CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194606 (107779)

Formula C₁₁H₁₅NO₂

MW 193.25

InChIKey DCWMBYCEMSKLFA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.65

logP 2.7107

PSA 63.32

MR 57.6439

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.45854

PM7_Total_Energy_ev -2331.1348

PM7_Electronic_Energy_ev -13959.8174

PM7_Dipole_Debye 2.21795

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.681

PM7_LUMO_Energy_ev -0.298

PM7_COSMO_Area_square_ang 230.89

PM7_COSMO_Volue_cubic_ang 244.09

PM7_Electron_Affinity_ev 0.298

PM7_Ionization_Energy_ev 8.681

PM7_Energy_Gap_ev 8.383

PM7_Global_Hardness_ev 4.1915

PM7_Global_Softness_ev 0.23857807467493738

PM7_Chemical_Potential_ev -4.4895

PM7_Electronigativity_ev 4.4895

PM7_Back_Donation_Energy_ev -1.047875

PM7_Electrophilicity_ev 2.4043433436717168

OPENEYE_Name 1-(2-amino-4-hydroxy-3-propyl-phenyl)ethanone

SMILES c1cc(c(c(c1C(=O)C)N)CCC)O

Canonical_SMILES CCCc1c(O)ccc(c1N)C(=O)C

InChI 1/C11H15NO2/c1-3-4-9-10(14)6-5-8(7(2)13)11(9)12/h5-6,14H,3-4,12H2,1-2H3

InChI_3D 1S/C11H15NO2/c1-3-4-9-10(14)6-5-8(7(2)13)11(9)12/h5-6,14H,3-4,12H2,1-2H3

AuxInfo 1/0/N:9,8,11,10,1,2,7,3,4,6,5,12,13,14/rA:29nCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;s1;;d3s4;s2d4;s3;s7;;s4;s9s10;s5;d7;s6;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s14;/rC:-.8675,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;0,-1,0;-.866,-1.5,0;3.47,2.995,0;1.735,2.0001,0;2.6025,2.4976,0;1.7328,-.0038,0;.866,-1.5,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;-1.116,-1.067,0;-1.299,-1.75,0;-.616,-1.933,0;3.2213,3.4288,0;3.7187,2.5613,0;3.9037,3.2437,0;1.4863,2.4339,0;1.9837,1.5664,0;2.8512,2.0638,0;2.3538,2.9313,0;1.7321,-.5038,0;2.1662,.2456,0;-.433,3.2604,0;

Duplicates ChEBI194606

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194606.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194606.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194606.sdf

Formula	C₁₁H₁₅NO₂
MW	193.25
InChIKey	DCWMBYCEMSKLFA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.65
logP	2.7107
PSA	63.32
MR	57.6439
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.45854
PM7_Total_Energy_ev	-2331.1348
PM7_Electronic_Energy_ev	-13959.8174
PM7_Dipole_Debye	2.21795
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.681
PM7_LUMO_Energy_ev	-0.298
PM7_COSMO_Area_square_ang	230.89
PM7_COSMO_Volue_cubic_ang	244.09
PM7_Electron_Affinity_ev	0.298
PM7_Ionization_Energy_ev	8.681
PM7_Energy_Gap_ev	8.383
PM7_Global_Hardness_ev	4.1915
PM7_Global_Softness_ev	0.23857807467493738
PM7_Chemical_Potential_ev	-4.4895
PM7_Electronigativity_ev	4.4895
PM7_Back_Donation_Energy_ev	-1.047875
PM7_Electrophilicity_ev	2.4043433436717168
OPENEYE_Name	1-(2-amino-4-hydroxy-3-propyl-phenyl)ethanone
SMILES	c1cc(c(c(c1C(=O)C)N)CCC)O
Canonical_SMILES	CCCc1c(O)ccc(c1N)C(=O)C
InChI	1/C11H15NO2/c1-3-4-9-10(14)6-5-8(7(2)13)11(9)12/h5-6,14H,3-4,12H2,1-2H3
InChI_3D	1S/C11H15NO2/c1-3-4-9-10(14)6-5-8(7(2)13)11(9)12/h5-6,14H,3-4,12H2,1-2H3
AuxInfo	1/0/N:9,8,11,10,1,2,7,3,4,6,5,12,13,14/rA:29nCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;s1;;d3s4;s2d4;s3;s7;;s4;s9s10;s5;d7;s6;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s14;/rC:-.8675,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;0,-1,0;-.866,-1.5,0;3.47,2.995,0;1.735,2.0001,0;2.6025,2.4976,0;1.7328,-.0038,0;.866,-1.5,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;-1.116,-1.067,0;-1.299,-1.75,0;-.616,-1.933,0;3.2213,3.4288,0;3.7187,2.5613,0;3.9037,3.2437,0;1.4863,2.4339,0;1.9837,1.5664,0;2.8512,2.0638,0;2.3538,2.9313,0;1.7321,-.5038,0;2.1662,.2456,0;-.433,3.2604,0;
Duplicates	ChEBI194606
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194606.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194606.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194606.sdf