CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16259 (5500)

Formula C₁₁H₁₃NO₃

MW 207.23

InChIKey CBQJSKKFNMDLON-ROUYVKNBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

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 0.43

logP 1.2093

PSA 66.4

MR 55.4095

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.52381

PM7_Total_Energy_ev -2599.38863

PM7_Electronic_Energy_ev -15242.39616

PM7_Dipole_Debye 4.65341

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.82

PM7_LUMO_Energy_ev -0.066

PM7_COSMO_Area_square_ang 238.21

PM7_COSMO_Volue_cubic_ang 256.05

PM7_Electron_Affinity_ev 0.066

PM7_Ionization_Energy_ev 9.82

PM7_Energy_Gap_ev 9.754

PM7_Global_Hardness_ev 4.877

PM7_Global_Softness_ev 0.2050440844781628

PM7_Chemical_Potential_ev -4.943

PM7_Electronigativity_ev 4.943

PM7_Back_Donation_Energy_ev -1.21925

PM7_Electrophilicity_ev 2.5049465860159934

OPENEYE_Name (2~{S})-2-acetamido-3-phenyl-propanoic acid

SMILES c1ccc(cc1)CC(C(=O)O)NC(=O)C

Canonical_SMILES OC(=O)[C@H](Cc1ccccc1)NC(=O)C

InChI 1/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/f/h12,14H

InChI_3D 1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1

AuxInfo 1/1/N:9,1,2,3,4,5,10,7,6,11,8,12,13,14,15/E:(3,4)(5,6)(14,15)/F:9,1,2,3,4,5,10,7,6,11,8,12,13,15,14/E:(3,4)(5,6)/rA:28cCCCCCCCCCCCNOOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s6;s8s10;s7s11;d7;d8;s8;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s11;s12;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.5,4.8764,0;1,4.0104,0;-2.5,4.8764,0;0,3.0104,0;0,4.0104,0;-1,4.0104,0;-1,5.7425,0;1.5,4.8764,0;1.5,3.1444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5,5.3764,0;-2.5,4.3764,0;-3,4.8764,0;.5,3.0104,0;-.5,3.0104,0;0,4.5104,0;-1.25,3.5774,0;2,3.1444,0;

Duplicates ChEBI16259;ChEBI21626_s0;ChEBI28203

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16259.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16259.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16259.sdf

Formula	C₁₁H₁₃NO₃
MW	207.23
InChIKey	CBQJSKKFNMDLON-ROUYVKNBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
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	0.43
logP	1.2093
PSA	66.4
MR	55.4095
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.52381
PM7_Total_Energy_ev	-2599.38863
PM7_Electronic_Energy_ev	-15242.39616
PM7_Dipole_Debye	4.65341
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.82
PM7_LUMO_Energy_ev	-0.066
PM7_COSMO_Area_square_ang	238.21
PM7_COSMO_Volue_cubic_ang	256.05
PM7_Electron_Affinity_ev	0.066
PM7_Ionization_Energy_ev	9.82
PM7_Energy_Gap_ev	9.754
PM7_Global_Hardness_ev	4.877
PM7_Global_Softness_ev	0.2050440844781628
PM7_Chemical_Potential_ev	-4.943
PM7_Electronigativity_ev	4.943
PM7_Back_Donation_Energy_ev	-1.21925
PM7_Electrophilicity_ev	2.5049465860159934
OPENEYE_Name	(2~{S})-2-acetamido-3-phenyl-propanoic acid
SMILES	c1ccc(cc1)CC(C(=O)O)NC(=O)C
Canonical_SMILES	OC(=O)[C@H](Cc1ccccc1)NC(=O)C
InChI	1/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/f/h12,14H
InChI_3D	1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1
AuxInfo	1/1/N:9,1,2,3,4,5,10,7,6,11,8,12,13,14,15/E:(3,4)(5,6)(14,15)/F:9,1,2,3,4,5,10,7,6,11,8,12,13,15,14/E:(3,4)(5,6)/rA:28cCCCCCCCCCCCNOOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s6;s8s10;s7s11;d7;d8;s8;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s11;s12;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.5,4.8764,0;1,4.0104,0;-2.5,4.8764,0;0,3.0104,0;0,4.0104,0;-1,4.0104,0;-1,5.7425,0;1.5,4.8764,0;1.5,3.1444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5,5.3764,0;-2.5,4.3764,0;-3,4.8764,0;.5,3.0104,0;-.5,3.0104,0;0,4.5104,0;-1.25,3.5774,0;2,3.1444,0;
Duplicates	ChEBI16259;ChEBI21626_s0;ChEBI28203
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16259.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16259.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16259.sdf