CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191188_p0 (105046)

Formula C₁₄H₂₀N₂O₂

MW 248.32

InChIKey NVTJSYIETZIEGL-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 9

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.7

logP 2.7418

PSA 75.35

MR 73.1071

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.38379

PM7_Total_Energy_ev -2952.62017

PM7_Electronic_Energy_ev -18652.06587

PM7_Dipole_Debye 3.6984

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.217

PM7_LUMO_Energy_ev -0.561

PM7_COSMO_Area_square_ang 312.36

PM7_COSMO_Volue_cubic_ang 324.91

PM7_Electron_Affinity_ev 0.561

PM7_Ionization_Energy_ev 9.217

PM7_Energy_Gap_ev 8.656

PM7_Global_Hardness_ev 4.328

PM7_Global_Softness_ev 0.23105360443622922

PM7_Chemical_Potential_ev -4.889

PM7_Electronigativity_ev 4.889

PM7_Back_Donation_Energy_ev -1.082

PM7_Electrophilicity_ev 2.7613587107208875

OPENEYE_Name (~{E})-~{N}-(5-aminopentyl)-3-(4-hydroxyphenyl)prop-2-enamide

SMILES c1cc(ccc1C=CC(=O)NCCCCCN)O

Canonical_SMILES NCCCCCNC(=O)/C=C/c1ccc(cc1)O

InChI 1/C14H20N2O2/c15-10-2-1-3-11-16-14(18)9-6-12-4-7-13(17)8-5-12/h4-9,17H,1-3,10-11,15H2,(H,16,18)/f/h16H

InChI_3D 1S/C14H20N2O2/c15-10-2-1-3-11-16-14(18)9-6-12-4-7-13(17)8-5-12/h4-9,17H,1-3,10-11,15H2,(H,16,18)/b9-6+

AuxInfo 1/1/N:10,11,12,1,2,7,3,4,8,13,14,5,6,9,15,16,18,17/E:(4,5)(7,8)/F:m/E:m/rA:38nCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;;s10;s10;s11;s12;s13;s9s14;d9;s6;s1;s2;s3;s4;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;1.7321,-6,0;1.7321,-7,0;1.7321,-5,0;1.7321,-8,0;1.7321,-4,0;1.7321,-9,0;1.7321,-3,0;0,-3,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;1.2321,-6,0;2.2321,-6,0;2.2321,-7,0;1.2321,-7,0;1.2321,-5,0;2.2321,-5,0;2.2321,-8,0;1.2321,-8,0;1.2321,-4,0;2.2321,-4,0;2.1651,-9.25,0;1.299,-9.25,0;2.1651,-2.75,0;-.433,3.2604,0;

Duplicates ChEBI191188_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191188_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191188_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191188_p0.sdf

Formula	C₁₄H₂₀N₂O₂
MW	248.32
InChIKey	NVTJSYIETZIEGL-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	9
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.7
logP	2.7418
PSA	75.35
MR	73.1071
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.38379
PM7_Total_Energy_ev	-2952.62017
PM7_Electronic_Energy_ev	-18652.06587
PM7_Dipole_Debye	3.6984
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.217
PM7_LUMO_Energy_ev	-0.561
PM7_COSMO_Area_square_ang	312.36
PM7_COSMO_Volue_cubic_ang	324.91
PM7_Electron_Affinity_ev	0.561
PM7_Ionization_Energy_ev	9.217
PM7_Energy_Gap_ev	8.656
PM7_Global_Hardness_ev	4.328
PM7_Global_Softness_ev	0.23105360443622922
PM7_Chemical_Potential_ev	-4.889
PM7_Electronigativity_ev	4.889
PM7_Back_Donation_Energy_ev	-1.082
PM7_Electrophilicity_ev	2.7613587107208875
OPENEYE_Name	(~{E})-~{N}-(5-aminopentyl)-3-(4-hydroxyphenyl)prop-2-enamide
SMILES	c1cc(ccc1C=CC(=O)NCCCCCN)O
Canonical_SMILES	NCCCCCNC(=O)/C=C/c1ccc(cc1)O
InChI	1/C14H20N2O2/c15-10-2-1-3-11-16-14(18)9-6-12-4-7-13(17)8-5-12/h4-9,17H,1-3,10-11,15H2,(H,16,18)/f/h16H
InChI_3D	1S/C14H20N2O2/c15-10-2-1-3-11-16-14(18)9-6-12-4-7-13(17)8-5-12/h4-9,17H,1-3,10-11,15H2,(H,16,18)/b9-6+
AuxInfo	1/1/N:10,11,12,1,2,7,3,4,8,13,14,5,6,9,15,16,18,17/E:(4,5)(7,8)/F:m/E:m/rA:38nCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;;s10;s10;s11;s12;s13;s9s14;d9;s6;s1;s2;s3;s4;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;1.7321,-6,0;1.7321,-7,0;1.7321,-5,0;1.7321,-8,0;1.7321,-4,0;1.7321,-9,0;1.7321,-3,0;0,-3,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;1.2321,-6,0;2.2321,-6,0;2.2321,-7,0;1.2321,-7,0;1.2321,-5,0;2.2321,-5,0;2.2321,-8,0;1.2321,-8,0;1.2321,-4,0;2.2321,-4,0;2.1651,-9.25,0;1.299,-9.25,0;2.1651,-2.75,0;-.433,3.2604,0;
Duplicates	ChEBI191188_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191188_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191188_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191188_p0.sdf