CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185535 (2527326)

Formula C₁₅H₁₂ClNO₃

MW 289.72

InChIKey PSWUWWWHDYQYDF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.39

logP 2.0281

PSA 46.61

MR 78.032

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.33358

PM7_Total_Energy_ev -3342.00709

PM7_Electronic_Energy_ev -23246.82139

PM7_Dipole_Debye 2.42824

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.972

PM7_LUMO_Energy_ev -1.293

PM7_COSMO_Area_square_ang 266.44

PM7_COSMO_Volue_cubic_ang 323.44

PM7_Electron_Affinity_ev 1.293

PM7_Ionization_Energy_ev 9.972

PM7_Energy_Gap_ev 8.679

PM7_Global_Hardness_ev 4.3395

PM7_Global_Softness_ev 0.23044129508007835

PM7_Chemical_Potential_ev -5.6325

PM7_Electronigativity_ev 5.6325

PM7_Back_Donation_Energy_ev -1.084875

PM7_Electrophilicity_ev 3.655381524369167

OPENEYE_Name 4-[(2-chlorophenyl)methyl]-1-oxa-4-azaspiro[4.5]deca-6,9-diene-3,8-dione

SMILES c1ccc(c(c1)CN2C(=O)COC23C=CC(=O)C=C3)Cl

Canonical_SMILES O=C1C=C[C@]2(C=C1)OCC(=O)N2Cc1ccccc1Cl

InChI 1/C15H12ClNO3/c16-13-4-2-1-3-11(13)9-17-14(19)10-20-15(17)7-5-12(18)6-8-15/h1-8H,9-10H2

InChI_3D 1S/C15H12ClNO3/c16-13-4-2-1-3-11(13)9-17-14(19)10-20-15(17)7-5-12(18)6-8-15/h1-8H,9-10H2

AuxInfo 1/0/N:1,2,3,4,7,8,9,10,15,13,5,11,6,12,14,20,16,17,18,19/E:(5,6)(7,8)/rA:32nCCCCCCCCCCCCCCCNOOOClHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7;d8;s7s8;;s12;s9s10;s5;s12s14s15;d11;d12;s13s14;s6;s1;s2;s3;s4;s7;s8;s9;s10;s13;s13;s15;s15;/rC:.4935,-4.6016,0;1.162,-5.3453,0;.7977,-3.649,0;2.1448,-5.1342,0;1.7805,-3.4379,0;2.459,-4.1794,0;.5073,-.869,0;.5073,.8746,0;1.5163,-.869,0;1.5163,.8746,0;;3.575,-.5016,0;3.57,.5074,0;2.0197,-.0049,0;2.0847,-2.4853,0;2.617,-.8182,0;-1,-.0014,0;4.3869,-1.0853,0;2.6088,.8144,0;3.4367,-3.9694,0;.0046,-4.7066,0;1.0079,-5.8209,0;.4618,-3.2786,0;2.4791,-5.506,0;.2583,-1.3026,0;.2577,1.3079,0;1.7655,-1.3025,0;1.7671,1.3071,0;3.6715,.997,0;4.0675,.4576,0;1.6084,-2.3332,0;2.561,-2.6374,0;

Duplicates CHEMBL5185535

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185535.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185535.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185535.sdf

Formula	C₁₅H₁₂ClNO₃
MW	289.72
InChIKey	PSWUWWWHDYQYDF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.39
logP	2.0281
PSA	46.61
MR	78.032
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.33358
PM7_Total_Energy_ev	-3342.00709
PM7_Electronic_Energy_ev	-23246.82139
PM7_Dipole_Debye	2.42824
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.972
PM7_LUMO_Energy_ev	-1.293
PM7_COSMO_Area_square_ang	266.44
PM7_COSMO_Volue_cubic_ang	323.44
PM7_Electron_Affinity_ev	1.293
PM7_Ionization_Energy_ev	9.972
PM7_Energy_Gap_ev	8.679
PM7_Global_Hardness_ev	4.3395
PM7_Global_Softness_ev	0.23044129508007835
PM7_Chemical_Potential_ev	-5.6325
PM7_Electronigativity_ev	5.6325
PM7_Back_Donation_Energy_ev	-1.084875
PM7_Electrophilicity_ev	3.655381524369167
OPENEYE_Name	4-[(2-chlorophenyl)methyl]-1-oxa-4-azaspiro[4.5]deca-6,9-diene-3,8-dione
SMILES	c1ccc(c(c1)CN2C(=O)COC23C=CC(=O)C=C3)Cl
Canonical_SMILES	O=C1C=C[C@]2(C=C1)OCC(=O)N2Cc1ccccc1Cl
InChI	1/C15H12ClNO3/c16-13-4-2-1-3-11(13)9-17-14(19)10-20-15(17)7-5-12(18)6-8-15/h1-8H,9-10H2
InChI_3D	1S/C15H12ClNO3/c16-13-4-2-1-3-11(13)9-17-14(19)10-20-15(17)7-5-12(18)6-8-15/h1-8H,9-10H2
AuxInfo	1/0/N:1,2,3,4,7,8,9,10,15,13,5,11,6,12,14,20,16,17,18,19/E:(5,6)(7,8)/rA:32nCCCCCCCCCCCCCCCNOOOClHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7;d8;s7s8;;s12;s9s10;s5;s12s14s15;d11;d12;s13s14;s6;s1;s2;s3;s4;s7;s8;s9;s10;s13;s13;s15;s15;/rC:.4935,-4.6016,0;1.162,-5.3453,0;.7977,-3.649,0;2.1448,-5.1342,0;1.7805,-3.4379,0;2.459,-4.1794,0;.5073,-.869,0;.5073,.8746,0;1.5163,-.869,0;1.5163,.8746,0;;3.575,-.5016,0;3.57,.5074,0;2.0197,-.0049,0;2.0847,-2.4853,0;2.617,-.8182,0;-1,-.0014,0;4.3869,-1.0853,0;2.6088,.8144,0;3.4367,-3.9694,0;.0046,-4.7066,0;1.0079,-5.8209,0;.4618,-3.2786,0;2.4791,-5.506,0;.2583,-1.3026,0;.2577,1.3079,0;1.7655,-1.3025,0;1.7671,1.3071,0;3.6715,.997,0;4.0675,.4576,0;1.6084,-2.3332,0;2.561,-2.6374,0;
Duplicates	CHEMBL5185535
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185535.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185535.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185535.sdf