CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191189_p0 (105048)

Formula C₁₅H₂₂N₂O₃

MW 278.35

InChIKey WNIFWVAIYDYDNJ-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 42

Rotat_Bonds 10

Unbranched_Chain 7

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 1.78

logP 2.7504

PSA 84.58

MR 79.5991

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.57051

PM7_Total_Energy_ev -3397.28248

PM7_Electronic_Energy_ev -22544.41709

PM7_Dipole_Debye 4.67319

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.76

PM7_LUMO_Energy_ev -0.558

PM7_COSMO_Area_square_ang 340.93

PM7_COSMO_Volue_cubic_ang 355.98

PM7_Electron_Affinity_ev 0.558

PM7_Ionization_Energy_ev 8.76

PM7_Energy_Gap_ev 8.202

PM7_Global_Hardness_ev 4.101

PM7_Global_Softness_ev 0.24384296513045597

PM7_Chemical_Potential_ev -4.659

PM7_Electronigativity_ev 4.659

PM7_Back_Donation_Energy_ev -1.02525

PM7_Electrophilicity_ev 2.6464619604974398

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

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

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

InChI 1/C15H22N2O3/c1-20-14-11-12(5-7-13(14)18)6-8-15(19)17-10-4-2-3-9-16/h5-8,11,18H,2-4,9-10,16H2,1H3,(H,17,19)/f/h17H

InChI_3D 1S/C15H22N2O3/c1-20-14-11-12(5-7-13(14)18)6-8-15(19)17-10-4-2-3-9-16/h5-8,11,18H,2-4,9-10,16H2,1H3,(H,17,19)/b8-6+

AuxInfo 1/1/N:10,11,12,13,1,7,2,8,14,15,3,4,5,6,9,16,17,19,18,20/F:m/rA:42nCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;;s11;s11;s12;s13;s14;s9s15;d9;s5;s6s10;s1;s2;s3;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;/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;7.7928,-1.5125,0;6.0622,-.51,0;8.6581,-2.0138,0;5.1969,-.0088,0;9.5234,-2.5151,0;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;6.6769,-1.4439,0;7.1781,-.5786,0;8.0434,-1.0799,0;7.5422,-1.9452,0;5.8116,-.9427,0;6.3128,-.0774,0;8.9087,-1.5812,0;8.4075,-2.4465,0;4.9463,-.4414,0;5.4475,.4239,0;9.9568,-2.2657,0;9.5227,-3.0151,0;4.3323,.9925,0;-2.1673,1.7489,0;

Duplicates ChEBI191189_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191189_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191189_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191189_p0.sdf

Formula	C₁₅H₂₂N₂O₃
MW	278.35
InChIKey	WNIFWVAIYDYDNJ-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	42
Rotat_Bonds	10
Unbranched_Chain	7
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	1.78
logP	2.7504
PSA	84.58
MR	79.5991
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.57051
PM7_Total_Energy_ev	-3397.28248
PM7_Electronic_Energy_ev	-22544.41709
PM7_Dipole_Debye	4.67319
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.76
PM7_LUMO_Energy_ev	-0.558
PM7_COSMO_Area_square_ang	340.93
PM7_COSMO_Volue_cubic_ang	355.98
PM7_Electron_Affinity_ev	0.558
PM7_Ionization_Energy_ev	8.76
PM7_Energy_Gap_ev	8.202
PM7_Global_Hardness_ev	4.101
PM7_Global_Softness_ev	0.24384296513045597
PM7_Chemical_Potential_ev	-4.659
PM7_Electronigativity_ev	4.659
PM7_Back_Donation_Energy_ev	-1.02525
PM7_Electrophilicity_ev	2.6464619604974398
OPENEYE_Name	(~{E})-~{N}-(5-aminopentyl)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enamide
SMILES	c1cc(c(cc1C=CC(=O)NCCCCCN)OC)O
Canonical_SMILES	NCCCCCNC(=O)/C=C/c1ccc(c(c1)OC)O
InChI	1/C15H22N2O3/c1-20-14-11-12(5-7-13(14)18)6-8-15(19)17-10-4-2-3-9-16/h5-8,11,18H,2-4,9-10,16H2,1H3,(H,17,19)/f/h17H
InChI_3D	1S/C15H22N2O3/c1-20-14-11-12(5-7-13(14)18)6-8-15(19)17-10-4-2-3-9-16/h5-8,11,18H,2-4,9-10,16H2,1H3,(H,17,19)/b8-6+
AuxInfo	1/1/N:10,11,12,13,1,7,2,8,14,15,3,4,5,6,9,16,17,19,18,20/F:m/rA:42nCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;;s11;s11;s12;s13;s14;s9s15;d9;s5;s6s10;s1;s2;s3;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;/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;7.7928,-1.5125,0;6.0622,-.51,0;8.6581,-2.0138,0;5.1969,-.0088,0;9.5234,-2.5151,0;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;6.6769,-1.4439,0;7.1781,-.5786,0;8.0434,-1.0799,0;7.5422,-1.9452,0;5.8116,-.9427,0;6.3128,-.0774,0;8.9087,-1.5812,0;8.4075,-2.4465,0;4.9463,-.4414,0;5.4475,.4239,0;9.9568,-2.2657,0;9.5227,-3.0151,0;4.3323,.9925,0;-2.1673,1.7489,0;
Duplicates	ChEBI191189_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191189_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191189_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191189_p0.sdf