CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1336 (319)

Formula C₁₆H₁₉NO₄

MW 289.33

InChIKey YQXUGVCMIWBNGS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.48

logP 2.194

PSA 55.84

MR 83.456

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.89583

PM7_Total_Energy_ev -3588.56174

PM7_Electronic_Energy_ev -24632.99688

PM7_Dipole_Debye 3.20585

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.408

PM7_LUMO_Energy_ev -0.489

PM7_COSMO_Area_square_ang 321.39

PM7_COSMO_Volue_cubic_ang 347.02

PM7_Electron_Affinity_ev 0.489

PM7_Ionization_Energy_ev 8.408

PM7_Energy_Gap_ev 7.919

PM7_Global_Hardness_ev 3.9595

PM7_Global_Softness_ev 0.2525571410531633

PM7_Chemical_Potential_ev -4.4485

PM7_Electronigativity_ev 4.4485

PM7_Back_Donation_Energy_ev -0.989875

PM7_Electrophilicity_ev 2.498945858062887

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

SMILES c1cc(c(cc1C=CC(=O)N2C(=O)CCCC2)OC)OC

Canonical_SMILES COc1cc(/C=C/C(=O)N2CCCCC2=O)ccc1OC

InChI 1/C16H19NO4/c1-20-13-8-6-12(11-14(13)21-2)7-9-16(19)17-10-4-3-5-15(17)18/h6-9,11H,3-5,10H2,1-2H3

InChI_3D 1S/C16H19NO4/c1-20-13-8-6-12(11-14(13)21-2)7-9-16(19)17-10-4-3-5-15(17)18/h6-9,11H,3-5,10H2,1-2H3/b9-7+

AuxInfo 1/0/N:15,16,12,13,11,1,8,2,9,14,3,4,5,6,7,10,17,18,19,20,21/rA:40nCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;w8;s9;s7;s11;s12;s13;;;s7s10s14;d7;d10;s5s15;s6s16;s1;s2;s3;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:1.7335,6.0104,0;2.5974,6.5142,0;2.6033,4.5091,0;1.7321,5.0104,0;3.4686,6.0129,0;3.476,5.0078,0;-.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;4.328,7.5167,0;5.2081,5.0103,0;0,2.0104,0;-1.735,2.0001,0;-.866,3.5104,0;4.3324,6.5167,0;4.3428,4.509,0;1.3001,6.2598,0;2.5959,7.0142,0;2.6026,4.0091,0;.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;3.828,7.5145,0;4.828,7.5189,0;4.3258,8.0167,0;4.9574,5.4429,0;5.4587,4.5776,0;5.6407,5.2609,0;

Duplicates ChEBI1336

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1336.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1336.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1336.sdf

Formula	C₁₆H₁₉NO₄
MW	289.33
InChIKey	YQXUGVCMIWBNGS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.48
logP	2.194
PSA	55.84
MR	83.456
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.89583
PM7_Total_Energy_ev	-3588.56174
PM7_Electronic_Energy_ev	-24632.99688
PM7_Dipole_Debye	3.20585
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.408
PM7_LUMO_Energy_ev	-0.489
PM7_COSMO_Area_square_ang	321.39
PM7_COSMO_Volue_cubic_ang	347.02
PM7_Electron_Affinity_ev	0.489
PM7_Ionization_Energy_ev	8.408
PM7_Energy_Gap_ev	7.919
PM7_Global_Hardness_ev	3.9595
PM7_Global_Softness_ev	0.2525571410531633
PM7_Chemical_Potential_ev	-4.4485
PM7_Electronigativity_ev	4.4485
PM7_Back_Donation_Energy_ev	-0.989875
PM7_Electrophilicity_ev	2.498945858062887
OPENEYE_Name	1-[(~{E})-3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperidin-2-one
SMILES	c1cc(c(cc1C=CC(=O)N2C(=O)CCCC2)OC)OC
Canonical_SMILES	COc1cc(/C=C/C(=O)N2CCCCC2=O)ccc1OC
InChI	1/C16H19NO4/c1-20-13-8-6-12(11-14(13)21-2)7-9-16(19)17-10-4-3-5-15(17)18/h6-9,11H,3-5,10H2,1-2H3
InChI_3D	1S/C16H19NO4/c1-20-13-8-6-12(11-14(13)21-2)7-9-16(19)17-10-4-3-5-15(17)18/h6-9,11H,3-5,10H2,1-2H3/b9-7+
AuxInfo	1/0/N:15,16,12,13,11,1,8,2,9,14,3,4,5,6,7,10,17,18,19,20,21/rA:40nCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;w8;s9;s7;s11;s12;s13;;;s7s10s14;d7;d10;s5s15;s6s16;s1;s2;s3;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:1.7335,6.0104,0;2.5974,6.5142,0;2.6033,4.5091,0;1.7321,5.0104,0;3.4686,6.0129,0;3.476,5.0078,0;-.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;4.328,7.5167,0;5.2081,5.0103,0;0,2.0104,0;-1.735,2.0001,0;-.866,3.5104,0;4.3324,6.5167,0;4.3428,4.509,0;1.3001,6.2598,0;2.5959,7.0142,0;2.6026,4.0091,0;.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;3.828,7.5145,0;4.828,7.5189,0;4.3258,8.0167,0;4.9574,5.4429,0;5.4587,4.5776,0;5.6407,5.2609,0;
Duplicates	ChEBI1336
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1336.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1336.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1336.sdf