CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181519_t0 (97042)

Formula C₁₁H₁₈N₂O₄

MW 242.27

InChIKey DMQLFAQJZUWLKV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.21

logP 0.4813

PSA 77.92

MR 63.9135

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.82459

PM7_Total_Energy_ev -3147.81454

PM7_Electronic_Energy_ev -19104.01026

PM7_Dipole_Debye 4.43275

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.627

PM7_LUMO_Energy_ev -0.062

PM7_COSMO_Area_square_ang 286.92

PM7_COSMO_Volue_cubic_ang 299.26

PM7_Electron_Affinity_ev 0.062

PM7_Ionization_Energy_ev 9.627

PM7_Energy_Gap_ev 9.565

PM7_Global_Hardness_ev 4.7825

PM7_Global_Softness_ev 0.20909566126502874

PM7_Chemical_Potential_ev -4.8445

PM7_Electronigativity_ev 4.8445

PM7_Back_Donation_Energy_ev -1.195625

PM7_Electrophilicity_ev 2.453651881860951

OPENEYE_Name ~{N}-[5-(2,5-dioxopyrrolidin-1-yl)pentyl]-~{N}-hydroxy-acetamide

SMILES C1(=O)CCC(=O)N1CCCCCN(C(=O)C)O

Canonical_SMILES ON(C(=O)C)CCCCCN1C(=O)CCC1=O

InChI 1/C11H18N2O4/c1-9(14)13(17)8-4-2-3-7-12-10(15)5-6-11(12)16/h17H,2-8H2,1H3

InChI_3D 1S/C11H18N2O4/c1-9(14)13(17)8-4-2-3-7-12-10(15)5-6-11(12)16/h17H,2-8H2,1H3

AuxInfo 1/0/N:6,7,8,9,4,5,10,11,3,1,2,12,13,16,14,15,17/E:(5,6)(10,11)(15,16)/rA:35nCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s3;;s7;s7;s8;s9;s1s2s10;s3s11;d1;d2;d3;s13;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s17;/rC:-.3065,.9518,0;1.3133,.9518,0;1.3569,8.0439,0;;1.0015,0,0;2.2237,7.5452,0;.4962,4.5426,0;.4977,3.5426,0;.4947,5.5426,0;.4993,2.5426,0;.4932,6.5426,0;.5008,1.5426,0;.4916,7.5426,0;-1.2577,1.2604,0;2.2648,1.2595,0;1.3554,9.0439,0;-.3752,8.0413,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;2.473,7.9786,0;1.9743,7.1118,0;2.6571,7.2959,0;-.0038,4.5418,0;.9962,4.5434,0;.9977,3.5434,0;-.0023,3.5418,0;-.0053,5.5418,0;.9947,5.5434,0;.9993,2.5434,0;-.0007,2.5418,0;-.0068,6.5418,0;.9932,6.5434,0;-.8078,7.7906,0;

Duplicates ChEBI181519_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181519_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181519_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181519_t0.sdf

Formula	C₁₁H₁₈N₂O₄
MW	242.27
InChIKey	DMQLFAQJZUWLKV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.21
logP	0.4813
PSA	77.92
MR	63.9135
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.82459
PM7_Total_Energy_ev	-3147.81454
PM7_Electronic_Energy_ev	-19104.01026
PM7_Dipole_Debye	4.43275
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.627
PM7_LUMO_Energy_ev	-0.062
PM7_COSMO_Area_square_ang	286.92
PM7_COSMO_Volue_cubic_ang	299.26
PM7_Electron_Affinity_ev	0.062
PM7_Ionization_Energy_ev	9.627
PM7_Energy_Gap_ev	9.565
PM7_Global_Hardness_ev	4.7825
PM7_Global_Softness_ev	0.20909566126502874
PM7_Chemical_Potential_ev	-4.8445
PM7_Electronigativity_ev	4.8445
PM7_Back_Donation_Energy_ev	-1.195625
PM7_Electrophilicity_ev	2.453651881860951
OPENEYE_Name	~{N}-[5-(2,5-dioxopyrrolidin-1-yl)pentyl]-~{N}-hydroxy-acetamide
SMILES	C1(=O)CCC(=O)N1CCCCCN(C(=O)C)O
Canonical_SMILES	ON(C(=O)C)CCCCCN1C(=O)CCC1=O
InChI	1/C11H18N2O4/c1-9(14)13(17)8-4-2-3-7-12-10(15)5-6-11(12)16/h17H,2-8H2,1H3
InChI_3D	1S/C11H18N2O4/c1-9(14)13(17)8-4-2-3-7-12-10(15)5-6-11(12)16/h17H,2-8H2,1H3
AuxInfo	1/0/N:6,7,8,9,4,5,10,11,3,1,2,12,13,16,14,15,17/E:(5,6)(10,11)(15,16)/rA:35nCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s3;;s7;s7;s8;s9;s1s2s10;s3s11;d1;d2;d3;s13;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s17;/rC:-.3065,.9518,0;1.3133,.9518,0;1.3569,8.0439,0;;1.0015,0,0;2.2237,7.5452,0;.4962,4.5426,0;.4977,3.5426,0;.4947,5.5426,0;.4993,2.5426,0;.4932,6.5426,0;.5008,1.5426,0;.4916,7.5426,0;-1.2577,1.2604,0;2.2648,1.2595,0;1.3554,9.0439,0;-.3752,8.0413,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;2.473,7.9786,0;1.9743,7.1118,0;2.6571,7.2959,0;-.0038,4.5418,0;.9962,4.5434,0;.9977,3.5434,0;-.0023,3.5418,0;-.0053,5.5418,0;.9947,5.5434,0;.9993,2.5434,0;-.0007,2.5418,0;-.0068,6.5418,0;.9932,6.5434,0;-.8078,7.7906,0;
Duplicates	ChEBI181519_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181519_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181519_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181519_t0.sdf