CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195470 (2538193)

Formula C₁₅H₁₂ClNO₃

MW 289.72

InChIKey SXIBBXUUCYWHGX-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 -52.30922

PM7_Total_Energy_ev -3341.94842

PM7_Electronic_Energy_ev -22945.83884

PM7_Dipole_Debye 2.52432

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.922

PM7_LUMO_Energy_ev -1.411

PM7_COSMO_Area_square_ang 272.2

PM7_COSMO_Volue_cubic_ang 326.48

PM7_Electron_Affinity_ev 1.411

PM7_Ionization_Energy_ev 9.922

PM7_Energy_Gap_ev 8.511

PM7_Global_Hardness_ev 4.2555

PM7_Global_Softness_ev 0.2349900129244507

PM7_Chemical_Potential_ev -5.6665

PM7_Electronigativity_ev 5.6665

PM7_Back_Donation_Energy_ev -1.063875

PM7_Electrophilicity_ev 3.77267327576078

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

SMILES c1cc(cc(c1)Cl)CN2C(=O)COC23C=CC(=O)C=C3

Canonical_SMILES O=C1C=C[C@]2(C=C1)OCC(=O)N2Cc1cccc(c1)Cl

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

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

AuxInfo 1/0/N:1,2,3,7,8,9,10,4,15,13,5,6,11,12,14,20,16,17,18,19/E:(4,5)(6,7)/rA:32nCCCCCCCCCCCCCCCNOOOClHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;d7;d8;s7s8;;s12;s9s10;s5;s12s14s15;d11;d12;s13s14;s6;s1;s2;s3;s4;s7;s8;s9;s10;s13;s13;s15;s15;/rC:2.1523,-5.1326,0;2.4523,-4.1786,0;1.1704,-5.348,0;.7986,-3.6533,0;1.7805,-3.4379,0;.4886,-4.6094,0;.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;-.4881,-4.8237,0;2.4898,-5.5015,0;2.9407,-4.0715,0;1.0205,-5.825,0;.4628,-3.2829,0;.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 CHEMBL5195470

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195470.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195470.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195470.sdf

Formula	C₁₅H₁₂ClNO₃
MW	289.72
InChIKey	SXIBBXUUCYWHGX-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	-52.30922
PM7_Total_Energy_ev	-3341.94842
PM7_Electronic_Energy_ev	-22945.83884
PM7_Dipole_Debye	2.52432
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.922
PM7_LUMO_Energy_ev	-1.411
PM7_COSMO_Area_square_ang	272.2
PM7_COSMO_Volue_cubic_ang	326.48
PM7_Electron_Affinity_ev	1.411
PM7_Ionization_Energy_ev	9.922
PM7_Energy_Gap_ev	8.511
PM7_Global_Hardness_ev	4.2555
PM7_Global_Softness_ev	0.2349900129244507
PM7_Chemical_Potential_ev	-5.6665
PM7_Electronigativity_ev	5.6665
PM7_Back_Donation_Energy_ev	-1.063875
PM7_Electrophilicity_ev	3.77267327576078
OPENEYE_Name	4-[(3-chlorophenyl)methyl]-1-oxa-4-azaspiro[4.5]deca-6,9-diene-3,8-dione
SMILES	c1cc(cc(c1)Cl)CN2C(=O)COC23C=CC(=O)C=C3
Canonical_SMILES	O=C1C=C[C@]2(C=C1)OCC(=O)N2Cc1cccc(c1)Cl
InChI	1/C15H12ClNO3/c16-12-3-1-2-11(8-12)9-17-14(19)10-20-15(17)6-4-13(18)5-7-15/h1-8H,9-10H2
InChI_3D	1S/C15H12ClNO3/c16-12-3-1-2-11(8-12)9-17-14(19)10-20-15(17)6-4-13(18)5-7-15/h1-8H,9-10H2
AuxInfo	1/0/N:1,2,3,7,8,9,10,4,15,13,5,6,11,12,14,20,16,17,18,19/E:(4,5)(6,7)/rA:32nCCCCCCCCCCCCCCCNOOOClHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;d7;d8;s7s8;;s12;s9s10;s5;s12s14s15;d11;d12;s13s14;s6;s1;s2;s3;s4;s7;s8;s9;s10;s13;s13;s15;s15;/rC:2.1523,-5.1326,0;2.4523,-4.1786,0;1.1704,-5.348,0;.7986,-3.6533,0;1.7805,-3.4379,0;.4886,-4.6094,0;.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;-.4881,-4.8237,0;2.4898,-5.5015,0;2.9407,-4.0715,0;1.0205,-5.825,0;.4628,-3.2829,0;.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	CHEMBL5195470
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195470.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195470.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195470.sdf