CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193507_s0 (106838)

Formula C₁₁H₁₉NO₄

MW 229.28

InChIKey HKTRVVRDLKOZKT-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 8

Unbranched_Chain 4

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 0.98

logP 0.7502

PSA 75.63

MR 58.3255

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.74163

PM7_Total_Energy_ev -2976.15214

PM7_Electronic_Energy_ev -18401.06358

PM7_Dipole_Debye 3.42516

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.002

PM7_LUMO_Energy_ev 0.591

PM7_COSMO_Area_square_ang 272.36

PM7_COSMO_Volue_cubic_ang 285.11

PM7_Electron_Affinity_ev -0.591

PM7_Ionization_Energy_ev 10.002

PM7_Energy_Gap_ev 10.593

PM7_Global_Hardness_ev 5.2965

PM7_Global_Softness_ev 0.18880392712168412

PM7_Chemical_Potential_ev -4.7055

PM7_Electronigativity_ev 4.7055

PM7_Back_Donation_Energy_ev -1.324125

PM7_Electrophilicity_ev 2.0902228122344946

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

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

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

InChI 1/C11H19NO4/c1-2-3-4-8(13)7-10(14)12-9-5-6-16-11(9)15/h8-9,13H,2-7H2,1H3,(H,12,14)/f/h12H

InChI_3D 1S/C11H19NO4/c1-2-3-4-8(13)7-10(14)12-9-5-6-16-11(9)15/h8-9,13H,2-7H2,1H3,(H,12,14)/t8-,9-/m0/s1

AuxInfo 1/1/N:6,8,9,10,3,4,7,11,5,2,1,12,16,14,13,15/F:m/rA:35cCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;;s2;s6;s8;s9;s7s10;s2s5;d1;d2;s1s4;s11;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s16;/rC:-1.308,.9518,0;-1.6296,-2.3277,0;;.3118,.9518,0;-1.0015,0,0;-1.0077,-8.2953,0;-1.526,-3.3223,0;-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;-1.505,-8.3472,0;-.5104,-8.2435,0;-.9558,-8.7926,0;-2.0233,-3.3741,0;-1.0287,-3.2704,0;-.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 ChEBI193507_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193507_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193507_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193507_s0.sdf

Formula	C₁₁H₁₉NO₄
MW	229.28
InChIKey	HKTRVVRDLKOZKT-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	8
Unbranched_Chain	4
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	0.98
logP	0.7502
PSA	75.63
MR	58.3255
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.74163
PM7_Total_Energy_ev	-2976.15214
PM7_Electronic_Energy_ev	-18401.06358
PM7_Dipole_Debye	3.42516
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.002
PM7_LUMO_Energy_ev	0.591
PM7_COSMO_Area_square_ang	272.36
PM7_COSMO_Volue_cubic_ang	285.11
PM7_Electron_Affinity_ev	-0.591
PM7_Ionization_Energy_ev	10.002
PM7_Energy_Gap_ev	10.593
PM7_Global_Hardness_ev	5.2965
PM7_Global_Softness_ev	0.18880392712168412
PM7_Chemical_Potential_ev	-4.7055
PM7_Electronigativity_ev	4.7055
PM7_Back_Donation_Energy_ev	-1.324125
PM7_Electrophilicity_ev	2.0902228122344946
OPENEYE_Name	(3~{S})-3-hydroxy-~{N}-[(3~{S})-2-oxotetrahydrofuran-3-yl]heptanamide
SMILES	C1(=O)C(CCO1)NC(=O)CC(CCCC)O
Canonical_SMILES	CCCC[C@@H](CC(=O)N[C@H]1CCOC1=O)O
InChI	1/C11H19NO4/c1-2-3-4-8(13)7-10(14)12-9-5-6-16-11(9)15/h8-9,13H,2-7H2,1H3,(H,12,14)/f/h12H
InChI_3D	1S/C11H19NO4/c1-2-3-4-8(13)7-10(14)12-9-5-6-16-11(9)15/h8-9,13H,2-7H2,1H3,(H,12,14)/t8-,9-/m0/s1
AuxInfo	1/1/N:6,8,9,10,3,4,7,11,5,2,1,12,16,14,13,15/F:m/rA:35cCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;;s2;s6;s8;s9;s7s10;s2s5;d1;d2;s1s4;s11;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s16;/rC:-1.308,.9518,0;-1.6296,-2.3277,0;;.3118,.9518,0;-1.0015,0,0;-1.0077,-8.2953,0;-1.526,-3.3223,0;-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;-1.505,-8.3472,0;-.5104,-8.2435,0;-.9558,-8.7926,0;-2.0233,-3.3741,0;-1.0287,-3.2704,0;-.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	ChEBI193507_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193507_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193507_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193507_s0.sdf