CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181519_t1 (97043)

Formula C₁₁H₁₈N₂O₄

MW 242.27

InChIKey RXRJBJWIJDCJEK-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 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.46

logP 1.3073

PSA 85.93

MR 62.4075

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.58627

PM7_Total_Energy_ev -3146.18358

PM7_Electronic_Energy_ev -19205.76379

PM7_Dipole_Debye 6.93213

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.123

PM7_LUMO_Energy_ev 0.126

PM7_COSMO_Area_square_ang 284.28

PM7_COSMO_Volue_cubic_ang 298.62

PM7_Electron_Affinity_ev -0.126

PM7_Ionization_Energy_ev 8.123

PM7_Energy_Gap_ev 8.249

PM7_Global_Hardness_ev 4.1245

PM7_Global_Softness_ev 0.24245363074312037

PM7_Chemical_Potential_ev -3.9985

PM7_Electronigativity_ev 3.9985

PM7_Back_Donation_Energy_ev -1.031125

PM7_Electrophilicity_ev 1.9381745969208388

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

SMILES c1(ccc(n1CCCCCN(C(=O)C)O)O)O

Canonical_SMILES ON(C(=O)C)CCCCCn1c(O)ccc1O

InChI 1/C11H18N2O4/c1-9(14)13(17)8-4-2-3-7-12-10(15)5-6-11(12)16/h5-6,15-17H,2-4,7-8H2,1H3

InChI_3D 1S/C11H18N2O4/c1-9(14)13(17)8-4-2-3-7-12-10(15)5-6-11(12)16/h5-6,15-17H,2-4,7-8H2,1H3

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:;;d1;d2s4;s3;;s7;s7;s8;s9;s1s2s10;s3s11;s1;s2;d3;s13;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;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;-.2944,-.4041,0;1.2949,-.4049,0;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;-1.6291,.9257,0;2.3694,1.7484,0;-.8078,7.7906,0;

Duplicates ChEBI181519_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181519_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181519_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181519_t1.sdf

Formula	C₁₁H₁₈N₂O₄
MW	242.27
InChIKey	RXRJBJWIJDCJEK-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	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.46
logP	1.3073
PSA	85.93
MR	62.4075
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.58627
PM7_Total_Energy_ev	-3146.18358
PM7_Electronic_Energy_ev	-19205.76379
PM7_Dipole_Debye	6.93213
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.123
PM7_LUMO_Energy_ev	0.126
PM7_COSMO_Area_square_ang	284.28
PM7_COSMO_Volue_cubic_ang	298.62
PM7_Electron_Affinity_ev	-0.126
PM7_Ionization_Energy_ev	8.123
PM7_Energy_Gap_ev	8.249
PM7_Global_Hardness_ev	4.1245
PM7_Global_Softness_ev	0.24245363074312037
PM7_Chemical_Potential_ev	-3.9985
PM7_Electronigativity_ev	3.9985
PM7_Back_Donation_Energy_ev	-1.031125
PM7_Electrophilicity_ev	1.9381745969208388
OPENEYE_Name	~{N}-[5-(2,5-dihydroxypyrrol-1-yl)pentyl]-~{N}-hydroxy-acetamide
SMILES	c1(ccc(n1CCCCCN(C(=O)C)O)O)O
Canonical_SMILES	ON(C(=O)C)CCCCCn1c(O)ccc1O
InChI	1/C11H18N2O4/c1-9(14)13(17)8-4-2-3-7-12-10(15)5-6-11(12)16/h5-6,15-17H,2-4,7-8H2,1H3
InChI_3D	1S/C11H18N2O4/c1-9(14)13(17)8-4-2-3-7-12-10(15)5-6-11(12)16/h5-6,15-17H,2-4,7-8H2,1H3
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:;;d1;d2s4;s3;;s7;s7;s8;s9;s1s2s10;s3s11;s1;s2;d3;s13;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;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;-.2944,-.4041,0;1.2949,-.4049,0;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;-1.6291,.9257,0;2.3694,1.7484,0;-.8078,7.7906,0;
Duplicates	ChEBI181519_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181519_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181519_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181519_t1.sdf