CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3374 (1209)

Formula C₁₈H₂₇NO₃

MW 305.42

InChIKey YKPUWZUDDOIDPM-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 49

Rotat_Bonds 11

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.25

logP 4.1805

PSA 58.56

MR 90.5207

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.61826

PM7_Total_Energy_ev -3647.83139

PM7_Electronic_Energy_ev -28714.29525

PM7_Dipole_Debye 3.17746

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.697

PM7_LUMO_Energy_ev -0.045

PM7_COSMO_Area_square_ang 339.73

PM7_COSMO_Volue_cubic_ang 424.82

PM7_Electron_Affinity_ev 0.045

PM7_Ionization_Energy_ev 8.697

PM7_Energy_Gap_ev 8.652

PM7_Global_Hardness_ev 4.326

PM7_Global_Softness_ev 0.2311604253351826

PM7_Chemical_Potential_ev -4.371

PM7_Electronigativity_ev 4.371

PM7_Back_Donation_Energy_ev -1.0815

PM7_Electrophilicity_ev 2.208234049930652

OPENEYE_Name (~{E})-~{N}-[(4-hydroxy-3-methoxy-phenyl)methyl]-8-methyl-non-6-enamide

SMILES c1cc(c(cc1CNC(=O)CCCCC=CC(C)C)OC)O

Canonical_SMILES COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O

InChI 1/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/f/h19H

InChI_3D 1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+

AuxInfo 1/1/N:10,11,12,14,16,7,17,8,15,1,2,3,13,18,4,5,6,9,19,21,20,22/E:(1,2)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;w7;;;;;s4;s7;s9;s14;s15s16;s8s10s11;s9s13;d9;s5;s6s12;s1;s2;s3;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s21;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4721,4.9937,0;2.6068,5.495,0;3.4648,-.0063,0;3.6083,6.4935,0;1.6083,6.4964,0;.866,3.5104,0;1.7328,-.0038,0;3.4707,3.9937,0;3.4663,.9937,0;3.4692,2.9937,0;3.4677,1.9937,0;2.6083,6.495,0;2.5981,-.505,0;4.3301,-.5075,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.9055,5.2431,0;2.1734,5.2456,0;3.6075,5.9935,0;3.609,6.9935,0;4.1083,6.4928,0;1.609,6.9964,0;1.6075,5.9964,0;1.1083,6.4972,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.9834,.4289,0;1.4822,-.4364,0;2.9707,3.9945,0;3.9706,3.993,0;3.9663,.993,0;2.9663,.9945,0;2.9692,2.9945,0;3.9692,2.993,0;3.9677,1.993,0;2.9677,1.9945,0;2.609,6.995,0;2.5974,-1.005,0;-2.1673,1.7489,0;

Duplicates ChEBI3374;ChEBI94524;ChEBI135952

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3374.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3374.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3374.sdf

Formula	C₁₈H₂₇NO₃
MW	305.42
InChIKey	YKPUWZUDDOIDPM-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	49
Rotat_Bonds	11
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.25
logP	4.1805
PSA	58.56
MR	90.5207
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.61826
PM7_Total_Energy_ev	-3647.83139
PM7_Electronic_Energy_ev	-28714.29525
PM7_Dipole_Debye	3.17746
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.697
PM7_LUMO_Energy_ev	-0.045
PM7_COSMO_Area_square_ang	339.73
PM7_COSMO_Volue_cubic_ang	424.82
PM7_Electron_Affinity_ev	0.045
PM7_Ionization_Energy_ev	8.697
PM7_Energy_Gap_ev	8.652
PM7_Global_Hardness_ev	4.326
PM7_Global_Softness_ev	0.2311604253351826
PM7_Chemical_Potential_ev	-4.371
PM7_Electronigativity_ev	4.371
PM7_Back_Donation_Energy_ev	-1.0815
PM7_Electrophilicity_ev	2.208234049930652
OPENEYE_Name	(~{E})-~{N}-[(4-hydroxy-3-methoxy-phenyl)methyl]-8-methyl-non-6-enamide
SMILES	c1cc(c(cc1CNC(=O)CCCCC=CC(C)C)OC)O
Canonical_SMILES	COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O
InChI	1/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/f/h19H
InChI_3D	1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+
AuxInfo	1/1/N:10,11,12,14,16,7,17,8,15,1,2,3,13,18,4,5,6,9,19,21,20,22/E:(1,2)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;w7;;;;;s4;s7;s9;s14;s15s16;s8s10s11;s9s13;d9;s5;s6s12;s1;s2;s3;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s21;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4721,4.9937,0;2.6068,5.495,0;3.4648,-.0063,0;3.6083,6.4935,0;1.6083,6.4964,0;.866,3.5104,0;1.7328,-.0038,0;3.4707,3.9937,0;3.4663,.9937,0;3.4692,2.9937,0;3.4677,1.9937,0;2.6083,6.495,0;2.5981,-.505,0;4.3301,-.5075,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.9055,5.2431,0;2.1734,5.2456,0;3.6075,5.9935,0;3.609,6.9935,0;4.1083,6.4928,0;1.609,6.9964,0;1.6075,5.9964,0;1.1083,6.4972,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.9834,.4289,0;1.4822,-.4364,0;2.9707,3.9945,0;3.9706,3.993,0;3.9663,.993,0;2.9663,.9945,0;2.9692,2.9945,0;3.9692,2.993,0;3.9677,1.993,0;2.9677,1.9945,0;2.609,6.995,0;2.5974,-1.005,0;-2.1673,1.7489,0;
Duplicates	ChEBI3374;ChEBI94524;ChEBI135952
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3374.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3374.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3374.sdf