CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182509_s0 (97587)

Formula C₁₂H₂₁NO₄

MW 243.3

InChIKey XCZVBYOXRSFQBH-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 2

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 1.48

logP 1.1403

PSA 75.63

MR 63.1325

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -196.80616

PM7_Total_Energy_ev -3126.06221

PM7_Electronic_Energy_ev -19573.29103

PM7_Dipole_Debye 2.80943

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.441

PM7_LUMO_Energy_ev 0.268

PM7_COSMO_Area_square_ang 294.62

PM7_COSMO_Volue_cubic_ang 307.1

PM7_Electron_Affinity_ev -0.268

PM7_Ionization_Energy_ev 10.441

PM7_Energy_Gap_ev 10.709

PM7_Global_Hardness_ev 5.3545

PM7_Global_Softness_ev 0.18675880100849754

PM7_Chemical_Potential_ev -5.0865

PM7_Electronigativity_ev 5.0865

PM7_Back_Donation_Energy_ev -1.338625

PM7_Electrophilicity_ev 2.4159568820618174

OPENEYE_Name (3~{S})-3-hydroxy-~{N}-[(3~{S})-2-oxotetrahydrofuran-3-yl]octanamide

SMILES C1(=O)C(CCO1)NC(=O)CC(CCCCC)O

Canonical_SMILES CCCCC[C@@H](CC(=O)N[C@H]1CCOC1=O)O

InChI 1/C12H21NO4/c1-2-3-4-5-9(14)8-11(15)13-10-6-7-17-12(10)16/h9-10,14H,2-8H2,1H3,(H,13,15)/f/h13H

InChI_3D 1S/C12H21NO4/c1-2-3-4-5-9(14)8-11(15)13-10-6-7-17-12(10)16/h9-10,14H,2-8H2,1H3,(H,13,15)/t9-,10-/m0/s1

AuxInfo 1/1/N:6,8,9,10,11,3,4,7,12,5,2,1,13,17,15,14,16/F:m/rA:38cCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;;s2;s6;s8;s9;s10;s7s11;s2s5;d1;d2;s1s4;s12;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s17;/rC:-1.308,.9518,0;-1.6296,-2.3277,0;;.3118,.9518,0;-1.0015,0,0;-.904,-9.2899,0;-1.526,-3.3223,0;-1.0077,-8.2953,0;-1.1113,-7.3007,0;-1.215,-6.3061,0;-1.3187,-5.3115,0;-1.4223,-4.3169,0;-.8201,-1.7406,0;-2.2592,1.2604,0;-2.5428,-1.9201,0;-.5007,1.5426,0;-2.4169,-4.4205,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-1.4908,-.1031,0;-1.4013,-9.3418,0;-.4067,-9.2381,0;-.8522,-9.7872,0;-2.0233,-3.3741,0;-1.0287,-3.2704,0;-.5104,-8.2435,0;-1.505,-8.3472,0;-.614,-7.2489,0;-1.6086,-7.3525,0;-.7177,-6.2543,0;-1.7123,-6.3579,0;-.8213,-5.2597,0;-1.816,-5.3633,0;-.925,-4.265,0;-.3635,-1.9443,0;-2.7105,-4.0158,0;

Duplicates ChEBI182509_s0;ChEBI182651_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182509_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182509_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182509_s0.sdf

Formula	C₁₂H₂₁NO₄
MW	243.3
InChIKey	XCZVBYOXRSFQBH-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	2
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	1.48
logP	1.1403
PSA	75.63
MR	63.1325
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-196.80616
PM7_Total_Energy_ev	-3126.06221
PM7_Electronic_Energy_ev	-19573.29103
PM7_Dipole_Debye	2.80943
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.441
PM7_LUMO_Energy_ev	0.268
PM7_COSMO_Area_square_ang	294.62
PM7_COSMO_Volue_cubic_ang	307.1
PM7_Electron_Affinity_ev	-0.268
PM7_Ionization_Energy_ev	10.441
PM7_Energy_Gap_ev	10.709
PM7_Global_Hardness_ev	5.3545
PM7_Global_Softness_ev	0.18675880100849754
PM7_Chemical_Potential_ev	-5.0865
PM7_Electronigativity_ev	5.0865
PM7_Back_Donation_Energy_ev	-1.338625
PM7_Electrophilicity_ev	2.4159568820618174
OPENEYE_Name	(3~{S})-3-hydroxy-~{N}-[(3~{S})-2-oxotetrahydrofuran-3-yl]octanamide
SMILES	C1(=O)C(CCO1)NC(=O)CC(CCCCC)O
Canonical_SMILES	CCCCC[C@@H](CC(=O)N[C@H]1CCOC1=O)O
InChI	1/C12H21NO4/c1-2-3-4-5-9(14)8-11(15)13-10-6-7-17-12(10)16/h9-10,14H,2-8H2,1H3,(H,13,15)/f/h13H
InChI_3D	1S/C12H21NO4/c1-2-3-4-5-9(14)8-11(15)13-10-6-7-17-12(10)16/h9-10,14H,2-8H2,1H3,(H,13,15)/t9-,10-/m0/s1
AuxInfo	1/1/N:6,8,9,10,11,3,4,7,12,5,2,1,13,17,15,14,16/F:m/rA:38cCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;;s2;s6;s8;s9;s10;s7s11;s2s5;d1;d2;s1s4;s12;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s17;/rC:-1.308,.9518,0;-1.6296,-2.3277,0;;.3118,.9518,0;-1.0015,0,0;-.904,-9.2899,0;-1.526,-3.3223,0;-1.0077,-8.2953,0;-1.1113,-7.3007,0;-1.215,-6.3061,0;-1.3187,-5.3115,0;-1.4223,-4.3169,0;-.8201,-1.7406,0;-2.2592,1.2604,0;-2.5428,-1.9201,0;-.5007,1.5426,0;-2.4169,-4.4205,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-1.4908,-.1031,0;-1.4013,-9.3418,0;-.4067,-9.2381,0;-.8522,-9.7872,0;-2.0233,-3.3741,0;-1.0287,-3.2704,0;-.5104,-8.2435,0;-1.505,-8.3472,0;-.614,-7.2489,0;-1.6086,-7.3525,0;-.7177,-6.2543,0;-1.7123,-6.3579,0;-.8213,-5.2597,0;-1.816,-5.3633,0;-.925,-4.265,0;-.3635,-1.9443,0;-2.7105,-4.0158,0;
Duplicates	ChEBI182509_s0;ChEBI182651_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182509_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182509_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182509_s0.sdf