CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182287 (97477)

Formula C₁₂H₁₇NO₃

MW 223.27

InChIKey WEQRLEDPPGQGOP-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.4

logP 1.7733

PSA 47.56

MR 61.8147

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.5607

PM7_Total_Energy_ev -2775.33234

PM7_Electronic_Energy_ev -17451.60818

PM7_Dipole_Debye 3.42387

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.423

PM7_LUMO_Energy_ev 0.131

PM7_COSMO_Area_square_ang 263.04

PM7_COSMO_Volue_cubic_ang 286.25

PM7_Electron_Affinity_ev -0.131

PM7_Ionization_Energy_ev 8.423

PM7_Energy_Gap_ev 8.554

PM7_Global_Hardness_ev 4.277

PM7_Global_Softness_ev 0.23380874444704233

PM7_Chemical_Potential_ev -4.146

PM7_Electronigativity_ev 4.146

PM7_Back_Donation_Energy_ev -1.06925

PM7_Electrophilicity_ev 2.0095061959317277

OPENEYE_Name ~{N}-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

SMILES c1cc(c(cc1CCNC(=O)C)OC)OC

Canonical_SMILES COc1cc(CCNC(=O)C)ccc1OC

InChI 1/C12H17NO3/c1-9(14)13-7-6-10-4-5-11(15-2)12(8-10)16-3/h4-5,8H,6-7H2,1-3H3,(H,13,14)/f/h13H

InChI_3D 1S/C12H17NO3/c1-9(14)13-7-6-10-4-5-11(15-2)12(8-10)16-3/h4-5,8H,6-7H2,1-3H3,(H,13,14)

AuxInfo 1/1/N:8,9,10,1,2,11,12,3,7,4,5,6,13,14,15,16/F:m/rA:33nCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;;;s4;s11;s7s12;d7;s5s9;s6s10;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4619,-2.0063,0;4.3272,-2.5075,0;-2.3886,3.3732,0;.866,3.5104,0;1.7328,-.0038,0;2.5981,-.505,0;3.4634,-1.0063,0;2.5952,-2.505,0;-2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;4.0766,-2.9402,0;4.5779,-2.0749,0;4.7599,-2.7581,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;2.3475,-.9377,0;3.8968,-.7569,0;

Duplicates ChEBI182287

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182287.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182287.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182287.sdf

Formula	C₁₂H₁₇NO₃
MW	223.27
InChIKey	WEQRLEDPPGQGOP-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.4
logP	1.7733
PSA	47.56
MR	61.8147
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.5607
PM7_Total_Energy_ev	-2775.33234
PM7_Electronic_Energy_ev	-17451.60818
PM7_Dipole_Debye	3.42387
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.423
PM7_LUMO_Energy_ev	0.131
PM7_COSMO_Area_square_ang	263.04
PM7_COSMO_Volue_cubic_ang	286.25
PM7_Electron_Affinity_ev	-0.131
PM7_Ionization_Energy_ev	8.423
PM7_Energy_Gap_ev	8.554
PM7_Global_Hardness_ev	4.277
PM7_Global_Softness_ev	0.23380874444704233
PM7_Chemical_Potential_ev	-4.146
PM7_Electronigativity_ev	4.146
PM7_Back_Donation_Energy_ev	-1.06925
PM7_Electrophilicity_ev	2.0095061959317277
OPENEYE_Name	~{N}-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILES	c1cc(c(cc1CCNC(=O)C)OC)OC
Canonical_SMILES	COc1cc(CCNC(=O)C)ccc1OC
InChI	1/C12H17NO3/c1-9(14)13-7-6-10-4-5-11(15-2)12(8-10)16-3/h4-5,8H,6-7H2,1-3H3,(H,13,14)/f/h13H
InChI_3D	1S/C12H17NO3/c1-9(14)13-7-6-10-4-5-11(15-2)12(8-10)16-3/h4-5,8H,6-7H2,1-3H3,(H,13,14)
AuxInfo	1/1/N:8,9,10,1,2,11,12,3,7,4,5,6,13,14,15,16/F:m/rA:33nCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;;;s4;s11;s7s12;d7;s5s9;s6s10;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4619,-2.0063,0;4.3272,-2.5075,0;-2.3886,3.3732,0;.866,3.5104,0;1.7328,-.0038,0;2.5981,-.505,0;3.4634,-1.0063,0;2.5952,-2.505,0;-2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;4.0766,-2.9402,0;4.5779,-2.0749,0;4.7599,-2.7581,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;2.3475,-.9377,0;3.8968,-.7569,0;
Duplicates	ChEBI182287
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182287.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182287.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182287.sdf