CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185273_p0 (2527038)

Formula C₂₂H₁₆ClFN₂O₄

MW 426.83

InChIKey HXIYHNFNCGXLAU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 50

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.41

logP 3.9303

PSA 72.64

MR 110.631

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.78632

PM7_Total_Energy_ev -5201.6779

PM7_Electronic_Energy_ev -40136.72398

PM7_Dipole_Debye 2.10448

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.027

PM7_LUMO_Energy_ev -1.981

PM7_COSMO_Area_square_ang 399.84

PM7_COSMO_Volue_cubic_ang 458.83

PM7_Electron_Affinity_ev 1.981

PM7_Ionization_Energy_ev 9.027

PM7_Energy_Gap_ev 7.046

PM7_Global_Hardness_ev 3.523

PM7_Global_Softness_ev 0.2838489923360772

PM7_Chemical_Potential_ev -5.504

PM7_Electronigativity_ev 5.504

PM7_Back_Donation_Energy_ev -0.88075

PM7_Electrophilicity_ev 4.2994629577065

OPENEYE_Name 2-[2-chloro-6-fluoro-3-[(1~{S},3~{R})-1-methylpyrrolidin-3-yl]oxy-phenyl]benzo[f][1,3]benzoxazole-4,9-dione

SMILES c1ccc2c(c1)C(=O)c3c(oc(n3)c4c(ccc(c4Cl)OC5CCN(C5)C)F)C2=O

Canonical_SMILES CN1CC[C@H](C1)Oc1ccc(c(c1Cl)c1nc2c(o1)C(=O)c1c(C2=O)cccc1)F

InChI 1/C22H16ClFN2O4/c1-26-9-8-11(10-26)29-15-7-6-14(24)16(17(15)23)22-25-18-19(27)12-4-2-3-5-13(12)20(28)21(18)30-22/h2-7,11H,8-10H2,1H3

InChI_3D 1S/C22H16ClFN2O4/c1-26-9-8-11(10-26)29-15-7-6-14(24)16(17(15)23)22-25-18-19(27)12-4-2-3-5-13(12)20(28)21(18)30-22/h2-7,11H,8-10H2,1H3/t11-/m1/s1

AuxInfo 1/0/N:22,1,2,3,4,6,5,18,19,20,21,8,9,11,10,7,12,13,16,17,14,15,30,29,23,24,25,26,28,27/rA:46cCCCCCCCCCCCCCCCCCCCCCCNNOOOOFClHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s5;s6d7;s7d10;;d13;s7;s8s13;s9s14;;s18;;s18s20;;s13d15;s19s20s22;d16;d17;s14s15;s10s21;s11;s12;s1;s2;s3;s4;s5;s6;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;/rC:;.0051,1.0096,0;.8671,-.5065,0;.8772,1.5129,0;8.0333,.4956,0;7.5289,1.3591,0;6.0282,.4882,0;1.744,-.0048,0;1.7499,1.0008,0;7.5327,-.376,0;6.5289,1.3598,0;6.5276,-.3842,0;3.4868,-.0107,0;3.4876,.9907,0;5.0282,.4889,0;2.6071,-.5099,0;2.6189,1.5014,0;10.7653,-1.0155,0;11.2689,-1.8794,0;9.6868,-2.2269,0;9.7871,-1.2304,0;10.8231,-3.606,0;4.4389,-.3208,0;10.6071,-2.6296,0;2.6004,-1.5099,0;2.6233,2.5014,0;4.4402,1.2993,0;8.0371,-1.2394,0;6.0282,2.2255,0;6.0295,-1.2513,0;-.4343,-.2478,0;-.4273,1.2607,0;.8649,-1.0065,0;.879,2.0129,0;8.5333,.4975,0;7.7779,1.7927,0;10.608,-.5409,0;11.221,-.8099,0;11.6716,-1.583,0;11.6065,-2.2482,0;9.535,-2.7033,0;9.1972,-2.1254,0;9.7319,-.7334,0;11.3113,-3.498,0;10.335,-3.714,0;10.9312,-4.0942,0;

Duplicates CHEMBL5185273_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185273_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185273_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185273_p0.sdf

Formula	C₂₂H₁₆ClFN₂O₄
MW	426.83
InChIKey	HXIYHNFNCGXLAU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	50
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.41
logP	3.9303
PSA	72.64
MR	110.631
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.78632
PM7_Total_Energy_ev	-5201.6779
PM7_Electronic_Energy_ev	-40136.72398
PM7_Dipole_Debye	2.10448
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.027
PM7_LUMO_Energy_ev	-1.981
PM7_COSMO_Area_square_ang	399.84
PM7_COSMO_Volue_cubic_ang	458.83
PM7_Electron_Affinity_ev	1.981
PM7_Ionization_Energy_ev	9.027
PM7_Energy_Gap_ev	7.046
PM7_Global_Hardness_ev	3.523
PM7_Global_Softness_ev	0.2838489923360772
PM7_Chemical_Potential_ev	-5.504
PM7_Electronigativity_ev	5.504
PM7_Back_Donation_Energy_ev	-0.88075
PM7_Electrophilicity_ev	4.2994629577065
OPENEYE_Name	2-[2-chloro-6-fluoro-3-[(1~{S},3~{R})-1-methylpyrrolidin-3-yl]oxy-phenyl]benzo[f][1,3]benzoxazole-4,9-dione
SMILES	c1ccc2c(c1)C(=O)c3c(oc(n3)c4c(ccc(c4Cl)OC5CCN(C5)C)F)C2=O
Canonical_SMILES	CN1CC[C@H](C1)Oc1ccc(c(c1Cl)c1nc2c(o1)C(=O)c1c(C2=O)cccc1)F
InChI	1/C22H16ClFN2O4/c1-26-9-8-11(10-26)29-15-7-6-14(24)16(17(15)23)22-25-18-19(27)12-4-2-3-5-13(12)20(28)21(18)30-22/h2-7,11H,8-10H2,1H3
InChI_3D	1S/C22H16ClFN2O4/c1-26-9-8-11(10-26)29-15-7-6-14(24)16(17(15)23)22-25-18-19(27)12-4-2-3-5-13(12)20(28)21(18)30-22/h2-7,11H,8-10H2,1H3/t11-/m1/s1
AuxInfo	1/0/N:22,1,2,3,4,6,5,18,19,20,21,8,9,11,10,7,12,13,16,17,14,15,30,29,23,24,25,26,28,27/rA:46cCCCCCCCCCCCCCCCCCCCCCCNNOOOOFClHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s5;s6d7;s7d10;;d13;s7;s8s13;s9s14;;s18;;s18s20;;s13d15;s19s20s22;d16;d17;s14s15;s10s21;s11;s12;s1;s2;s3;s4;s5;s6;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;/rC:;.0051,1.0096,0;.8671,-.5065,0;.8772,1.5129,0;8.0333,.4956,0;7.5289,1.3591,0;6.0282,.4882,0;1.744,-.0048,0;1.7499,1.0008,0;7.5327,-.376,0;6.5289,1.3598,0;6.5276,-.3842,0;3.4868,-.0107,0;3.4876,.9907,0;5.0282,.4889,0;2.6071,-.5099,0;2.6189,1.5014,0;10.7653,-1.0155,0;11.2689,-1.8794,0;9.6868,-2.2269,0;9.7871,-1.2304,0;10.8231,-3.606,0;4.4389,-.3208,0;10.6071,-2.6296,0;2.6004,-1.5099,0;2.6233,2.5014,0;4.4402,1.2993,0;8.0371,-1.2394,0;6.0282,2.2255,0;6.0295,-1.2513,0;-.4343,-.2478,0;-.4273,1.2607,0;.8649,-1.0065,0;.879,2.0129,0;8.5333,.4975,0;7.7779,1.7927,0;10.608,-.5409,0;11.221,-.8099,0;11.6716,-1.583,0;11.6065,-2.2482,0;9.535,-2.7033,0;9.1972,-2.1254,0;9.7319,-.7334,0;11.3113,-3.498,0;10.335,-3.714,0;10.9312,-4.0942,0;
Duplicates	CHEMBL5185273_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185273_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185273_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185273_p0.sdf