CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182908 (97828)

Formula C₁₇H₂₁NO₅

MW 319.36

InChIKey HPXUNEGPCPQBQY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.56

logP 2.2026

PSA 65.07

MR 89.948

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.12745

PM7_Total_Energy_ev -4033.30036

PM7_Electronic_Energy_ev -29136.50372

PM7_Dipole_Debye 4.25162

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.902

PM7_LUMO_Energy_ev -0.645

PM7_COSMO_Area_square_ang 345.76

PM7_COSMO_Volue_cubic_ang 381.79

PM7_Electron_Affinity_ev 0.645

PM7_Ionization_Energy_ev 8.902

PM7_Energy_Gap_ev 8.257

PM7_Global_Hardness_ev 4.1285

PM7_Global_Softness_ev 0.24221872350732712

PM7_Chemical_Potential_ev -4.7735

PM7_Electronigativity_ev 4.7735

PM7_Back_Donation_Energy_ev -1.032125

PM7_Electrophilicity_ev 2.759634522223568

OPENEYE_Name 1-[(~{E})-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-2-one

SMILES c1c(cc(c(c1OC)OC)OC)C=CC(=O)N2C(=O)CCCC2

Canonical_SMILES COc1cc(/C=C/C(=O)N2CCCCC2=O)cc(c1OC)OC

InChI 1/C17H21NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h7-8,10-11H,4-6,9H2,1-3H3

InChI_3D 1S/C17H21NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h7-8,10-11H,4-6,9H2,1-3H3/b8-7+

AuxInfo 1/0/N:15,16,17,12,13,11,8,9,14,1,2,3,4,5,7,10,6,18,19,20,21,22,23/E:(1,2)(10,11)(13,14)(21,22)/rA:44nCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;s3;w8;s9;s7;s11;s12;s13;;;;s7s10s14;d7;d10;s4s15;s5s16;s6s17;s1;s2;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:2.5966,4.5079,0;1.7291,6.0104,0;1.7321,5.0104,0;3.4672,5.0105,0;2.5997,6.513,0;3.4731,6.0156,0;-.8675,1.5027,0;.866,4.5104,0;.866,3.5104,0;0,3.0104,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;4.3288,3.5079,0;3.4613,8.0156,0;5.2052,6.0156,0;0,2.0104,0;-1.735,2.0001,0;-.866,3.5104,0;4.3317,4.5079,0;2.5967,7.513,0;4.3391,6.5156,0;2.5959,4.0079,0;1.2958,6.2598,0;.433,4.7604,0;1.299,3.2604,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;3.8288,3.5094,0;4.8288,3.5064,0;4.3273,3.0079,0;3.7125,7.5833,0;3.21,8.4478,0;3.8935,8.2669,0;4.9552,5.5826,0;5.4552,6.4486,0;5.6382,5.7656,0;

Duplicates ChEBI182908

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182908.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182908.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182908.sdf

Formula	C₁₇H₂₁NO₅
MW	319.36
InChIKey	HPXUNEGPCPQBQY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.56
logP	2.2026
PSA	65.07
MR	89.948
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.12745
PM7_Total_Energy_ev	-4033.30036
PM7_Electronic_Energy_ev	-29136.50372
PM7_Dipole_Debye	4.25162
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.902
PM7_LUMO_Energy_ev	-0.645
PM7_COSMO_Area_square_ang	345.76
PM7_COSMO_Volue_cubic_ang	381.79
PM7_Electron_Affinity_ev	0.645
PM7_Ionization_Energy_ev	8.902
PM7_Energy_Gap_ev	8.257
PM7_Global_Hardness_ev	4.1285
PM7_Global_Softness_ev	0.24221872350732712
PM7_Chemical_Potential_ev	-4.7735
PM7_Electronigativity_ev	4.7735
PM7_Back_Donation_Energy_ev	-1.032125
PM7_Electrophilicity_ev	2.759634522223568
OPENEYE_Name	1-[(~{E})-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-2-one
SMILES	c1c(cc(c(c1OC)OC)OC)C=CC(=O)N2C(=O)CCCC2
Canonical_SMILES	COc1cc(/C=C/C(=O)N2CCCCC2=O)cc(c1OC)OC
InChI	1/C17H21NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h7-8,10-11H,4-6,9H2,1-3H3
InChI_3D	1S/C17H21NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h7-8,10-11H,4-6,9H2,1-3H3/b8-7+
AuxInfo	1/0/N:15,16,17,12,13,11,8,9,14,1,2,3,4,5,7,10,6,18,19,20,21,22,23/E:(1,2)(10,11)(13,14)(21,22)/rA:44nCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;s3;w8;s9;s7;s11;s12;s13;;;;s7s10s14;d7;d10;s4s15;s5s16;s6s17;s1;s2;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:2.5966,4.5079,0;1.7291,6.0104,0;1.7321,5.0104,0;3.4672,5.0105,0;2.5997,6.513,0;3.4731,6.0156,0;-.8675,1.5027,0;.866,4.5104,0;.866,3.5104,0;0,3.0104,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;4.3288,3.5079,0;3.4613,8.0156,0;5.2052,6.0156,0;0,2.0104,0;-1.735,2.0001,0;-.866,3.5104,0;4.3317,4.5079,0;2.5967,7.513,0;4.3391,6.5156,0;2.5959,4.0079,0;1.2958,6.2598,0;.433,4.7604,0;1.299,3.2604,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;3.8288,3.5094,0;4.8288,3.5064,0;4.3273,3.0079,0;3.7125,7.5833,0;3.21,8.4478,0;3.8935,8.2669,0;4.9552,5.5826,0;5.4552,6.4486,0;5.6382,5.7656,0;
Duplicates	ChEBI182908
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182908.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182908.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182908.sdf