CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189382_s0 (103620)

Formula C₁₂H₂₃NO₄

MW 245.32

InChIKey FCGLCOKPOTZYII-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 39

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.02

logP 0.6306

PSA 86.63

MR 65.3233

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -213.77681

PM7_Total_Energy_ev -3153.2683

PM7_Electronic_Energy_ev -21950.66008

PM7_Dipole_Debye 3.25871

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.324

PM7_LUMO_Energy_ev 0.287

PM7_COSMO_Area_square_ang 277.4

PM7_COSMO_Volue_cubic_ang 319.99

PM7_Electron_Affinity_ev -0.287

PM7_Ionization_Energy_ev 9.324

PM7_Energy_Gap_ev 9.611

PM7_Global_Hardness_ev 4.8055

PM7_Global_Softness_ev 0.2080948912704193

PM7_Chemical_Potential_ev -4.5185

PM7_Electronigativity_ev 4.5185

PM7_Back_Donation_Energy_ev -1.201375

PM7_Electrophilicity_ev 2.1243202840495266

OPENEYE_Name (3~{S})-3-hydroxy-~{N}-[(1~{S},2~{R})-1-(hydroxymethyl)-2-methyl-butyl]-5-oxo-hexanamide

SMILES C(=O)(C)CC(CC(=O)NC(CO)C(C)CC)O

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

InChI 1/C12H23NO4/c1-4-8(2)11(7-14)13-12(17)6-10(16)5-9(3)15/h8,10-11,14,16H,4-7H2,1-3H3,(H,13,17)/f/h13H

InChI_3D 1S/C12H23NO4/c1-4-8(2)11(7-14)13-12(17)6-10(16)5-9(3)15/h8,10-11,14,16H,4-7H2,1-3H3,(H,13,17)/t8-,10+,11-/m1/s1

AuxInfo 1/1/N:4,5,3,8,6,7,9,10,1,12,11,2,13,16,14,17,15/F:m/rA:40cCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;s1;s2;s4;;s5s8;s9s10;s6s7;s2s11;d1;d2;s9;s12;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s16;s17;/rC:;-2,3.4641,0;-.5,-.866,0;-6.0981,2.8301,0;-4.866,4.6962,0;-.5,.866,0;-1.5,2.5981,0;-5.2321,3.3301,0;-2.634,4.8301,0;-4.366,3.8301,0;-3.5,4.3301,0;-1,1.7321,0;-3,3.4641,0;1,0,0;-1.5,4.3301,0;-1.7679,5.3301,0;-.134,2.2321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-6.3481,3.2631,0;-5.8481,2.3971,0;-6.5311,2.5801,0;-4.433,4.9462,0;-5.299,4.4462,0;-5.116,5.1292,0;-.933,.616,0;-.067,1.116,0;-1.067,2.8481,0;-1.933,2.3481,0;-4.9821,2.8971,0;-5.4821,3.7631,0;-2.884,5.2631,0;-2.384,4.3971,0;-4.116,3.3971,0;-3.75,4.7631,0;-1.433,1.4821,0;-3.25,3.0311,0;-1.7679,5.8301,0;-.134,2.7321,0;

Duplicates ChEBI189382_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189382_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189382_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189382_s0.sdf

Formula	C₁₂H₂₃NO₄
MW	245.32
InChIKey	FCGLCOKPOTZYII-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	39
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.02
logP	0.6306
PSA	86.63
MR	65.3233
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-213.77681
PM7_Total_Energy_ev	-3153.2683
PM7_Electronic_Energy_ev	-21950.66008
PM7_Dipole_Debye	3.25871
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.324
PM7_LUMO_Energy_ev	0.287
PM7_COSMO_Area_square_ang	277.4
PM7_COSMO_Volue_cubic_ang	319.99
PM7_Electron_Affinity_ev	-0.287
PM7_Ionization_Energy_ev	9.324
PM7_Energy_Gap_ev	9.611
PM7_Global_Hardness_ev	4.8055
PM7_Global_Softness_ev	0.2080948912704193
PM7_Chemical_Potential_ev	-4.5185
PM7_Electronigativity_ev	4.5185
PM7_Back_Donation_Energy_ev	-1.201375
PM7_Electrophilicity_ev	2.1243202840495266
OPENEYE_Name	(3~{S})-3-hydroxy-~{N}-[(1~{S},2~{R})-1-(hydroxymethyl)-2-methyl-butyl]-5-oxo-hexanamide
SMILES	C(=O)(C)CC(CC(=O)NC(CO)C(C)CC)O
Canonical_SMILES	OC[C@H]([C@@H](CC)C)NC(=O)C[C@H](CC(=O)C)O
InChI	1/C12H23NO4/c1-4-8(2)11(7-14)13-12(17)6-10(16)5-9(3)15/h8,10-11,14,16H,4-7H2,1-3H3,(H,13,17)/f/h13H
InChI_3D	1S/C12H23NO4/c1-4-8(2)11(7-14)13-12(17)6-10(16)5-9(3)15/h8,10-11,14,16H,4-7H2,1-3H3,(H,13,17)/t8-,10+,11-/m1/s1
AuxInfo	1/1/N:4,5,3,8,6,7,9,10,1,12,11,2,13,16,14,17,15/F:m/rA:40cCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;s1;s2;s4;;s5s8;s9s10;s6s7;s2s11;d1;d2;s9;s12;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s16;s17;/rC:;-2,3.4641,0;-.5,-.866,0;-6.0981,2.8301,0;-4.866,4.6962,0;-.5,.866,0;-1.5,2.5981,0;-5.2321,3.3301,0;-2.634,4.8301,0;-4.366,3.8301,0;-3.5,4.3301,0;-1,1.7321,0;-3,3.4641,0;1,0,0;-1.5,4.3301,0;-1.7679,5.3301,0;-.134,2.2321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-6.3481,3.2631,0;-5.8481,2.3971,0;-6.5311,2.5801,0;-4.433,4.9462,0;-5.299,4.4462,0;-5.116,5.1292,0;-.933,.616,0;-.067,1.116,0;-1.067,2.8481,0;-1.933,2.3481,0;-4.9821,2.8971,0;-5.4821,3.7631,0;-2.884,5.2631,0;-2.384,4.3971,0;-4.116,3.3971,0;-3.75,4.7631,0;-1.433,1.4821,0;-3.25,3.0311,0;-1.7679,5.8301,0;-.134,2.7321,0;
Duplicates	ChEBI189382_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189382_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189382_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189382_s0.sdf