CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9299_p0 (4218)

Formula C₁₄H₂₀N₂O₃

MW 264.32

InChIKey SFUVCMKSYKHYLD-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 9

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.29

logP 2.3603

PSA 84.58

MR 74.7921

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.64564

PM7_Total_Energy_ev -3247.32501

PM7_Electronic_Energy_ev -20963.66899

PM7_Dipole_Debye 1.57068

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.767

PM7_LUMO_Energy_ev -0.583

PM7_COSMO_Area_square_ang 320.66

PM7_COSMO_Volue_cubic_ang 334.24

PM7_Electron_Affinity_ev 0.583

PM7_Ionization_Energy_ev 8.767

PM7_Energy_Gap_ev 8.184

PM7_Global_Hardness_ev 4.092

PM7_Global_Softness_ev 0.24437927663734116

PM7_Chemical_Potential_ev -4.675

PM7_Electronigativity_ev 4.675

PM7_Back_Donation_Energy_ev -1.023

PM7_Electrophilicity_ev 2.6705309139784945

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

SMILES c1cc(c(cc1C=CC(=O)NCCCCN)OC)O

Canonical_SMILES NCCCCNC(=O)/C=C/c1ccc(c(c1)OC)O

InChI 1/C14H20N2O3/c1-19-13-10-11(4-6-12(13)17)5-7-14(18)16-9-3-2-8-15/h4-7,10,17H,2-3,8-9,15H2,1H3,(H,16,18)/f/h16H

InChI_3D 1S/C14H20N2O3/c1-19-13-10-11(4-6-12(13)17)5-7-14(18)16-9-3-2-8-15/h4-7,10,17H,2-3,8-9,15H2,1H3,(H,16,18)/b7-5+

AuxInfo 1/1/N:10,11,12,1,7,2,8,13,14,3,4,5,6,9,15,16,18,17,19/F:m/rA:39nCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;;s11;s11;s12;s13;s9s14;d9;s5;s6s10;s1;s2;s3;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;.866,3.5104,0;6.9275,-1.0113,0;6.0622,-.51,0;7.7928,-1.5125,0;5.1969,-.0088,0;8.6581,-2.0138,0;4.3316,.4925,0;3.4634,-1.0063,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;7.1781,-.5786,0;6.6769,-1.4439,0;5.8116,-.9427,0;6.3128,-.0774,0;8.0434,-1.0799,0;7.5422,-1.9452,0;4.9463,-.4414,0;5.4475,.4239,0;9.0915,-1.7644,0;8.6574,-2.5138,0;4.3323,.9925,0;-2.1673,1.7489,0;

Duplicates ChEBI9299_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9299_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9299_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9299_p0.sdf

Formula	C₁₄H₂₀N₂O₃
MW	264.32
InChIKey	SFUVCMKSYKHYLD-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	9
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.29
logP	2.3603
PSA	84.58
MR	74.7921
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.64564
PM7_Total_Energy_ev	-3247.32501
PM7_Electronic_Energy_ev	-20963.66899
PM7_Dipole_Debye	1.57068
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.767
PM7_LUMO_Energy_ev	-0.583
PM7_COSMO_Area_square_ang	320.66
PM7_COSMO_Volue_cubic_ang	334.24
PM7_Electron_Affinity_ev	0.583
PM7_Ionization_Energy_ev	8.767
PM7_Energy_Gap_ev	8.184
PM7_Global_Hardness_ev	4.092
PM7_Global_Softness_ev	0.24437927663734116
PM7_Chemical_Potential_ev	-4.675
PM7_Electronigativity_ev	4.675
PM7_Back_Donation_Energy_ev	-1.023
PM7_Electrophilicity_ev	2.6705309139784945
OPENEYE_Name	(~{E})-~{N}-(4-aminobutyl)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enamide
SMILES	c1cc(c(cc1C=CC(=O)NCCCCN)OC)O
Canonical_SMILES	NCCCCNC(=O)/C=C/c1ccc(c(c1)OC)O
InChI	1/C14H20N2O3/c1-19-13-10-11(4-6-12(13)17)5-7-14(18)16-9-3-2-8-15/h4-7,10,17H,2-3,8-9,15H2,1H3,(H,16,18)/f/h16H
InChI_3D	1S/C14H20N2O3/c1-19-13-10-11(4-6-12(13)17)5-7-14(18)16-9-3-2-8-15/h4-7,10,17H,2-3,8-9,15H2,1H3,(H,16,18)/b7-5+
AuxInfo	1/1/N:10,11,12,1,7,2,8,13,14,3,4,5,6,9,15,16,18,17,19/F:m/rA:39nCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;;s11;s11;s12;s13;s9s14;d9;s5;s6s10;s1;s2;s3;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;.866,3.5104,0;6.9275,-1.0113,0;6.0622,-.51,0;7.7928,-1.5125,0;5.1969,-.0088,0;8.6581,-2.0138,0;4.3316,.4925,0;3.4634,-1.0063,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;7.1781,-.5786,0;6.6769,-1.4439,0;5.8116,-.9427,0;6.3128,-.0774,0;8.0434,-1.0799,0;7.5422,-1.9452,0;4.9463,-.4414,0;5.4475,.4239,0;9.0915,-1.7644,0;8.6574,-2.5138,0;4.3323,.9925,0;-2.1673,1.7489,0;
Duplicates	ChEBI9299_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9299_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9299_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9299_p0.sdf