CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194131_s0 (2536707)

Formula C₁₅H₁₉NO₃

MW 261.32

InChIKey LZDUIOMONHPZCW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 1

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 1.93

logP 1.7752

PSA 46.61

MR 76.903

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.4624

PM7_Total_Energy_ev -3169.79846

PM7_Electronic_Energy_ev -22931.89622

PM7_Dipole_Debye 1.97146

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.776

PM7_LUMO_Energy_ev -1.293

PM7_COSMO_Area_square_ang 283.24

PM7_COSMO_Volue_cubic_ang 330.55

PM7_Electron_Affinity_ev 1.293

PM7_Ionization_Energy_ev 9.776

PM7_Energy_Gap_ev 8.483

PM7_Global_Hardness_ev 4.2415

PM7_Global_Softness_ev 0.23576564894494872

PM7_Chemical_Potential_ev -5.5345

PM7_Electronigativity_ev 5.5345

PM7_Back_Donation_Energy_ev -1.060375

PM7_Electrophilicity_ev 3.610832282211482

OPENEYE_Name (3~{S})-3-allyl-5-isopropyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione

SMILES C1=CC2(C=CC1=O)N(C(=O)C(CO2)CC=C)C(C)C

Canonical_SMILES C=CC[C@H]1CO[C@]2(N(C1=O)C(C)C)C=CC(=O)C=C2

InChI 1/C15H19NO3/c1-4-5-12-10-19-15(8-6-13(17)7-9-15)16(11(2)3)14(12)18/h4,6-9,11-12H,1,5,10H2,2-3H3

InChI_3D 1S/C15H19NO3/c1-4-5-12-10-19-15(8-6-13(17)7-9-15)16(11(2)3)14(12)18/h4,6-9,11-12H,1,5,10H2,2-3H3/t12-/m0/s1

AuxInfo 1/0/N:7,12,13,8,14,1,2,3,4,9,15,10,5,6,11,16,17,18,19/E:(2,3)(6,7)(8,9)/rA:38cCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;d7;;s6s9;s3s4;;;s8s10;s12s13;s6s11s15;d5;d6;s9s11;s1;s2;s3;s4;s7;s7;s8;s9;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s15;/rC:.5079,-.87,0;.5079,.8756,0;1.5181,-.87,0;1.5181,.8756,0;;3.5231,-.8732,0;7.0697,-1.4469,0;6.1283,-1.7842,0;3.5307,.8664,0;4.0306,-.006,0;2.0231,.0024,0;1.1405,-3.2472,0;2.5077,-2.8855,0;5.3655,-1.1376,0;1.6433,-2.3828,0;2.5231,-.87,0;-1,-.0014,0;4.0192,-1.7415,0;2.5231,.8716,0;.2589,-1.3036,0;.2583,1.3089,0;1.7679,-1.3032,0;1.7679,1.3087,0;7.4511,-1.7702,0;7.159,-.9549,0;6.0391,-2.2762,0;3.4461,1.3592,0;4.0012,1.0356,0;4.4149,.3138,0;.7083,-2.9958,0;1.5727,-3.4986,0;.8891,-3.6794,0;2.2563,-3.3177,0;2.7591,-2.4533,0;2.9399,-3.1369,0;5.0422,-1.519,0;5.6888,-.7562,0;1.2111,-2.1314,0;

Duplicates CHEMBL5194131_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194131_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194131_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194131_s0.sdf

Formula	C₁₅H₁₉NO₃
MW	261.32
InChIKey	LZDUIOMONHPZCW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	1
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	1.93
logP	1.7752
PSA	46.61
MR	76.903
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.4624
PM7_Total_Energy_ev	-3169.79846
PM7_Electronic_Energy_ev	-22931.89622
PM7_Dipole_Debye	1.97146
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.776
PM7_LUMO_Energy_ev	-1.293
PM7_COSMO_Area_square_ang	283.24
PM7_COSMO_Volue_cubic_ang	330.55
PM7_Electron_Affinity_ev	1.293
PM7_Ionization_Energy_ev	9.776
PM7_Energy_Gap_ev	8.483
PM7_Global_Hardness_ev	4.2415
PM7_Global_Softness_ev	0.23576564894494872
PM7_Chemical_Potential_ev	-5.5345
PM7_Electronigativity_ev	5.5345
PM7_Back_Donation_Energy_ev	-1.060375
PM7_Electrophilicity_ev	3.610832282211482
OPENEYE_Name	(3~{S})-3-allyl-5-isopropyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione
SMILES	C1=CC2(C=CC1=O)N(C(=O)C(CO2)CC=C)C(C)C
Canonical_SMILES	C=CC[C@H]1CO[C@]2(N(C1=O)C(C)C)C=CC(=O)C=C2
InChI	1/C15H19NO3/c1-4-5-12-10-19-15(8-6-13(17)7-9-15)16(11(2)3)14(12)18/h4,6-9,11-12H,1,5,10H2,2-3H3
InChI_3D	1S/C15H19NO3/c1-4-5-12-10-19-15(8-6-13(17)7-9-15)16(11(2)3)14(12)18/h4,6-9,11-12H,1,5,10H2,2-3H3/t12-/m0/s1
AuxInfo	1/0/N:7,12,13,8,14,1,2,3,4,9,15,10,5,6,11,16,17,18,19/E:(2,3)(6,7)(8,9)/rA:38cCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;d7;;s6s9;s3s4;;;s8s10;s12s13;s6s11s15;d5;d6;s9s11;s1;s2;s3;s4;s7;s7;s8;s9;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s15;/rC:.5079,-.87,0;.5079,.8756,0;1.5181,-.87,0;1.5181,.8756,0;;3.5231,-.8732,0;7.0697,-1.4469,0;6.1283,-1.7842,0;3.5307,.8664,0;4.0306,-.006,0;2.0231,.0024,0;1.1405,-3.2472,0;2.5077,-2.8855,0;5.3655,-1.1376,0;1.6433,-2.3828,0;2.5231,-.87,0;-1,-.0014,0;4.0192,-1.7415,0;2.5231,.8716,0;.2589,-1.3036,0;.2583,1.3089,0;1.7679,-1.3032,0;1.7679,1.3087,0;7.4511,-1.7702,0;7.159,-.9549,0;6.0391,-2.2762,0;3.4461,1.3592,0;4.0012,1.0356,0;4.4149,.3138,0;.7083,-2.9958,0;1.5727,-3.4986,0;.8891,-3.6794,0;2.2563,-3.3177,0;2.7591,-2.4533,0;2.9399,-3.1369,0;5.0422,-1.519,0;5.6888,-.7562,0;1.2111,-2.1314,0;
Duplicates	CHEMBL5194131_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194131_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194131_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194131_s0.sdf