CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193070_s0 (2535529)

Formula C₁₇H₁₉N₃O₃

MW 313.36

InChIKey CPVLVYBTHSBKOE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.75

logP 1.3907

PSA 71.53

MR 89.5777

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.75755

PM7_Total_Energy_ev -3787.52905

PM7_Electronic_Energy_ev -27602.47679

PM7_Dipole_Debye 5.38588

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.415

PM7_LUMO_Energy_ev -1.49

PM7_COSMO_Area_square_ang 333.11

PM7_COSMO_Volue_cubic_ang 374.45

PM7_Electron_Affinity_ev 1.49

PM7_Ionization_Energy_ev 8.415

PM7_Energy_Gap_ev 6.925

PM7_Global_Hardness_ev 3.4625

PM7_Global_Softness_ev 0.2888086642599278

PM7_Chemical_Potential_ev -4.9525

PM7_Electronigativity_ev 4.9525

PM7_Back_Donation_Energy_ev -0.865625

PM7_Electrophilicity_ev 3.5418420577617327

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

SMILES c1cc(cnc1)NCCC2C(=O)N(C3(C=CC(=O)C=C3)OC2)C

Canonical_SMILES O=C1C=C[C@]2(C=C1)OC[C@@H](C(=O)N2C)CCNc1cccnc1

InChI 1/C17H19N3O3/c1-20-16(22)13(6-10-19-14-3-2-9-18-11-14)12-23-17(20)7-4-15(21)5-8-17/h2-5,7-9,11,13,19H,6,10,12H2,1H3

InChI_3D 1S/C17H19N3O3/c1-20-16(22)13(6-10-19-14-3-2-9-18-11-14)12-23-17(20)7-4-15(21)5-8-17/h2-5,7-9,11,13,19H,6,10,12H2,1H3/t13-/m0/s1

AuxInfo 1/0/N:15,1,2,6,7,16,8,9,3,17,4,12,13,5,10,11,14,18,20,19,21,22,23/E:(4,5)(7,8)/rA:42cCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;;d6;d7;s6s7;;;s11s12;s8s9;;s13;s16;d3s4;s11s14s15;s5s17;d10;d11;s12s14;s1;s2;s3;s4;s6;s7;s8;s9;s12;s12;s13;s15;s15;s15;s16;s16;s17;s17;s20;/rC:7.3002,-5.0472,0;7.4745,-4.0625,0;6.3544,-5.3876,0;5.7668,-3.7552,0;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;5.5829,-4.7433,0;2.5231,-.87,0;6.8912,-2.4308,0;-1,-.0014,0;4.0192,-1.7415,0;2.5231,.8716,0;7.6825,-5.3694,0;7.9449,-3.8931,0;6.2673,-5.88,0;5.3859,-3.4313,0;.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 CHEMBL5193070_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193070_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193070_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193070_s0.sdf

Formula	C₁₇H₁₉N₃O₃
MW	313.36
InChIKey	CPVLVYBTHSBKOE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.75
logP	1.3907
PSA	71.53
MR	89.5777
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.75755
PM7_Total_Energy_ev	-3787.52905
PM7_Electronic_Energy_ev	-27602.47679
PM7_Dipole_Debye	5.38588
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.415
PM7_LUMO_Energy_ev	-1.49
PM7_COSMO_Area_square_ang	333.11
PM7_COSMO_Volue_cubic_ang	374.45
PM7_Electron_Affinity_ev	1.49
PM7_Ionization_Energy_ev	8.415
PM7_Energy_Gap_ev	6.925
PM7_Global_Hardness_ev	3.4625
PM7_Global_Softness_ev	0.2888086642599278
PM7_Chemical_Potential_ev	-4.9525
PM7_Electronigativity_ev	4.9525
PM7_Back_Donation_Energy_ev	-0.865625
PM7_Electrophilicity_ev	3.5418420577617327
OPENEYE_Name	(3~{S})-5-methyl-3-[2-(3-pyridylamino)ethyl]-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione
SMILES	c1cc(cnc1)NCCC2C(=O)N(C3(C=CC(=O)C=C3)OC2)C
Canonical_SMILES	O=C1C=C[C@]2(C=C1)OC[C@@H](C(=O)N2C)CCNc1cccnc1
InChI	1/C17H19N3O3/c1-20-16(22)13(6-10-19-14-3-2-9-18-11-14)12-23-17(20)7-4-15(21)5-8-17/h2-5,7-9,11,13,19H,6,10,12H2,1H3
InChI_3D	1S/C17H19N3O3/c1-20-16(22)13(6-10-19-14-3-2-9-18-11-14)12-23-17(20)7-4-15(21)5-8-17/h2-5,7-9,11,13,19H,6,10,12H2,1H3/t13-/m0/s1
AuxInfo	1/0/N:15,1,2,6,7,16,8,9,3,17,4,12,13,5,10,11,14,18,20,19,21,22,23/E:(4,5)(7,8)/rA:42cCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;;d6;d7;s6s7;;;s11s12;s8s9;;s13;s16;d3s4;s11s14s15;s5s17;d10;d11;s12s14;s1;s2;s3;s4;s6;s7;s8;s9;s12;s12;s13;s15;s15;s15;s16;s16;s17;s17;s20;/rC:7.3002,-5.0472,0;7.4745,-4.0625,0;6.3544,-5.3876,0;5.7668,-3.7552,0;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;5.5829,-4.7433,0;2.5231,-.87,0;6.8912,-2.4308,0;-1,-.0014,0;4.0192,-1.7415,0;2.5231,.8716,0;7.6825,-5.3694,0;7.9449,-3.8931,0;6.2673,-5.88,0;5.3859,-3.4313,0;.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	CHEMBL5193070_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193070_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193070_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193070_s0.sdf