CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185273_p7 (2527039)

Formula C₂₂H₁₇ClFN₂O₄

MW 427.84

InChIKey HXIYHNFNCGXLAU-GUCWMPLLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.41

logP 4.1445

PSA 73.84

MR 111.594

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.26079

PM7_Total_Energy_ev -5208.72462

PM7_Electronic_Energy_ev -40935.08743

PM7_Dipole_Debye 25.97283

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.853

PM7_LUMO_Energy_ev -3.926

PM7_COSMO_Area_square_ang 396.6

PM7_COSMO_Volue_cubic_ang 461.65

PM7_Electron_Affinity_ev 3.926

PM7_Ionization_Energy_ev 11.853

PM7_Energy_Gap_ev 7.927

PM7_Global_Hardness_ev 3.9635

PM7_Global_Softness_ev 0.25230225810521006

PM7_Chemical_Potential_ev -7.8895

PM7_Electronigativity_ev 7.8895

PM7_Back_Donation_Energy_ev -0.990875

PM7_Electrophilicity_ev 7.85217740002523

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

SMILES c1ccc2c(c1)C(=O)c3c(oc(n3)c4c(ccc(c4Cl)OC5CC[NH+](C5)C)F)C2=O

Canonical_SMILES C[N@H+]1CC[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/p+1/fC22H17ClFN2O4/h26H/q+1

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/p+1/t11-/m1/s1

AuxInfo 1/1/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/F:m/rA:47cCCCCCCCCCCCCCCCCCCCCCCNN+OOOOFClHHHHHHHHHHHHHHHHH/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;s24;/rC:;.0051,1.0096,0;.8671,-.5065,0;.8772,1.5129,0;8.0333,.4778,0;7.5276,-.385,0;6.0282,.4882,0;1.744,-.0048,0;1.7499,1.0008,0;7.5339,1.3501,0;6.5276,-.3842,0;6.5288,1.3598,0;3.4868,-.0107,0;3.4876,.9907,0;5.0282,.4889,0;2.6071,-.5099,0;2.6189,1.5014,0;10.7675,1.9849,0;11.2723,2.8481,0;9.6907,3.1979,0;9.7896,2.2012,0;12.0381,4.6131,0;4.4389,-.3208,0;10.6117,3.5993,0;2.6004,-1.5099,0;2.6233,2.5014,0;4.4402,1.2993,0;8.0397,2.2128,0;6.0257,-1.2491,0;6.032,2.2276,0;-.4343,-.2478,0;-.4273,1.2607,0;.8649,-1.0065,0;.879,2.0129,0;8.5333,.4752,0;7.776,-.8189,0;10.6095,1.5105,0;11.2229,1.7786,0;11.6746,2.5511,0;11.6105,3.2164,0;9.5397,3.6745,0;9.201,3.0971,0;9.7337,1.7044,0;12.3277,4.2056,0;11.7484,5.0207,0;12.4456,4.9028,0;10.3656,4.0346,0;

Duplicates CHEMBL5185273_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185273_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185273_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185273_p7.sdf

Formula	C₂₂H₁₇ClFN₂O₄
MW	427.84
InChIKey	HXIYHNFNCGXLAU-GUCWMPLLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.41
logP	4.1445
PSA	73.84
MR	111.594
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.26079
PM7_Total_Energy_ev	-5208.72462
PM7_Electronic_Energy_ev	-40935.08743
PM7_Dipole_Debye	25.97283
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.853
PM7_LUMO_Energy_ev	-3.926
PM7_COSMO_Area_square_ang	396.6
PM7_COSMO_Volue_cubic_ang	461.65
PM7_Electron_Affinity_ev	3.926
PM7_Ionization_Energy_ev	11.853
PM7_Energy_Gap_ev	7.927
PM7_Global_Hardness_ev	3.9635
PM7_Global_Softness_ev	0.25230225810521006
PM7_Chemical_Potential_ev	-7.8895
PM7_Electronigativity_ev	7.8895
PM7_Back_Donation_Energy_ev	-0.990875
PM7_Electrophilicity_ev	7.85217740002523
OPENEYE_Name	2-[2-chloro-6-fluoro-3-[(1~{S},3~{R})-1-methylpyrrolidin-1-ium-3-yl]oxy-phenyl]benzo[f][1,3]benzoxazole-4,9-dione
SMILES	c1ccc2c(c1)C(=O)c3c(oc(n3)c4c(ccc(c4Cl)OC5CC[NH+](C5)C)F)C2=O
Canonical_SMILES	C[N@H+]1CC[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/p+1/fC22H17ClFN2O4/h26H/q+1
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/p+1/t11-/m1/s1
AuxInfo	1/1/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/F:m/rA:47cCCCCCCCCCCCCCCCCCCCCCCNN+OOOOFClHHHHHHHHHHHHHHHHH/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;s24;/rC:;.0051,1.0096,0;.8671,-.5065,0;.8772,1.5129,0;8.0333,.4778,0;7.5276,-.385,0;6.0282,.4882,0;1.744,-.0048,0;1.7499,1.0008,0;7.5339,1.3501,0;6.5276,-.3842,0;6.5288,1.3598,0;3.4868,-.0107,0;3.4876,.9907,0;5.0282,.4889,0;2.6071,-.5099,0;2.6189,1.5014,0;10.7675,1.9849,0;11.2723,2.8481,0;9.6907,3.1979,0;9.7896,2.2012,0;12.0381,4.6131,0;4.4389,-.3208,0;10.6117,3.5993,0;2.6004,-1.5099,0;2.6233,2.5014,0;4.4402,1.2993,0;8.0397,2.2128,0;6.0257,-1.2491,0;6.032,2.2276,0;-.4343,-.2478,0;-.4273,1.2607,0;.8649,-1.0065,0;.879,2.0129,0;8.5333,.4752,0;7.776,-.8189,0;10.6095,1.5105,0;11.2229,1.7786,0;11.6746,2.5511,0;11.6105,3.2164,0;9.5397,3.6745,0;9.201,3.0971,0;9.7337,1.7044,0;12.3277,4.2056,0;11.7484,5.0207,0;12.4456,4.9028,0;10.3656,4.0346,0;
Duplicates	CHEMBL5185273_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185273_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185273_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185273_p7.sdf