CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31326_s0 (9308)

Formula C₁₆H₂₉NO₅

MW 315.41

InChIKey CQONVBIGUJWUFE-FQFUPTBWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 50

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.89

logP 2.8965

PSA 92.7

MR 85.0845

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -281.22467

PM7_Total_Energy_ev -4021.99783

PM7_Electronic_Energy_ev -31574.6177

PM7_Dipole_Debye 3.24899

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.608

PM7_LUMO_Energy_ev 0.468

PM7_COSMO_Area_square_ang 349.03

PM7_COSMO_Volue_cubic_ang 433.86

PM7_Electron_Affinity_ev -0.468

PM7_Ionization_Energy_ev 9.608

PM7_Energy_Gap_ev 10.076

PM7_Global_Hardness_ev 5.038

PM7_Global_Softness_ev 0.19849146486701072

PM7_Chemical_Potential_ev -4.57

PM7_Electronigativity_ev 4.57

PM7_Back_Donation_Energy_ev -1.2595

PM7_Electrophilicity_ev 2.072737197300516

OPENEYE_Name 4-[(1~{S})-3-[[(2~{S})-2-ethylhexyl]amino]-1-methyl-3-oxo-propoxy]-4-oxo-butanoic acid

SMILES C(=O)(CC(C)OC(=O)CCC(=O)O)NCC(CC)CCCC

Canonical_SMILES CCCC[C@@H](CNC(=O)C[C@@H](OC(=O)CCC(=O)O)C)CC

InChI 1/C16H29NO5/c1-4-6-7-13(5-2)11-17-14(18)10-12(3)22-16(21)9-8-15(19)20/h12-13H,4-11H2,1-3H3,(H,17,18)(H,19,20)/f/h17,19H

InChI_3D 1S/C16H29NO5/c1-4-6-7-13(5-2)11-17-14(18)10-12(3)22-16(21)9-8-15(19)20/h12-13H,4-11H2,1-3H3,(H,17,18)(H,19,20)/t12-,13-/m0/s1

AuxInfo 1/1/N:4,5,6,10,11,12,13,8,9,7,14,16,15,1,2,3,17,18,19,21,20,22/E:(19,20)/F:4,5,6,10,11,12,13,8,9,7,14,16,15,1,2,3,17,18,21,19,20,22/rA:51cCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3s8;s4;s5;s10;s12;;s11s13s14;s6s7;s1s14;d1;d2;d3;s2;s3s16;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s21;/rC:;-5.3301,-.2321,0;-2.7321,-1.7321,0;3.9641,.5981,0;-1.2321,3.5981,0;-1.5,-2.5981,0;-.5,-.866,0;-4.4641,-.7321,0;-3.5981,-1.2321,0;3.0981,1.0981,0;-.366,3.0981,0;2.2321,1.5981,0;1.366,2.0981,0;0,1.7321,0;.5,2.5981,0;-1,-1.7321,0;-.5,.866,0;1,0,0;-5.3301,.7679,0;-2.7321,-2.7321,0;-6.1962,-.7321,0;-1.866,-1.2321,0;4.2141,1.0311,0;3.7141,.1651,0;4.3971,.3481,0;-1.4821,3.1651,0;-1.6651,3.8481,0;-.9821,4.0311,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.067,-1.116,0;-.933,-.616,0;-4.2141,-.299,0;-4.7141,-1.1651,0;-3.8481,-1.6651,0;-3.3481,-.799,0;2.8481,.6651,0;3.3481,1.5311,0;-.116,3.5311,0;-.616,2.6651,0;1.9821,1.1651,0;2.4821,2.0311,0;1.116,1.6651,0;1.616,2.5311,0;.433,1.4821,0;-.433,1.9821,0;.75,3.0311,0;-.567,-1.9821,0;-1,.866,0;-6.6292,-.4821,0;

Duplicates ChEBI31326_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31326_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31326_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31326_s0.sdf

Formula	C₁₆H₂₉NO₅
MW	315.41
InChIKey	CQONVBIGUJWUFE-FQFUPTBWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	50
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.89
logP	2.8965
PSA	92.7
MR	85.0845
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-281.22467
PM7_Total_Energy_ev	-4021.99783
PM7_Electronic_Energy_ev	-31574.6177
PM7_Dipole_Debye	3.24899
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.608
PM7_LUMO_Energy_ev	0.468
PM7_COSMO_Area_square_ang	349.03
PM7_COSMO_Volue_cubic_ang	433.86
PM7_Electron_Affinity_ev	-0.468
PM7_Ionization_Energy_ev	9.608
PM7_Energy_Gap_ev	10.076
PM7_Global_Hardness_ev	5.038
PM7_Global_Softness_ev	0.19849146486701072
PM7_Chemical_Potential_ev	-4.57
PM7_Electronigativity_ev	4.57
PM7_Back_Donation_Energy_ev	-1.2595
PM7_Electrophilicity_ev	2.072737197300516
OPENEYE_Name	4-[(1~{S})-3-[[(2~{S})-2-ethylhexyl]amino]-1-methyl-3-oxo-propoxy]-4-oxo-butanoic acid
SMILES	C(=O)(CC(C)OC(=O)CCC(=O)O)NCC(CC)CCCC
Canonical_SMILES	CCCC[C@@H](CNC(=O)C[C@@H](OC(=O)CCC(=O)O)C)CC
InChI	1/C16H29NO5/c1-4-6-7-13(5-2)11-17-14(18)10-12(3)22-16(21)9-8-15(19)20/h12-13H,4-11H2,1-3H3,(H,17,18)(H,19,20)/f/h17,19H
InChI_3D	1S/C16H29NO5/c1-4-6-7-13(5-2)11-17-14(18)10-12(3)22-16(21)9-8-15(19)20/h12-13H,4-11H2,1-3H3,(H,17,18)(H,19,20)/t12-,13-/m0/s1
AuxInfo	1/1/N:4,5,6,10,11,12,13,8,9,7,14,16,15,1,2,3,17,18,19,21,20,22/E:(19,20)/F:4,5,6,10,11,12,13,8,9,7,14,16,15,1,2,3,17,18,21,19,20,22/rA:51cCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3s8;s4;s5;s10;s12;;s11s13s14;s6s7;s1s14;d1;d2;d3;s2;s3s16;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s21;/rC:;-5.3301,-.2321,0;-2.7321,-1.7321,0;3.9641,.5981,0;-1.2321,3.5981,0;-1.5,-2.5981,0;-.5,-.866,0;-4.4641,-.7321,0;-3.5981,-1.2321,0;3.0981,1.0981,0;-.366,3.0981,0;2.2321,1.5981,0;1.366,2.0981,0;0,1.7321,0;.5,2.5981,0;-1,-1.7321,0;-.5,.866,0;1,0,0;-5.3301,.7679,0;-2.7321,-2.7321,0;-6.1962,-.7321,0;-1.866,-1.2321,0;4.2141,1.0311,0;3.7141,.1651,0;4.3971,.3481,0;-1.4821,3.1651,0;-1.6651,3.8481,0;-.9821,4.0311,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.067,-1.116,0;-.933,-.616,0;-4.2141,-.299,0;-4.7141,-1.1651,0;-3.8481,-1.6651,0;-3.3481,-.799,0;2.8481,.6651,0;3.3481,1.5311,0;-.116,3.5311,0;-.616,2.6651,0;1.9821,1.1651,0;2.4821,2.0311,0;1.116,1.6651,0;1.616,2.5311,0;.433,1.4821,0;-.433,1.9821,0;.75,3.0311,0;-.567,-1.9821,0;-1,.866,0;-6.6292,-.4821,0;
Duplicates	ChEBI31326_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31326_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31326_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31326_s0.sdf