CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189265_s0 (2531323)

Formula C₁₈H₂₀N₂O₃

MW 312.37

InChIKey XAZMJAQYTDMDDL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.94

logP 1.9957

PSA 58.64

MR 91.7827

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.70358

PM7_Total_Energy_ev -3737.84852

PM7_Electronic_Energy_ev -27523.56107

PM7_Dipole_Debye 2.90975

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.082

PM7_LUMO_Energy_ev -1.458

PM7_COSMO_Area_square_ang 336.82

PM7_COSMO_Volue_cubic_ang 379

PM7_Electron_Affinity_ev 1.458

PM7_Ionization_Energy_ev 8.082

PM7_Energy_Gap_ev 6.624

PM7_Global_Hardness_ev 3.312

PM7_Global_Softness_ev 0.30193236714975846

PM7_Chemical_Potential_ev -4.77

PM7_Electronigativity_ev 4.77

PM7_Back_Donation_Energy_ev -0.828

PM7_Electrophilicity_ev 3.4349184782608697

OPENEYE_Name (3~{S})-3-(2-anilinoethyl)-5-methyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione

SMILES c1ccc(cc1)NCCC2C(=O)N(C3(C=CC(=O)C=C3)OC2)C

Canonical_SMILES CN1C(=O)[C@@H](CCNc2ccccc2)CO[C@@]21C=CC(=O)C=C2

InChI 1/C18H20N2O3/c1-20-17(22)14(9-12-19-15-5-3-2-4-6-15)13-23-18(20)10-7-16(21)8-11-18/h2-8,10-11,14,19H,9,12-13H2,1H3

InChI_3D 1S/C18H20N2O3/c1-20-17(22)14(9-12-19-15-5-3-2-4-6-15)13-23-18(20)10-7-16(21)8-11-18/h2-8,10-11,14,19H,9,12-13H2,1H3/t14-/m0/s1

AuxInfo 1/0/N:16,1,2,3,4,5,7,8,17,9,10,18,13,14,6,11,12,15,20,19,21,22,23/E:(3,4)(5,6)(7,8)(10,11)/rA:43cCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7;d8;s7s8;;;s12s13;s9s10;;s14;s17;s12s15s16;s6s18;d11;d12;s13s15;s1;s2;s3;s4;s5;s7;s8;s9;s10;s13;s13;s14;s16;s16;s16;s17;s17;s18;s18;s20;/rC:6.3536,-5.3928,0;5.5889,-4.7484,0;7.296,-5.0582,0;5.7684,-3.7594,0;7.4755,-4.0692,0;6.7126,-3.4147,0;.5079,-.87,0;.5079,.8756,0;1.5181,-.87,0;1.5181,.8756,0;;3.5231,-.8732,0;3.5307,.8664,0;4.0306,-.006,0;2.0231,.0024,0;1.6433,-2.3828,0;5.3655,-1.1376,0;6.1283,-1.7842,0;2.5231,-.87,0;6.8912,-2.4308,0;-1,-.0014,0;4.0192,-1.7415,0;2.5231,.8716,0;6.2643,-5.8848,0;5.1184,-4.9177,0;7.6769,-5.3821,0;5.386,-3.4372,0;7.9467,-3.9019,0;.2589,-1.3036,0;.2583,1.3089,0;1.7679,-1.3032,0;1.7679,1.3087,0;3.4461,1.3592,0;4.0012,1.0356,0;4.4149,.3138,0;1.2111,-2.1314,0;1.3919,-2.815,0;2.0755,-2.6341,0;5.6888,-.7562,0;5.0422,-1.519,0;6.4517,-1.4028,0;5.805,-2.1656,0;7.3619,-2.2621,0;

Duplicates CHEMBL5189265_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189265_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189265_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189265_s0.sdf

Formula	C₁₈H₂₀N₂O₃
MW	312.37
InChIKey	XAZMJAQYTDMDDL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.94
logP	1.9957
PSA	58.64
MR	91.7827
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.70358
PM7_Total_Energy_ev	-3737.84852
PM7_Electronic_Energy_ev	-27523.56107
PM7_Dipole_Debye	2.90975
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.082
PM7_LUMO_Energy_ev	-1.458
PM7_COSMO_Area_square_ang	336.82
PM7_COSMO_Volue_cubic_ang	379
PM7_Electron_Affinity_ev	1.458
PM7_Ionization_Energy_ev	8.082
PM7_Energy_Gap_ev	6.624
PM7_Global_Hardness_ev	3.312
PM7_Global_Softness_ev	0.30193236714975846
PM7_Chemical_Potential_ev	-4.77
PM7_Electronigativity_ev	4.77
PM7_Back_Donation_Energy_ev	-0.828
PM7_Electrophilicity_ev	3.4349184782608697
OPENEYE_Name	(3~{S})-3-(2-anilinoethyl)-5-methyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione
SMILES	c1ccc(cc1)NCCC2C(=O)N(C3(C=CC(=O)C=C3)OC2)C
Canonical_SMILES	CN1C(=O)[C@@H](CCNc2ccccc2)CO[C@@]21C=CC(=O)C=C2
InChI	1/C18H20N2O3/c1-20-17(22)14(9-12-19-15-5-3-2-4-6-15)13-23-18(20)10-7-16(21)8-11-18/h2-8,10-11,14,19H,9,12-13H2,1H3
InChI_3D	1S/C18H20N2O3/c1-20-17(22)14(9-12-19-15-5-3-2-4-6-15)13-23-18(20)10-7-16(21)8-11-18/h2-8,10-11,14,19H,9,12-13H2,1H3/t14-/m0/s1
AuxInfo	1/0/N:16,1,2,3,4,5,7,8,17,9,10,18,13,14,6,11,12,15,20,19,21,22,23/E:(3,4)(5,6)(7,8)(10,11)/rA:43cCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7;d8;s7s8;;;s12s13;s9s10;;s14;s17;s12s15s16;s6s18;d11;d12;s13s15;s1;s2;s3;s4;s5;s7;s8;s9;s10;s13;s13;s14;s16;s16;s16;s17;s17;s18;s18;s20;/rC:6.3536,-5.3928,0;5.5889,-4.7484,0;7.296,-5.0582,0;5.7684,-3.7594,0;7.4755,-4.0692,0;6.7126,-3.4147,0;.5079,-.87,0;.5079,.8756,0;1.5181,-.87,0;1.5181,.8756,0;;3.5231,-.8732,0;3.5307,.8664,0;4.0306,-.006,0;2.0231,.0024,0;1.6433,-2.3828,0;5.3655,-1.1376,0;6.1283,-1.7842,0;2.5231,-.87,0;6.8912,-2.4308,0;-1,-.0014,0;4.0192,-1.7415,0;2.5231,.8716,0;6.2643,-5.8848,0;5.1184,-4.9177,0;7.6769,-5.3821,0;5.386,-3.4372,0;7.9467,-3.9019,0;.2589,-1.3036,0;.2583,1.3089,0;1.7679,-1.3032,0;1.7679,1.3087,0;3.4461,1.3592,0;4.0012,1.0356,0;4.4149,.3138,0;1.2111,-2.1314,0;1.3919,-2.815,0;2.0755,-2.6341,0;5.6888,-.7562,0;5.0422,-1.519,0;6.4517,-1.4028,0;5.805,-2.1656,0;7.3619,-2.2621,0;
Duplicates	CHEMBL5189265_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189265_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189265_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189265_s0.sdf