CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31166_s0 (9163)

Formula C₁₃H₁₆N₂O₃

MW 248.28

InChIKey GBPZSCQLDXUGNO-VPQZEOPVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.58

logP 2.3343

PSA 75.27

MR 66.8424

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.77374

PM7_Total_Energy_ev -3071.87584

PM7_Electronic_Energy_ev -19992.14209

PM7_Dipole_Debye 7.84899

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.909

PM7_LUMO_Energy_ev -0.226

PM7_COSMO_Area_square_ang 283.44

PM7_COSMO_Volue_cubic_ang 309.24

PM7_Electron_Affinity_ev 0.226

PM7_Ionization_Energy_ev 9.909

PM7_Energy_Gap_ev 9.683

PM7_Global_Hardness_ev 4.8415

PM7_Global_Softness_ev 0.20654755757513169

PM7_Chemical_Potential_ev -5.0675

PM7_Electronigativity_ev 5.0675

PM7_Back_Donation_Energy_ev -1.210375

PM7_Electrophilicity_ev 2.6520248115253535

OPENEYE_Name (2~{S})-~{N}-(acetylcarbamoyl)-2-phenyl-butanamide

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

Canonical_SMILES CC[C@@H](c1ccccc1)C(=O)NC(=O)NC(=O)C

InChI 1/C13H16N2O3/c1-3-11(10-7-5-4-6-8-10)12(17)15-13(18)14-9(2)16/h4-8,11H,3H2,1-2H3,(H2,14,15,16,17,18)/f/h14-15H

InChI_3D 1S/C13H16N2O3/c1-3-11(10-7-5-4-6-8-10)12(17)15-13(18)14-9(2)16/h4-8,11H,3H2,1-2H3,(H2,14,15,16,17,18)/t11-/m0/s1

AuxInfo 1/1/N:11,10,12,1,2,3,4,5,7,6,13,8,9,14,15,16,17,18/E:(5,6)(7,8)/F:m/E:m/rA:34cCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s7;;s11;s6s8s12;s7s9;s8s9;d7;d8;d9;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.4641,4.7604,0;0,4.7604,0;1.7321,4.7604,0;4.3301,5.2604,0;-2,3.7604,0;-1,3.7604,0;0,3.7604,0;2.5981,5.2604,0;.866,5.2604,0;3.4641,3.7604,0;-.866,5.2604,0;1.7321,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.5801,4.8274,0;4.0801,5.6934,0;4.7631,5.5104,0;-2,4.2604,0;-2,3.2604,0;-2.5,3.7604,0;-1,3.2604,0;-1,4.2604,0;.5,3.7604,0;2.5981,5.7604,0;.866,5.7604,0;

Duplicates ChEBI31166_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31166_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31166_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31166_s0.sdf

Formula	C₁₃H₁₆N₂O₃
MW	248.28
InChIKey	GBPZSCQLDXUGNO-VPQZEOPVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.58
logP	2.3343
PSA	75.27
MR	66.8424
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.77374
PM7_Total_Energy_ev	-3071.87584
PM7_Electronic_Energy_ev	-19992.14209
PM7_Dipole_Debye	7.84899
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.909
PM7_LUMO_Energy_ev	-0.226
PM7_COSMO_Area_square_ang	283.44
PM7_COSMO_Volue_cubic_ang	309.24
PM7_Electron_Affinity_ev	0.226
PM7_Ionization_Energy_ev	9.909
PM7_Energy_Gap_ev	9.683
PM7_Global_Hardness_ev	4.8415
PM7_Global_Softness_ev	0.20654755757513169
PM7_Chemical_Potential_ev	-5.0675
PM7_Electronigativity_ev	5.0675
PM7_Back_Donation_Energy_ev	-1.210375
PM7_Electrophilicity_ev	2.6520248115253535
OPENEYE_Name	(2~{S})-~{N}-(acetylcarbamoyl)-2-phenyl-butanamide
SMILES	c1ccc(cc1)C(C(=O)NC(=O)NC(=O)C)CC
Canonical_SMILES	CC[C@@H](c1ccccc1)C(=O)NC(=O)NC(=O)C
InChI	1/C13H16N2O3/c1-3-11(10-7-5-4-6-8-10)12(17)15-13(18)14-9(2)16/h4-8,11H,3H2,1-2H3,(H2,14,15,16,17,18)/f/h14-15H
InChI_3D	1S/C13H16N2O3/c1-3-11(10-7-5-4-6-8-10)12(17)15-13(18)14-9(2)16/h4-8,11H,3H2,1-2H3,(H2,14,15,16,17,18)/t11-/m0/s1
AuxInfo	1/1/N:11,10,12,1,2,3,4,5,7,6,13,8,9,14,15,16,17,18/E:(5,6)(7,8)/F:m/E:m/rA:34cCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s7;;s11;s6s8s12;s7s9;s8s9;d7;d8;d9;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.4641,4.7604,0;0,4.7604,0;1.7321,4.7604,0;4.3301,5.2604,0;-2,3.7604,0;-1,3.7604,0;0,3.7604,0;2.5981,5.2604,0;.866,5.2604,0;3.4641,3.7604,0;-.866,5.2604,0;1.7321,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.5801,4.8274,0;4.0801,5.6934,0;4.7631,5.5104,0;-2,4.2604,0;-2,3.2604,0;-2.5,3.7604,0;-1,3.2604,0;-1,4.2604,0;.5,3.7604,0;2.5981,5.7604,0;.866,5.7604,0;
Duplicates	ChEBI31166_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31166_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31166_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31166_s0.sdf