CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189774_p0 (103920)

Formula C₁₃H₂₀N₂O₃

MW 252.31

InChIKey YENOAGRCWVRUBZ-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 10

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.02

logP 1.9767

PSA 95.58

MR 70.0051

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.8408

PM7_Total_Energy_ev -3125.73324

PM7_Electronic_Energy_ev -22033.8598

PM7_Dipole_Debye 3.8134

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.91

PM7_LUMO_Energy_ev -0.24

PM7_COSMO_Area_square_ang 266.12

PM7_COSMO_Volue_cubic_ang 325.7

PM7_Electron_Affinity_ev 0.24

PM7_Ionization_Energy_ev 8.91

PM7_Energy_Gap_ev 8.67

PM7_Global_Hardness_ev 4.335

PM7_Global_Softness_ev 0.2306805074971165

PM7_Chemical_Potential_ev -4.575

PM7_Electronigativity_ev 4.575

PM7_Back_Donation_Energy_ev -1.08375

PM7_Electrophilicity_ev 2.414143598615917

OPENEYE_Name ~{N}-(4-aminobutyl)-3-(3,4-dihydroxyphenyl)propanamide

SMILES c1cc(c(cc1CCC(=O)NCCCCN)O)O

Canonical_SMILES NCCCCNC(=O)CCc1ccc(c(c1)O)O

InChI 1/C13H20N2O3/c14-7-1-2-8-15-13(18)6-4-10-3-5-11(16)12(17)9-10/h3,5,9,16-17H,1-2,4,6-8,14H2,(H,15,18)/f/h15H

InChI_3D 1S/C13H20N2O3/c14-7-1-2-8-15-13(18)6-4-10-3-5-11(16)12(17)9-10/h3,5,9,16-17H,1-2,4,6-8,14H2,(H,15,18)

AuxInfo 1/1/N:10,11,1,8,2,9,12,13,3,4,5,6,7,14,15,17,18,16/F:m/rA:38nCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;s7s8;;s10;s10;s11;s12;s7s13;d7;s5;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s18;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4634,-1.0063,0;1.7328,-.0038,0;2.5981,-.505,0;6.926,-2.0113,0;6.0607,-1.51,0;7.7913,-2.5125,0;5.1954,-1.0088,0;8.6566,-3.0138,0;4.3301,-.5075,0;3.4619,-2.0063,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.3475,-.9377,0;2.8487,-.0724,0;7.1767,-1.5786,0;6.6754,-2.4439,0;5.8101,-1.9427,0;6.3114,-1.0774,0;8.042,-2.0799,0;7.5407,-2.9452,0;4.9448,-1.4414,0;5.4461,-.5761,0;9.09,-2.7644,0;8.6559,-3.5138,0;4.3309,-.0075,0;-2.1673,1.7489,0;-.433,3.2604,0;

Duplicates ChEBI189774_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189774_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189774_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189774_p0.sdf

Formula	C₁₃H₂₀N₂O₃
MW	252.31
InChIKey	YENOAGRCWVRUBZ-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	10
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.02
logP	1.9767
PSA	95.58
MR	70.0051
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.8408
PM7_Total_Energy_ev	-3125.73324
PM7_Electronic_Energy_ev	-22033.8598
PM7_Dipole_Debye	3.8134
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.91
PM7_LUMO_Energy_ev	-0.24
PM7_COSMO_Area_square_ang	266.12
PM7_COSMO_Volue_cubic_ang	325.7
PM7_Electron_Affinity_ev	0.24
PM7_Ionization_Energy_ev	8.91
PM7_Energy_Gap_ev	8.67
PM7_Global_Hardness_ev	4.335
PM7_Global_Softness_ev	0.2306805074971165
PM7_Chemical_Potential_ev	-4.575
PM7_Electronigativity_ev	4.575
PM7_Back_Donation_Energy_ev	-1.08375
PM7_Electrophilicity_ev	2.414143598615917
OPENEYE_Name	~{N}-(4-aminobutyl)-3-(3,4-dihydroxyphenyl)propanamide
SMILES	c1cc(c(cc1CCC(=O)NCCCCN)O)O
Canonical_SMILES	NCCCCNC(=O)CCc1ccc(c(c1)O)O
InChI	1/C13H20N2O3/c14-7-1-2-8-15-13(18)6-4-10-3-5-11(16)12(17)9-10/h3,5,9,16-17H,1-2,4,6-8,14H2,(H,15,18)/f/h15H
InChI_3D	1S/C13H20N2O3/c14-7-1-2-8-15-13(18)6-4-10-3-5-11(16)12(17)9-10/h3,5,9,16-17H,1-2,4,6-8,14H2,(H,15,18)
AuxInfo	1/1/N:10,11,1,8,2,9,12,13,3,4,5,6,7,14,15,17,18,16/F:m/rA:38nCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;s7s8;;s10;s10;s11;s12;s7s13;d7;s5;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s18;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4634,-1.0063,0;1.7328,-.0038,0;2.5981,-.505,0;6.926,-2.0113,0;6.0607,-1.51,0;7.7913,-2.5125,0;5.1954,-1.0088,0;8.6566,-3.0138,0;4.3301,-.5075,0;3.4619,-2.0063,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.3475,-.9377,0;2.8487,-.0724,0;7.1767,-1.5786,0;6.6754,-2.4439,0;5.8101,-1.9427,0;6.3114,-1.0774,0;8.042,-2.0799,0;7.5407,-2.9452,0;4.9448,-1.4414,0;5.4461,-.5761,0;9.09,-2.7644,0;8.6559,-3.5138,0;4.3309,-.0075,0;-2.1673,1.7489,0;-.433,3.2604,0;
Duplicates	ChEBI189774_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189774_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189774_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189774_p0.sdf