CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196686_p0 (2539497)

Formula C₂₂H₁₇ClN₂O₄

MW 408.84

InChIKey CBCIEAZGJGQSMW-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 -36.65179

PM7_Total_Energy_ev -4749.63928

PM7_Electronic_Energy_ev -37353.98592

PM7_Dipole_Debye 3.4203

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.088

PM7_LUMO_Energy_ev -2.015

PM7_COSMO_Area_square_ang 401.44

PM7_COSMO_Volue_cubic_ang 449.52

PM7_Electron_Affinity_ev 2.015

PM7_Ionization_Energy_ev 9.088

PM7_Energy_Gap_ev 7.073

PM7_Global_Hardness_ev 3.5365

PM7_Global_Softness_ev 0.28276544606249115

PM7_Chemical_Potential_ev -5.5515

PM7_Electronigativity_ev 5.5515

PM7_Back_Donation_Energy_ev -0.884125

PM7_Electrophilicity_ev 4.357295666619539

OPENEYE_Name 2-[2-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(ccc4Cl)OC5CCN(C5)C)C2=O

Canonical_SMILES CN1CC[C@H](C1)Oc1ccc(c(c1)c1nc2c(o1)C(=O)c1c(C2=O)cccc1)Cl

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

InChI_3D 1S/C22H17ClN2O4/c1-25-9-8-13(11-25)28-12-6-7-17(23)16(10-12)22-24-18-19(26)14-4-2-3-5-15(14)20(27)21(18)29-22/h2-7,10,13H,8-9,11H2,1H3/t13-/m1/s1

AuxInfo 1/0/N:22,1,2,3,4,5,6,18,19,7,20,11,21,9,10,8,12,13,16,17,14,15,29,23,24,25,26,28,27/rA:46cCCCCCCCCCCCCCCCCCCCCCCNNOOOOClHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s7;d3;d4s9;s5d7;s6d8;;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;8.0333,.4956,0;7.5327,-.376,0;6.5289,1.3598,0;6.0282,.4882,0;1.744,-.0048,0;1.7499,1.0008,0;7.5289,1.3591,0;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;6.4756,4.4815,0;6.9746,5.3481,0;8.063,4.1485,0;7.1486,3.7399,0;8.6941,5.8204,0;4.4389,-.3208,0;7.9546,5.1473,0;2.6004,-1.5099,0;2.6233,2.5014,0;4.4402,1.2993,0;8.027,2.2263,0;6.0295,-1.2513,0;-.4343,-.2478,0;-.4273,1.2607,0;.8649,-1.0065,0;.879,2.0129,0;8.5333,.4975,0;7.7849,-.8077,0;6.2785,1.7926,0;6.1422,4.109,0;6.0705,4.7746,0;6.5171,5.55,0;7.1266,5.8245,0;8.5518,4.2538,0;8.2185,3.6733,0;6.745,3.4447,0;8.3576,6.1901,0;9.0307,5.4506,0;9.0639,6.1569,0;

Duplicates CHEMBL5196686_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196686_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196686_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196686_p0.sdf

Formula	C₂₂H₁₇ClN₂O₄
MW	408.84
InChIKey	CBCIEAZGJGQSMW-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	-36.65179
PM7_Total_Energy_ev	-4749.63928
PM7_Electronic_Energy_ev	-37353.98592
PM7_Dipole_Debye	3.4203
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.088
PM7_LUMO_Energy_ev	-2.015
PM7_COSMO_Area_square_ang	401.44
PM7_COSMO_Volue_cubic_ang	449.52
PM7_Electron_Affinity_ev	2.015
PM7_Ionization_Energy_ev	9.088
PM7_Energy_Gap_ev	7.073
PM7_Global_Hardness_ev	3.5365
PM7_Global_Softness_ev	0.28276544606249115
PM7_Chemical_Potential_ev	-5.5515
PM7_Electronigativity_ev	5.5515
PM7_Back_Donation_Energy_ev	-0.884125
PM7_Electrophilicity_ev	4.357295666619539
OPENEYE_Name	2-[2-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(ccc4Cl)OC5CCN(C5)C)C2=O
Canonical_SMILES	CN1CC[C@H](C1)Oc1ccc(c(c1)c1nc2c(o1)C(=O)c1c(C2=O)cccc1)Cl
InChI	1/C22H17ClN2O4/c1-25-9-8-13(11-25)28-12-6-7-17(23)16(10-12)22-24-18-19(26)14-4-2-3-5-15(14)20(27)21(18)29-22/h2-7,10,13H,8-9,11H2,1H3
InChI_3D	1S/C22H17ClN2O4/c1-25-9-8-13(11-25)28-12-6-7-17(23)16(10-12)22-24-18-19(26)14-4-2-3-5-15(14)20(27)21(18)29-22/h2-7,10,13H,8-9,11H2,1H3/t13-/m1/s1
AuxInfo	1/0/N:22,1,2,3,4,5,6,18,19,7,20,11,21,9,10,8,12,13,16,17,14,15,29,23,24,25,26,28,27/rA:46cCCCCCCCCCCCCCCCCCCCCCCNNOOOOClHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s7;d3;d4s9;s5d7;s6d8;;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;8.0333,.4956,0;7.5327,-.376,0;6.5289,1.3598,0;6.0282,.4882,0;1.744,-.0048,0;1.7499,1.0008,0;7.5289,1.3591,0;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;6.4756,4.4815,0;6.9746,5.3481,0;8.063,4.1485,0;7.1486,3.7399,0;8.6941,5.8204,0;4.4389,-.3208,0;7.9546,5.1473,0;2.6004,-1.5099,0;2.6233,2.5014,0;4.4402,1.2993,0;8.027,2.2263,0;6.0295,-1.2513,0;-.4343,-.2478,0;-.4273,1.2607,0;.8649,-1.0065,0;.879,2.0129,0;8.5333,.4975,0;7.7849,-.8077,0;6.2785,1.7926,0;6.1422,4.109,0;6.0705,4.7746,0;6.5171,5.55,0;7.1266,5.8245,0;8.5518,4.2538,0;8.2185,3.6733,0;6.745,3.4447,0;8.3576,6.1901,0;9.0307,5.4506,0;9.0639,6.1569,0;
Duplicates	CHEMBL5196686_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196686_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196686_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196686_p0.sdf