CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182731_s0 (97722)

Formula C₁₄H₂₅NO₄

MW 271.36

InChIKey DOICJCCMIBBSOO-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 44

Rotat_Bonds 11

Unbranched_Chain 7

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 2.47

logP 1.9205

PSA 75.63

MR 72.7465

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -206.79321

PM7_Total_Energy_ev -3425.98339

PM7_Electronic_Energy_ev -22577.88577

PM7_Dipole_Debye 2.81807

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.443

PM7_LUMO_Energy_ev 0.268

PM7_COSMO_Area_square_ang 334.76

PM7_COSMO_Volue_cubic_ang 350.32

PM7_Electron_Affinity_ev -0.268

PM7_Ionization_Energy_ev 10.443

PM7_Energy_Gap_ev 10.711

PM7_Global_Hardness_ev 5.3555

PM7_Global_Softness_ev 0.18672392867145926

PM7_Chemical_Potential_ev -5.0875

PM7_Electronigativity_ev 5.0875

PM7_Back_Donation_Energy_ev -1.338875

PM7_Electrophilicity_ev 2.4164556297264492

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

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

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

InChI 1/C14H25NO4/c1-2-3-4-5-6-7-11(16)10-13(17)15-12-8-9-19-14(12)18/h11-12,16H,2-10H2,1H3,(H,15,17)/f/h15H

InChI_3D 1S/C14H25NO4/c1-2-3-4-5-6-7-11(16)10-13(17)15-12-8-9-19-14(12)18/h11-12,16H,2-10H2,1H3,(H,15,17)/t11-,12-/m0/s1

AuxInfo 1/1/N:6,8,9,10,11,12,13,3,4,7,14,5,2,1,15,19,17,16,18/F:m/rA:44cCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;;s2;s6;s8;s9;s10;s11;s12;s7s13;s2s5;d1;d2;s1s4;s14;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s19;/rC:-1.308,.9518,0;-1.6296,-2.3277,0;;.3118,.9518,0;-1.0015,0,0;-.6967,-11.2792,0;-1.526,-3.3223,0;-.8004,-10.2846,0;-.904,-9.2899,0;-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;-1.194,-11.331,0;-.1994,-11.2273,0;-.6449,-11.7765,0;-2.0233,-3.3741,0;-1.0287,-3.2704,0;-.3031,-10.2327,0;-1.2977,-10.3364,0;-.4067,-9.2381,0;-1.4013,-9.3418,0;-.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 ChEBI182731_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182731_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182731_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182731_s0.sdf

Formula	C₁₄H₂₅NO₄
MW	271.36
InChIKey	DOICJCCMIBBSOO-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	44
Rotat_Bonds	11
Unbranched_Chain	7
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	2.47
logP	1.9205
PSA	75.63
MR	72.7465
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-206.79321
PM7_Total_Energy_ev	-3425.98339
PM7_Electronic_Energy_ev	-22577.88577
PM7_Dipole_Debye	2.81807
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.443
PM7_LUMO_Energy_ev	0.268
PM7_COSMO_Area_square_ang	334.76
PM7_COSMO_Volue_cubic_ang	350.32
PM7_Electron_Affinity_ev	-0.268
PM7_Ionization_Energy_ev	10.443
PM7_Energy_Gap_ev	10.711
PM7_Global_Hardness_ev	5.3555
PM7_Global_Softness_ev	0.18672392867145926
PM7_Chemical_Potential_ev	-5.0875
PM7_Electronigativity_ev	5.0875
PM7_Back_Donation_Energy_ev	-1.338875
PM7_Electrophilicity_ev	2.4164556297264492
OPENEYE_Name	(3~{S})-3-hydroxy-~{N}-[(3~{S})-2-oxotetrahydrofuran-3-yl]decanamide
SMILES	C1(=O)C(CCO1)NC(=O)CC(CCCCCCC)O
Canonical_SMILES	CCCCCCC[C@@H](CC(=O)N[C@H]1CCOC1=O)O
InChI	1/C14H25NO4/c1-2-3-4-5-6-7-11(16)10-13(17)15-12-8-9-19-14(12)18/h11-12,16H,2-10H2,1H3,(H,15,17)/f/h15H
InChI_3D	1S/C14H25NO4/c1-2-3-4-5-6-7-11(16)10-13(17)15-12-8-9-19-14(12)18/h11-12,16H,2-10H2,1H3,(H,15,17)/t11-,12-/m0/s1
AuxInfo	1/1/N:6,8,9,10,11,12,13,3,4,7,14,5,2,1,15,19,17,16,18/F:m/rA:44cCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;;s2;s6;s8;s9;s10;s11;s12;s7s13;s2s5;d1;d2;s1s4;s14;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s19;/rC:-1.308,.9518,0;-1.6296,-2.3277,0;;.3118,.9518,0;-1.0015,0,0;-.6967,-11.2792,0;-1.526,-3.3223,0;-.8004,-10.2846,0;-.904,-9.2899,0;-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;-1.194,-11.331,0;-.1994,-11.2273,0;-.6449,-11.7765,0;-2.0233,-3.3741,0;-1.0287,-3.2704,0;-.3031,-10.2327,0;-1.2977,-10.3364,0;-.4067,-9.2381,0;-1.4013,-9.3418,0;-.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	ChEBI182731_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182731_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182731_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182731_s0.sdf