CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190315_p0 (104396)

Formula C₁₃H₂₀N₂O₂

MW 236.31

InChIKey URDRVJQAISYYTA-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 9

Unbranched_Chain 6

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 0.64

logP 2.2711

PSA 75.35

MR 67.9821

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.82098

PM7_Total_Energy_ev -2830.41156

PM7_Electronic_Energy_ev -17872.34343

PM7_Dipole_Debye 1.87008

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.145

PM7_LUMO_Energy_ev -0.044

PM7_COSMO_Area_square_ang 296.35

PM7_COSMO_Volue_cubic_ang 312.28

PM7_Electron_Affinity_ev 0.044

PM7_Ionization_Energy_ev 9.145

PM7_Energy_Gap_ev 9.101

PM7_Global_Hardness_ev 4.5505

PM7_Global_Softness_ev 0.21975607076145479

PM7_Chemical_Potential_ev -4.5945

PM7_Electronigativity_ev 4.5945

PM7_Back_Donation_Energy_ev -1.137625

PM7_Electrophilicity_ev 2.319462723876497

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

SMILES c1cc(ccc1CCC(=O)NCCCCN)O

Canonical_SMILES NCCCCNC(=O)CCc1ccc(cc1)O

InChI 1/C13H20N2O2/c14-9-1-2-10-15-13(17)8-5-11-3-6-12(16)7-4-11/h3-4,6-7,16H,1-2,5,8-10,14H2,(H,15,17)/f/h15H

InChI_3D 1S/C13H20N2O2/c14-9-1-2-10-15-13(17)8-5-11-3-6-12(16)7-4-11/h3-4,6-7,16H,1-2,5,8-10,14H2,(H,15,17)

AuxInfo 1/1/N:10,11,1,2,8,3,4,9,12,13,5,6,7,14,15,17,16/E:(3,4)(6,7)/F:m/E:m/rA:37nCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;;s10;s10;s11;s12;s7s13;d7;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3,0;0,-1,0;0,-2,0;.866,-6.5,0;.866,-5.5,0;.866,-7.5,0;.866,-4.5,0;.866,-8.5,0;.866,-3.5,0;-.866,-3.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.5,-2,0;1.366,-6.5,0;.366,-6.5,0;.366,-5.5,0;1.366,-5.5,0;1.366,-7.5,0;.366,-7.5,0;.366,-4.5,0;1.366,-4.5,0;1.299,-8.75,0;.433,-8.75,0;1.299,-3.25,0;-.433,3.2604,0;

Duplicates ChEBI190315_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190315_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190315_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190315_p0.sdf

Formula	C₁₃H₂₀N₂O₂
MW	236.31
InChIKey	URDRVJQAISYYTA-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	9
Unbranched_Chain	6
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	0.64
logP	2.2711
PSA	75.35
MR	67.9821
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.82098
PM7_Total_Energy_ev	-2830.41156
PM7_Electronic_Energy_ev	-17872.34343
PM7_Dipole_Debye	1.87008
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.145
PM7_LUMO_Energy_ev	-0.044
PM7_COSMO_Area_square_ang	296.35
PM7_COSMO_Volue_cubic_ang	312.28
PM7_Electron_Affinity_ev	0.044
PM7_Ionization_Energy_ev	9.145
PM7_Energy_Gap_ev	9.101
PM7_Global_Hardness_ev	4.5505
PM7_Global_Softness_ev	0.21975607076145479
PM7_Chemical_Potential_ev	-4.5945
PM7_Electronigativity_ev	4.5945
PM7_Back_Donation_Energy_ev	-1.137625
PM7_Electrophilicity_ev	2.319462723876497
OPENEYE_Name	~{N}-(4-aminobutyl)-3-(4-hydroxyphenyl)propanamide
SMILES	c1cc(ccc1CCC(=O)NCCCCN)O
Canonical_SMILES	NCCCCNC(=O)CCc1ccc(cc1)O
InChI	1/C13H20N2O2/c14-9-1-2-10-15-13(17)8-5-11-3-6-12(16)7-4-11/h3-4,6-7,16H,1-2,5,8-10,14H2,(H,15,17)/f/h15H
InChI_3D	1S/C13H20N2O2/c14-9-1-2-10-15-13(17)8-5-11-3-6-12(16)7-4-11/h3-4,6-7,16H,1-2,5,8-10,14H2,(H,15,17)
AuxInfo	1/1/N:10,11,1,2,8,3,4,9,12,13,5,6,7,14,15,17,16/E:(3,4)(6,7)/F:m/E:m/rA:37nCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;;s10;s10;s11;s12;s7s13;d7;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3,0;0,-1,0;0,-2,0;.866,-6.5,0;.866,-5.5,0;.866,-7.5,0;.866,-4.5,0;.866,-8.5,0;.866,-3.5,0;-.866,-3.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.5,-2,0;1.366,-6.5,0;.366,-6.5,0;.366,-5.5,0;1.366,-5.5,0;1.366,-7.5,0;.366,-7.5,0;.366,-4.5,0;1.366,-4.5,0;1.299,-8.75,0;.433,-8.75,0;1.299,-3.25,0;-.433,3.2604,0;
Duplicates	ChEBI190315_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190315_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190315_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190315_p0.sdf