-.8704,2.5031,0;2.6012,1.5123,0;3.4748,.0023,0;-2.1512,-3.7945,0;2.6037,-1.4989,0;-3.7774,-4.3908,0;-.8653,-.5013,0;-.8675,1.5031,0;4.3396,-.4977,0;6.07,-3.5054,0;6.0805,-1.4978,0;3.0377,-3.2483,0;4.3334,-4.0028,0;.8677,-.9977,0;.8679,2.0135,0;3.9064,1.258,0;-2.9166,-6.738,0;-3.5814,-6.1829,0;-1.9552,-5.5865,0;-.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;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;2.1707,-1.7489,0;
Duplicates	ChEBI195559
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195559.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195559.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195559.sdf