CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181964 (97291)

Formula C₁₆H₂₂N₂O₄

MW 306.36

InChIKey ZVMGKOAHBAIHLO-JLGFQASFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 44

Rotat_Bonds 11

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.42

logP 2.2283

PSA 87.66

MR 84.7004

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.89844

PM7_Total_Energy_ev -3815.97677

PM7_Electronic_Energy_ev -26593.17372

PM7_Dipole_Debye 2.13861

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.717

PM7_LUMO_Energy_ev -0.532

PM7_COSMO_Area_square_ang 351.95

PM7_COSMO_Volue_cubic_ang 384.84

PM7_Electron_Affinity_ev 0.532

PM7_Ionization_Energy_ev 8.717

PM7_Energy_Gap_ev 8.185

PM7_Global_Hardness_ev 4.0925

PM7_Global_Softness_ev 0.24434941967012827

PM7_Chemical_Potential_ev -4.6245

PM7_Electronigativity_ev 4.6245

PM7_Back_Donation_Energy_ev -1.023125

PM7_Electrophilicity_ev 2.6128283750763592

OPENEYE_Name (~{E})-~{N}-(4-acetamidobutyl)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enamide

SMILES c1cc(c(cc1C=CC(=O)NCCCCNC(=O)C)OC)O

Canonical_SMILES COc1cc(/C=C/C(=O)NCCCCNC(=O)C)ccc1O

InChI 1/C16H22N2O4/c1-12(19)17-9-3-4-10-18-16(21)8-6-13-5-7-14(20)15(11-13)22-2/h5-8,11,20H,3-4,9-10H2,1-2H3,(H,17,19)(H,18,21)/f/h17-18H

InChI_3D 1S/C16H22N2O4/c1-12(19)17-9-3-4-10-18-16(21)8-6-13-5-7-14(20)15(11-13)22-2/h5-8,11,20H,3-4,9-10H2,1-2H3,(H,17,19)(H,18,21)/b8-6+

AuxInfo 1/1/N:11,12,14,13,1,7,2,8,16,15,3,10,4,5,6,9,18,17,20,21,19,22/F:m/rA:44nCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;s10;;;s13;s13;s14;s9s15;s10s16;d9;d10;s5;s6s12;s1;s2;s3;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s21;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5966,-1.505,0;6.9202,-6.0113,0;7.7855,-6.5125,0;.866,3.5104,0;4.3258,-3.5075,0;5.1911,-4.0088,0;3.4605,-3.0063,0;6.0564,-4.51,0;2.5952,-2.505,0;6.9217,-5.0113,0;3.4634,-1.0063,0;6.0535,-6.51,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.1662,.2456,0;1.298,-1.2531,0;7.5349,-6.9452,0;8.0362,-6.0799,0;8.2182,-6.7632,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;4.5764,-3.0749,0;4.0752,-3.9402,0;4.9405,-4.4414,0;5.4417,-3.5761,0;3.7111,-2.5736,0;3.2099,-3.4389,0;5.8058,-4.9427,0;6.307,-4.0774,0;2.1618,-2.7544,0;7.3551,-4.7619,0;-2.1673,1.7489,0;

Duplicates ChEBI181964

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181964.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181964.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181964.sdf

Formula	C₁₆H₂₂N₂O₄
MW	306.36
InChIKey	ZVMGKOAHBAIHLO-JLGFQASFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	44
Rotat_Bonds	11
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.42
logP	2.2283
PSA	87.66
MR	84.7004
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.89844
PM7_Total_Energy_ev	-3815.97677
PM7_Electronic_Energy_ev	-26593.17372
PM7_Dipole_Debye	2.13861
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.717
PM7_LUMO_Energy_ev	-0.532
PM7_COSMO_Area_square_ang	351.95
PM7_COSMO_Volue_cubic_ang	384.84
PM7_Electron_Affinity_ev	0.532
PM7_Ionization_Energy_ev	8.717
PM7_Energy_Gap_ev	8.185
PM7_Global_Hardness_ev	4.0925
PM7_Global_Softness_ev	0.24434941967012827
PM7_Chemical_Potential_ev	-4.6245
PM7_Electronigativity_ev	4.6245
PM7_Back_Donation_Energy_ev	-1.023125
PM7_Electrophilicity_ev	2.6128283750763592
OPENEYE_Name	(~{E})-~{N}-(4-acetamidobutyl)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enamide
SMILES	c1cc(c(cc1C=CC(=O)NCCCCNC(=O)C)OC)O
Canonical_SMILES	COc1cc(/C=C/C(=O)NCCCCNC(=O)C)ccc1O
InChI	1/C16H22N2O4/c1-12(19)17-9-3-4-10-18-16(21)8-6-13-5-7-14(20)15(11-13)22-2/h5-8,11,20H,3-4,9-10H2,1-2H3,(H,17,19)(H,18,21)/f/h17-18H
InChI_3D	1S/C16H22N2O4/c1-12(19)17-9-3-4-10-18-16(21)8-6-13-5-7-14(20)15(11-13)22-2/h5-8,11,20H,3-4,9-10H2,1-2H3,(H,17,19)(H,18,21)/b8-6+
AuxInfo	1/1/N:11,12,14,13,1,7,2,8,16,15,3,10,4,5,6,9,18,17,20,21,19,22/F:m/rA:44nCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;s10;;;s13;s13;s14;s9s15;s10s16;d9;d10;s5;s6s12;s1;s2;s3;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s21;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5966,-1.505,0;6.9202,-6.0113,0;7.7855,-6.5125,0;.866,3.5104,0;4.3258,-3.5075,0;5.1911,-4.0088,0;3.4605,-3.0063,0;6.0564,-4.51,0;2.5952,-2.505,0;6.9217,-5.0113,0;3.4634,-1.0063,0;6.0535,-6.51,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.1662,.2456,0;1.298,-1.2531,0;7.5349,-6.9452,0;8.0362,-6.0799,0;8.2182,-6.7632,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;4.5764,-3.0749,0;4.0752,-3.9402,0;4.9405,-4.4414,0;5.4417,-3.5761,0;3.7111,-2.5736,0;3.2099,-3.4389,0;5.8058,-4.9427,0;6.307,-4.0774,0;2.1618,-2.7544,0;7.3551,-4.7619,0;-2.1673,1.7489,0;
Duplicates	ChEBI181964
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181964.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181964.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181964.sdf