CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35093_s0 (11482)

Formula C₁₁H₁₅NO₃

MW 209.24

InChIKey GHZNWXGYWUBLLI-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.98

logP 1.4776

PSA 58.56

MR 58.0225

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.79668

PM7_Total_Energy_ev -2625.89805

PM7_Electronic_Energy_ev -15163.30086

PM7_Dipole_Debye 3.28198

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.611

PM7_LUMO_Energy_ev -0.15

PM7_COSMO_Area_square_ang 252.59

PM7_COSMO_Volue_cubic_ang 257.67

PM7_Electron_Affinity_ev 0.15

PM7_Ionization_Energy_ev 8.611

PM7_Energy_Gap_ev 8.461

PM7_Global_Hardness_ev 4.2305

PM7_Global_Softness_ev 0.23637867864318637

PM7_Chemical_Potential_ev -4.3805

PM7_Electronigativity_ev 4.3805

PM7_Back_Donation_Energy_ev -1.057625

PM7_Electrophilicity_ev 2.267909260134736

OPENEYE_Name (2~{S})-~{N}-(4-ethoxyphenyl)-2-hydroxy-propanamide

SMILES c1cc(ccc1NC(=O)C(C)O)OCC

Canonical_SMILES CCOc1ccc(cc1)NC(=O)[C@@H](O)C

InChI 1/C11H15NO3/c1-3-15-10-6-4-9(5-7-10)12-11(14)8(2)13/h4-8,13H,3H2,1-2H3,(H,12,14)/f/h12H

InChI_3D 1S/C11H15NO3/c1-3-15-10-6-4-9(5-7-10)12-11(14)8(2)13/h4-8,13H,3H2,1-2H3,(H,12,14)/t8-/m0/s1

AuxInfo 1/1/N:8,9,10,1,2,3,4,11,5,6,7,12,14,13,15/E:(4,5)(6,7)/F:m/E:m/rA:30cCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s8;s7s9;s5s7;d7;s11;s6s10;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,-2.25,0;-1.7321,4.0104,0;-2.5981,-1.25,0;-.866,3.5104,0;-1.7321,-1.75,0;0,-1.75,0;-.866,-3.25,0;-2.2321,-2.616,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9821,3.5774,0;-2.1651,4.2604,0;-1.4821,4.4434,0;-2.8481,-1.683,0;-2.3481,-.817,0;-3.0311,-1,0;-.616,3.9434,0;-1.116,3.0774,0;-1.4821,-1.317,0;.433,-2,0;-1.9821,-3.049,0;

Duplicates ChEBI35093_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35093_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35093_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35093_s0.sdf

Formula	C₁₁H₁₅NO₃
MW	209.24
InChIKey	GHZNWXGYWUBLLI-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.98
logP	1.4776
PSA	58.56
MR	58.0225
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.79668
PM7_Total_Energy_ev	-2625.89805
PM7_Electronic_Energy_ev	-15163.30086
PM7_Dipole_Debye	3.28198
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.611
PM7_LUMO_Energy_ev	-0.15
PM7_COSMO_Area_square_ang	252.59
PM7_COSMO_Volue_cubic_ang	257.67
PM7_Electron_Affinity_ev	0.15
PM7_Ionization_Energy_ev	8.611
PM7_Energy_Gap_ev	8.461
PM7_Global_Hardness_ev	4.2305
PM7_Global_Softness_ev	0.23637867864318637
PM7_Chemical_Potential_ev	-4.3805
PM7_Electronigativity_ev	4.3805
PM7_Back_Donation_Energy_ev	-1.057625
PM7_Electrophilicity_ev	2.267909260134736
OPENEYE_Name	(2~{S})-~{N}-(4-ethoxyphenyl)-2-hydroxy-propanamide
SMILES	c1cc(ccc1NC(=O)C(C)O)OCC
Canonical_SMILES	CCOc1ccc(cc1)NC(=O)[C@@H](O)C
InChI	1/C11H15NO3/c1-3-15-10-6-4-9(5-7-10)12-11(14)8(2)13/h4-8,13H,3H2,1-2H3,(H,12,14)/f/h12H
InChI_3D	1S/C11H15NO3/c1-3-15-10-6-4-9(5-7-10)12-11(14)8(2)13/h4-8,13H,3H2,1-2H3,(H,12,14)/t8-/m0/s1
AuxInfo	1/1/N:8,9,10,1,2,3,4,11,5,6,7,12,14,13,15/E:(4,5)(6,7)/F:m/E:m/rA:30cCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s8;s7s9;s5s7;d7;s11;s6s10;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,-2.25,0;-1.7321,4.0104,0;-2.5981,-1.25,0;-.866,3.5104,0;-1.7321,-1.75,0;0,-1.75,0;-.866,-3.25,0;-2.2321,-2.616,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9821,3.5774,0;-2.1651,4.2604,0;-1.4821,4.4434,0;-2.8481,-1.683,0;-2.3481,-.817,0;-3.0311,-1,0;-.616,3.9434,0;-1.116,3.0774,0;-1.4821,-1.317,0;.433,-2,0;-1.9821,-3.049,0;
Duplicates	ChEBI35093_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35093_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35093_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35093_s0.sdf