CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31173 (9169)

Formula C₁₀H₁₁NO₃

MW 193.2

InChIKey MROJXXOCABQVEF-KZZMUEETNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.41

logP 1.3451

PSA 66.4

MR 52.2995

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.92953

PM7_Total_Energy_ev -2449.70815

PM7_Electronic_Energy_ev -13047.62501

PM7_Dipole_Debye 3.56595

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.994

PM7_LUMO_Energy_ev -0.173

PM7_COSMO_Area_square_ang 227.66

PM7_COSMO_Volue_cubic_ang 232

PM7_Electron_Affinity_ev 0.173

PM7_Ionization_Energy_ev 8.994

PM7_Energy_Gap_ev 8.821

PM7_Global_Hardness_ev 4.4105

PM7_Global_Softness_ev 0.22673166307674866

PM7_Chemical_Potential_ev -4.5835

PM7_Electronigativity_ev 4.5835

PM7_Back_Donation_Energy_ev -1.102625

PM7_Electrophilicity_ev 2.381642925972112

OPENEYE_Name 2-(4-acetamidophenyl)acetic acid

SMILES c1cc(ccc1CC(=O)O)NC(=O)C

Canonical_SMILES OC(=O)Cc1ccc(cc1)NC(=O)C

InChI 1/C10H11NO3/c1-7(12)11-9-4-2-8(3-5-9)6-10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14)/f/h11,13H

InChI_3D 1S/C10H11NO3/c1-7(12)11-9-4-2-8(3-5-9)6-10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14)

AuxInfo 1/1/N:9,1,2,3,4,10,7,5,6,8,11,12,13,14/E:(2,3)(4,5)(13,14)/F:9,1,2,3,4,10,7,5,6,8,11,12,14,13/E:(2,3)(4,5)/rA:25nCCCCCCCCCCNOOOHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s5s8;s6s7;d7;d8;s8;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,4.2604,0;0,-2,0;-1.7321,3.7604,0;0,-1,0;0,3.7604,0;-.866,5.2604,0;-.866,-2.5,0;.866,-2.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9821,4.1934,0;-1.4821,3.3274,0;-2.1651,3.5104,0;.5,-1,0;-.5,-1,0;.433,4.0104,0;.866,-3,0;

Duplicates ChEBI31173

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31173.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31173.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31173.sdf

Formula	C₁₀H₁₁NO₃
MW	193.2
InChIKey	MROJXXOCABQVEF-KZZMUEETNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.41
logP	1.3451
PSA	66.4
MR	52.2995
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.92953
PM7_Total_Energy_ev	-2449.70815
PM7_Electronic_Energy_ev	-13047.62501
PM7_Dipole_Debye	3.56595
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.994
PM7_LUMO_Energy_ev	-0.173
PM7_COSMO_Area_square_ang	227.66
PM7_COSMO_Volue_cubic_ang	232
PM7_Electron_Affinity_ev	0.173
PM7_Ionization_Energy_ev	8.994
PM7_Energy_Gap_ev	8.821
PM7_Global_Hardness_ev	4.4105
PM7_Global_Softness_ev	0.22673166307674866
PM7_Chemical_Potential_ev	-4.5835
PM7_Electronigativity_ev	4.5835
PM7_Back_Donation_Energy_ev	-1.102625
PM7_Electrophilicity_ev	2.381642925972112
OPENEYE_Name	2-(4-acetamidophenyl)acetic acid
SMILES	c1cc(ccc1CC(=O)O)NC(=O)C
Canonical_SMILES	OC(=O)Cc1ccc(cc1)NC(=O)C
InChI	1/C10H11NO3/c1-7(12)11-9-4-2-8(3-5-9)6-10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14)/f/h11,13H
InChI_3D	1S/C10H11NO3/c1-7(12)11-9-4-2-8(3-5-9)6-10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14)
AuxInfo	1/1/N:9,1,2,3,4,10,7,5,6,8,11,12,13,14/E:(2,3)(4,5)(13,14)/F:9,1,2,3,4,10,7,5,6,8,11,12,14,13/E:(2,3)(4,5)/rA:25nCCCCCCCCCCNOOOHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s5s8;s6s7;d7;d8;s8;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,4.2604,0;0,-2,0;-1.7321,3.7604,0;0,-1,0;0,3.7604,0;-.866,5.2604,0;-.866,-2.5,0;.866,-2.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9821,4.1934,0;-1.4821,3.3274,0;-2.1651,3.5104,0;.5,-1,0;-.5,-1,0;.433,4.0104,0;.866,-3,0;
Duplicates	ChEBI31173
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31173.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31173.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31173.sdf