CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108806_s0 (9437)

Formula C₁₃H₂₁NO₄

MW 255.31

InChIKey HHZLOGRKJZRSFU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.31

logP 1.0491

PSA 55.84

MR 69.796

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.35944

PM7_Total_Energy_ev -3247.5881

PM7_Electronic_Energy_ev -23348.45836

PM7_Dipole_Debye 3.96226

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.341

PM7_LUMO_Energy_ev -0.137

PM7_COSMO_Area_square_ang 268.79

PM7_COSMO_Volue_cubic_ang 313.21

PM7_Electron_Affinity_ev 0.137

PM7_Ionization_Energy_ev 9.341

PM7_Energy_Gap_ev 9.204

PM7_Global_Hardness_ev 4.602

PM7_Global_Softness_ev 0.21729682746631898

PM7_Chemical_Potential_ev -4.739

PM7_Electronigativity_ev 4.739

PM7_Back_Donation_Energy_ev -1.1505

PM7_Electrophilicity_ev 2.4400392220773575

OPENEYE_Name 1-[(2~{S})-2-methoxytetrahydropyran-2-yl]-2-(1-piperidyl)ethane-1,2-dione

SMILES C(=O)(C(=O)N1CCCCC1)C2(CCCCO2)OC

Canonical_SMILES CO[C@]1(CCCCO1)C(=O)C(=O)N1CCCCC1

InChI 1/C13H21NO4/c1-17-13(7-3-6-10-18-13)11(15)12(16)14-8-4-2-5-9-14/h2-10H2,1H3

InChI_3D 1S/C13H21NO4/c1-17-13(7-3-6-10-18-13)11(15)12(16)14-8-4-2-5-9-14/h2-10H2,1H3/t13-/m0/s1

AuxInfo 1/0/N:13,3,4,5,6,7,8,9,10,11,1,2,12,14,15,16,18,17/E:(4,5)(8,9)/rA:39cCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s3;s4;s4;s5;s6;s7;s1s8;;s2s9s10;d1;d2;s11s12;s12s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:.866,3.5104,0;0,3.0104,0;;.5715,6.2204,0;-.8675,.4975,0;.8675,.4975,0;-.4145,6.0534,0;1.2135,5.4536,0;-.8675,1.5027,0;.8675,1.5027,0;-.762,5.1102,0;.866,4.5104,0;3.5733,4.0275,0;0,2.0104,0;1.7321,3.0104,0;-.866,3.5104,0;-.1235,4.3339,0;2.5888,4.2031,0;.321,-.3833,0;-.321,-.3833,0;1.0053,6.4691,0;.4028,6.691,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.4115,6.5534,0;-.9065,6.1427,0;1.6458,5.2023,0;1.5357,5.836,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.1935,5.3628,0;-1.0864,4.7297,0;3.4855,3.5353,0;3.6611,4.5198,0;4.0655,3.9398,0;

Duplicates CHEMBL108806_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108806_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108806_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108806_s0.sdf

Formula	C₁₃H₂₁NO₄
MW	255.31
InChIKey	HHZLOGRKJZRSFU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.31
logP	1.0491
PSA	55.84
MR	69.796
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.35944
PM7_Total_Energy_ev	-3247.5881
PM7_Electronic_Energy_ev	-23348.45836
PM7_Dipole_Debye	3.96226
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.341
PM7_LUMO_Energy_ev	-0.137
PM7_COSMO_Area_square_ang	268.79
PM7_COSMO_Volue_cubic_ang	313.21
PM7_Electron_Affinity_ev	0.137
PM7_Ionization_Energy_ev	9.341
PM7_Energy_Gap_ev	9.204
PM7_Global_Hardness_ev	4.602
PM7_Global_Softness_ev	0.21729682746631898
PM7_Chemical_Potential_ev	-4.739
PM7_Electronigativity_ev	4.739
PM7_Back_Donation_Energy_ev	-1.1505
PM7_Electrophilicity_ev	2.4400392220773575
OPENEYE_Name	1-[(2~{S})-2-methoxytetrahydropyran-2-yl]-2-(1-piperidyl)ethane-1,2-dione
SMILES	C(=O)(C(=O)N1CCCCC1)C2(CCCCO2)OC
Canonical_SMILES	CO[C@]1(CCCCO1)C(=O)C(=O)N1CCCCC1
InChI	1/C13H21NO4/c1-17-13(7-3-6-10-18-13)11(15)12(16)14-8-4-2-5-9-14/h2-10H2,1H3
InChI_3D	1S/C13H21NO4/c1-17-13(7-3-6-10-18-13)11(15)12(16)14-8-4-2-5-9-14/h2-10H2,1H3/t13-/m0/s1
AuxInfo	1/0/N:13,3,4,5,6,7,8,9,10,11,1,2,12,14,15,16,18,17/E:(4,5)(8,9)/rA:39cCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s3;s4;s4;s5;s6;s7;s1s8;;s2s9s10;d1;d2;s11s12;s12s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:.866,3.5104,0;0,3.0104,0;;.5715,6.2204,0;-.8675,.4975,0;.8675,.4975,0;-.4145,6.0534,0;1.2135,5.4536,0;-.8675,1.5027,0;.8675,1.5027,0;-.762,5.1102,0;.866,4.5104,0;3.5733,4.0275,0;0,2.0104,0;1.7321,3.0104,0;-.866,3.5104,0;-.1235,4.3339,0;2.5888,4.2031,0;.321,-.3833,0;-.321,-.3833,0;1.0053,6.4691,0;.4028,6.691,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.4115,6.5534,0;-.9065,6.1427,0;1.6458,5.2023,0;1.5357,5.836,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.1935,5.3628,0;-1.0864,4.7297,0;3.4855,3.5353,0;3.6611,4.5198,0;4.0655,3.9398,0;
Duplicates	CHEMBL108806_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108806_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108806_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108806_s0.sdf