CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189308 (103555)

Formula C₁₄H₂₅NO₂

MW 239.36

InChIKey UIQVERVYMJRCAG-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 41

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.5

logP 2.813

PSA 49.33

MR 72.6275

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.87841

PM7_Total_Energy_ev -2834.39212

PM7_Electronic_Energy_ev -20512.14449

PM7_Dipole_Debye 5.25162

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.087

PM7_LUMO_Energy_ev -0.115

PM7_COSMO_Area_square_ang 296.69

PM7_COSMO_Volue_cubic_ang 340.52

PM7_Electron_Affinity_ev 0.115

PM7_Ionization_Energy_ev 9.087

PM7_Energy_Gap_ev 8.972

PM7_Global_Hardness_ev 4.486

PM7_Global_Softness_ev 0.22291573785109228

PM7_Chemical_Potential_ev -4.601

PM7_Electronigativity_ev 4.601

PM7_Back_Donation_Energy_ev -1.1215

PM7_Electrophilicity_ev 2.3594740303165405

OPENEYE_Name (2~{Z},4~{E})-~{N}-[(1~{S},3~{R})-1-(hydroxymethyl)-3-methyl-pentyl]-2-methyl-hexa-2,4-dienamide

SMILES C(=CC)C=C(C(=O)NC(CC(C)CC)CO)C

Canonical_SMILES C/C=C/C=C(C(=O)N[C@@H](C[C@@H](CC)C)CO)/C

InChI 1/C14H25NO2/c1-5-7-8-12(4)14(17)15-13(10-16)9-11(3)6-2/h5,7-8,11,13,16H,6,9-10H2,1-4H3,(H,15,17)/f/h15H

InChI_3D 1S/C14H25NO2/c1-5-7-8-12(4)14(17)15-13(10-16)9-11(3)6-2/h5,7-8,11,13,16H,6,9-10H2,1-4H3,(H,15,17)/b7-5+,12-8-/t11-,13+/m1/s1

AuxInfo 1/1/N:6,8,9,7,3,10,1,2,11,12,13,4,14,5,15,17,16/F:m/rA:42cCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;s4;s3;s4;;;s8;;;s9s10s11;s11s12;s5s14;d5;s12;s1;s2;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;1,-1.7321,0;0,1.7321,0;-.5,-2.5981,0;2.5,-6.5981,0;3.5,-4.5981,0;2.5,-5.5981,0;2.5,-3.5981,0;2.5,-1.5981,0;2.5,-4.5981,0;2.5,-2.5981,0;1.5,-2.5981,0;1.5,-.866,0;2.5,-.5981,0;.5,0,0;-1,-.866,0;-1,.866,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.067,-2.8481,0;-.75,-3.0311,0;-.933,-2.3481,0;2,-6.5981,0;3,-6.5981,0;2.5,-7.0981,0;3.5,-4.0981,0;3.5,-5.0981,0;4,-4.5981,0;3,-5.5981,0;2,-5.5981,0;2,-3.5981,0;3,-3.5981,0;3,-1.5981,0;2,-1.5981,0;2,-4.5981,0;3,-2.5981,0;1.25,-3.0311,0;2.933,-.3481,0;

Duplicates ChEBI189308

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189308.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189308.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189308.sdf

Formula	C₁₄H₂₅NO₂
MW	239.36
InChIKey	UIQVERVYMJRCAG-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	41
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.5
logP	2.813
PSA	49.33
MR	72.6275
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.87841
PM7_Total_Energy_ev	-2834.39212
PM7_Electronic_Energy_ev	-20512.14449
PM7_Dipole_Debye	5.25162
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.087
PM7_LUMO_Energy_ev	-0.115
PM7_COSMO_Area_square_ang	296.69
PM7_COSMO_Volue_cubic_ang	340.52
PM7_Electron_Affinity_ev	0.115
PM7_Ionization_Energy_ev	9.087
PM7_Energy_Gap_ev	8.972
PM7_Global_Hardness_ev	4.486
PM7_Global_Softness_ev	0.22291573785109228
PM7_Chemical_Potential_ev	-4.601
PM7_Electronigativity_ev	4.601
PM7_Back_Donation_Energy_ev	-1.1215
PM7_Electrophilicity_ev	2.3594740303165405
OPENEYE_Name	(2~{Z},4~{E})-~{N}-[(1~{S},3~{R})-1-(hydroxymethyl)-3-methyl-pentyl]-2-methyl-hexa-2,4-dienamide
SMILES	C(=CC)C=C(C(=O)NC(CC(C)CC)CO)C
Canonical_SMILES	C/C=C/C=C(C(=O)N[C@@H](C[C@@H](CC)C)CO)/C
InChI	1/C14H25NO2/c1-5-7-8-12(4)14(17)15-13(10-16)9-11(3)6-2/h5,7-8,11,13,16H,6,9-10H2,1-4H3,(H,15,17)/f/h15H
InChI_3D	1S/C14H25NO2/c1-5-7-8-12(4)14(17)15-13(10-16)9-11(3)6-2/h5,7-8,11,13,16H,6,9-10H2,1-4H3,(H,15,17)/b7-5+,12-8-/t11-,13+/m1/s1
AuxInfo	1/1/N:6,8,9,7,3,10,1,2,11,12,13,4,14,5,15,17,16/F:m/rA:42cCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;s4;s3;s4;;;s8;;;s9s10s11;s11s12;s5s14;d5;s12;s1;s2;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;1,-1.7321,0;0,1.7321,0;-.5,-2.5981,0;2.5,-6.5981,0;3.5,-4.5981,0;2.5,-5.5981,0;2.5,-3.5981,0;2.5,-1.5981,0;2.5,-4.5981,0;2.5,-2.5981,0;1.5,-2.5981,0;1.5,-.866,0;2.5,-.5981,0;.5,0,0;-1,-.866,0;-1,.866,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.067,-2.8481,0;-.75,-3.0311,0;-.933,-2.3481,0;2,-6.5981,0;3,-6.5981,0;2.5,-7.0981,0;3.5,-4.0981,0;3.5,-5.0981,0;4,-4.5981,0;3,-5.5981,0;2,-5.5981,0;2,-3.5981,0;3,-3.5981,0;3,-1.5981,0;2,-1.5981,0;2,-4.5981,0;3,-2.5981,0;1.25,-3.0311,0;2.933,-.3481,0;
Duplicates	ChEBI189308
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189308.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189308.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189308.sdf