CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185280_p0 (2527048)

Formula C₂₂H₁₇ClN₂O₄

MW 408.84

InChIKey YCVBJLPUHFLOKL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 29

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 3.27

logP 3.7912

PSA 72.64

MR 110.673

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.92551

PM7_Total_Energy_ev -4749.70968

PM7_Electronic_Energy_ev -37053.32072

PM7_Dipole_Debye 3.80519

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.085

PM7_LUMO_Energy_ev -2.104

PM7_COSMO_Area_square_ang 403.92

PM7_COSMO_Volue_cubic_ang 451.94

PM7_Electron_Affinity_ev 2.104

PM7_Ionization_Energy_ev 9.085

PM7_Energy_Gap_ev 6.981

PM7_Global_Hardness_ev 3.4905

PM7_Global_Softness_ev 0.28649190660363844

PM7_Chemical_Potential_ev -5.5945

PM7_Electronigativity_ev 5.5945

PM7_Back_Donation_Energy_ev -0.872625

PM7_Electrophilicity_ev 4.483373478011746

OPENEYE_Name 2-[3-chloro-5-[(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)c4cc(cc(c4)Cl)OC5CCN(C5)C)C2=O

Canonical_SMILES CN1CC[C@H](C1)Oc1cc(Cl)cc(c1)c1nc2c(o1)C(=O)c1c(C2=O)cccc1

InChI 1/C22H17ClN2O4/c1-25-7-6-14(11-25)28-15-9-12(8-13(23)10-15)22-24-18-19(26)16-4-2-3-5-17(16)20(27)21(18)29-22/h2-5,8-10,14H,6-7,11H2,1H3

InChI_3D 1S/C22H17ClN2O4/c1-25-7-6-14(11-25)28-15-9-12(8-13(23)10-15)22-24-18-19(26)16-4-2-3-5-17(16)20(27)21(18)29-22/h2-5,8-10,14H,6-7,11H2,1H3/t14-/m1/s1

AuxInfo 1/0/N:22,1,2,3,4,18,19,6,5,7,20,8,12,21,11,9,10,13,16,17,14,15,29,23,24,25,26,28,27/rA:46cCCCCCCCCCCCCCCCCCCCCCCNNOOOOClHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5s6;d3;d4s9;s5d7;d6s7;;d13;s8;s9s13;s10s14;;s18;;s18s20;;s13d15;s19s20s22;d16;d17;s14s15;s11s21;s12;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;/rC:;.0051,1.0096,0;.8671,-.5065,0;.8772,1.5129,0;6.5301,1.3531,0;6.5314,-.382,0;8.0334,.4866,0;6.0282,.4882,0;1.744,-.0048,0;1.7499,1.0008,0;7.5301,1.3568,0;7.5366,-.3872,0;3.4868,-.0107,0;3.4876,.9907,0;5.0282,.4889,0;2.6071,-.5099,0;2.6189,1.5014,0;10.758,2.02,0;11.2552,2.8875,0;9.6706,3.2234,0;9.7782,2.2277,0;10.7968,4.6109,0;4.4389,-.3208,0;10.5879,3.6329,0;2.6004,-1.5099,0;2.6233,2.5014,0;4.4402,1.2993,0;8.0282,2.2239,0;8.0372,-1.2529,0;-.4343,-.2478,0;-.4273,1.2607,0;.8649,-1.0065,0;.879,2.0129,0;6.2798,1.786,0;6.2805,-.8145,0;8.5334,.4884,0;10.6042,1.5442,0;11.2152,1.8177,0;11.66,2.5941,0;11.5901,3.2588,0;9.5153,3.6987,0;9.1818,3.1183,0;9.7267,1.7303,0;11.2858,4.5064,0;10.3078,4.7153,0;10.9012,5.0998,0;

Duplicates CHEMBL5185280_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185280_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185280_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185280_p0.sdf

Formula	C₂₂H₁₇ClN₂O₄
MW	408.84
InChIKey	YCVBJLPUHFLOKL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	29
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	3.27
logP	3.7912
PSA	72.64
MR	110.673
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.92551
PM7_Total_Energy_ev	-4749.70968
PM7_Electronic_Energy_ev	-37053.32072
PM7_Dipole_Debye	3.80519
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.085
PM7_LUMO_Energy_ev	-2.104
PM7_COSMO_Area_square_ang	403.92
PM7_COSMO_Volue_cubic_ang	451.94
PM7_Electron_Affinity_ev	2.104
PM7_Ionization_Energy_ev	9.085
PM7_Energy_Gap_ev	6.981
PM7_Global_Hardness_ev	3.4905
PM7_Global_Softness_ev	0.28649190660363844
PM7_Chemical_Potential_ev	-5.5945
PM7_Electronigativity_ev	5.5945
PM7_Back_Donation_Energy_ev	-0.872625
PM7_Electrophilicity_ev	4.483373478011746
OPENEYE_Name	2-[3-chloro-5-[(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)c4cc(cc(c4)Cl)OC5CCN(C5)C)C2=O
Canonical_SMILES	CN1CC[C@H](C1)Oc1cc(Cl)cc(c1)c1nc2c(o1)C(=O)c1c(C2=O)cccc1
InChI	1/C22H17ClN2O4/c1-25-7-6-14(11-25)28-15-9-12(8-13(23)10-15)22-24-18-19(26)16-4-2-3-5-17(16)20(27)21(18)29-22/h2-5,8-10,14H,6-7,11H2,1H3
InChI_3D	1S/C22H17ClN2O4/c1-25-7-6-14(11-25)28-15-9-12(8-13(23)10-15)22-24-18-19(26)16-4-2-3-5-17(16)20(27)21(18)29-22/h2-5,8-10,14H,6-7,11H2,1H3/t14-/m1/s1
AuxInfo	1/0/N:22,1,2,3,4,18,19,6,5,7,20,8,12,21,11,9,10,13,16,17,14,15,29,23,24,25,26,28,27/rA:46cCCCCCCCCCCCCCCCCCCCCCCNNOOOOClHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5s6;d3;d4s9;s5d7;d6s7;;d13;s8;s9s13;s10s14;;s18;;s18s20;;s13d15;s19s20s22;d16;d17;s14s15;s11s21;s12;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;/rC:;.0051,1.0096,0;.8671,-.5065,0;.8772,1.5129,0;6.5301,1.3531,0;6.5314,-.382,0;8.0334,.4866,0;6.0282,.4882,0;1.744,-.0048,0;1.7499,1.0008,0;7.5301,1.3568,0;7.5366,-.3872,0;3.4868,-.0107,0;3.4876,.9907,0;5.0282,.4889,0;2.6071,-.5099,0;2.6189,1.5014,0;10.758,2.02,0;11.2552,2.8875,0;9.6706,3.2234,0;9.7782,2.2277,0;10.7968,4.6109,0;4.4389,-.3208,0;10.5879,3.6329,0;2.6004,-1.5099,0;2.6233,2.5014,0;4.4402,1.2993,0;8.0282,2.2239,0;8.0372,-1.2529,0;-.4343,-.2478,0;-.4273,1.2607,0;.8649,-1.0065,0;.879,2.0129,0;6.2798,1.786,0;6.2805,-.8145,0;8.5334,.4884,0;10.6042,1.5442,0;11.2152,1.8177,0;11.66,2.5941,0;11.5901,3.2588,0;9.5153,3.6987,0;9.1818,3.1183,0;9.7267,1.7303,0;11.2858,4.5064,0;10.3078,4.7153,0;10.9012,5.0998,0;
Duplicates	CHEMBL5185280_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185280_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185280_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185280_p0.sdf