CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194994 (108194)

Formula C₁₁H₁₃NO₂

MW 191.23

InChIKey UVGQOPZEALYXKP-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.89

logP 2.2828

PSA 38.33

MR 56.3867

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.61697

PM7_Total_Energy_ev -2302.76969

PM7_Electronic_Energy_ev -12774.6556

PM7_Dipole_Debye 2.3514

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.472

PM7_LUMO_Energy_ev -0.03

PM7_COSMO_Area_square_ang 241.42

PM7_COSMO_Volue_cubic_ang 241.84

PM7_Electron_Affinity_ev 0.03

PM7_Ionization_Energy_ev 8.472

PM7_Energy_Gap_ev 8.442

PM7_Global_Hardness_ev 4.221

PM7_Global_Softness_ev 0.2369106846718787

PM7_Chemical_Potential_ev -4.251

PM7_Electronigativity_ev 4.251

PM7_Back_Donation_Energy_ev -1.05525

PM7_Electrophilicity_ev 2.1406066098081022

OPENEYE_Name ~{N}-(4-allyloxyphenyl)acetamide

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

Canonical_SMILES C=CCOc1ccc(cc1)NC(=O)C

InChI 1/C11H13NO2/c1-3-8-14-11-6-4-10(5-7-11)12-9(2)13/h3-7H,1,8H2,2H3,(H,12,13)/f/h12H

InChI_3D 1S/C11H13NO2/c1-3-8-14-11-6-4-10(5-7-11)12-9(2)13/h3-7H,1,8H2,2H3,(H,12,13)

AuxInfo 1/1/N:7,10,8,1,2,3,4,11,9,5,6,12,13,14/E:(4,5)(6,7)/F:m/E:m/rA:27nCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s9;s8;s5s9;d9;s6s11;s1;s2;s3;s4;s7;s7;s8;s10;s10;s10;s11;s11;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.7321,5.0104,0;-1.7321,4.0104,0;-.866,-2.25,0;-1.7321,-1.75,0;-.866,3.5104,0;0,-1.75,0;-.866,-3.25,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1651,5.2604,0;-1.299,5.2604,0;-2.1651,3.7604,0;-1.9821,-2.183,0;-1.4821,-1.317,0;-2.1651,-1.5,0;-.616,3.9434,0;-1.116,3.0774,0;.433,-2,0;

Duplicates ChEBI194994

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194994.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194994.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194994.sdf

Formula	C₁₁H₁₃NO₂
MW	191.23
InChIKey	UVGQOPZEALYXKP-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.89
logP	2.2828
PSA	38.33
MR	56.3867
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.61697
PM7_Total_Energy_ev	-2302.76969
PM7_Electronic_Energy_ev	-12774.6556
PM7_Dipole_Debye	2.3514
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.472
PM7_LUMO_Energy_ev	-0.03
PM7_COSMO_Area_square_ang	241.42
PM7_COSMO_Volue_cubic_ang	241.84
PM7_Electron_Affinity_ev	0.03
PM7_Ionization_Energy_ev	8.472
PM7_Energy_Gap_ev	8.442
PM7_Global_Hardness_ev	4.221
PM7_Global_Softness_ev	0.2369106846718787
PM7_Chemical_Potential_ev	-4.251
PM7_Electronigativity_ev	4.251
PM7_Back_Donation_Energy_ev	-1.05525
PM7_Electrophilicity_ev	2.1406066098081022
OPENEYE_Name	~{N}-(4-allyloxyphenyl)acetamide
SMILES	c1cc(ccc1NC(=O)C)OCC=C
Canonical_SMILES	C=CCOc1ccc(cc1)NC(=O)C
InChI	1/C11H13NO2/c1-3-8-14-11-6-4-10(5-7-11)12-9(2)13/h3-7H,1,8H2,2H3,(H,12,13)/f/h12H
InChI_3D	1S/C11H13NO2/c1-3-8-14-11-6-4-10(5-7-11)12-9(2)13/h3-7H,1,8H2,2H3,(H,12,13)
AuxInfo	1/1/N:7,10,8,1,2,3,4,11,9,5,6,12,13,14/E:(4,5)(6,7)/F:m/E:m/rA:27nCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s9;s8;s5s9;d9;s6s11;s1;s2;s3;s4;s7;s7;s8;s10;s10;s10;s11;s11;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.7321,5.0104,0;-1.7321,4.0104,0;-.866,-2.25,0;-1.7321,-1.75,0;-.866,3.5104,0;0,-1.75,0;-.866,-3.25,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1651,5.2604,0;-1.299,5.2604,0;-2.1651,3.7604,0;-1.9821,-2.183,0;-1.4821,-1.317,0;-2.1651,-1.5,0;-.616,3.9434,0;-1.116,3.0774,0;.433,-2,0;
Duplicates	ChEBI194994
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194994.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194994.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194994.sdf