CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189399_s0_t0 (103636)

Formula C₁₃H₁₉NO₅

MW 269.3

InChIKey GFECIIOJYPXSGC-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.6

logP 0.642

PSA 106.86

MR 72.5551

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.14373

PM7_Total_Energy_ev -3516.36784

PM7_Electronic_Energy_ev -23088.60342

PM7_Dipole_Debye 1.66212

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.109

PM7_LUMO_Energy_ev -1.139

PM7_COSMO_Area_square_ang 298.95

PM7_COSMO_Volue_cubic_ang 317.45

PM7_Electron_Affinity_ev 1.139

PM7_Ionization_Energy_ev 9.109

PM7_Energy_Gap_ev 7.97

PM7_Global_Hardness_ev 3.985

PM7_Global_Softness_ev 0.25094102885821834

PM7_Chemical_Potential_ev -5.124

PM7_Electronigativity_ev 5.124

PM7_Back_Donation_Energy_ev -0.99625

PM7_Electrophilicity_ev 3.2942755332496865

OPENEYE_Name 3-[(3~{S},5~{S})-3,5-dihydroxyhexanoyl]-4-hydroxy-5-isopropylidene-pyrrol-2-one

SMILES C1(=C(C(=C(C)C)NC1=O)O)C(=O)CC(CC(C)O)O

Canonical_SMILES C[C@@H](C[C@@H](CC(=O)C1=C(O)C(=C(C)C)NC1=O)O)O

InChI 1/C13H19NO5/c1-6(2)11-12(18)10(13(19)14-11)9(17)5-8(16)4-7(3)15/h7-8,15-16,18H,4-5H2,1-3H3,(H,14,19)/f/h14H

InChI_3D 1S/C13H19NO5/c1-6(2)11-12(18)10(13(19)14-11)9(17)5-8(16)4-7(3)15/h7-8,15-16,18H,4-5H2,1-3H3,(H,14,19)/t7-,8-/m0/s1

AuxInfo 1/1/N:7,8,9,11,10,6,12,13,5,1,3,2,4,14,18,19,16,17,15/E:(1,2)/F:m/E:m/rA:38cCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;s1;d3;s6;s6;;s5;;s9s11;s10s11;s3s4;d4;d5;s2;s12;s13;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s13;s14;s17;s18;s19;/rC:;1.0015,0,0;1.3133,.9518,0;-.3065,.9518,0;-.5888,-.8082,0;2.2648,1.2595,0;2.4741,2.2373,0;3.007,.5893,0;1.4388,-5.3786,0;-.1833,-1.7223,0;.6278,-3.5505,0;1.0333,-4.4646,0;.2222,-2.6364,0;.5008,1.5426,0;-1.2577,1.2604,0;-1.5832,-.7024,0;1.5883,-.8097,0;.1192,-4.8701,0;1.1363,-2.2309,0;1.9851,2.342,0;2.963,2.1327,0;2.5787,2.7263,0;3.3421,.9604,0;2.6719,.2182,0;3.3781,.2542,0;1.8959,-5.1759,0;.9818,-5.5814,0;1.6416,-5.8357,0;.2737,-1.5196,0;-.6403,-1.9251,0;.1707,-3.7532,0;1.0848,-3.3477,0;1.4903,-4.2618,0;-.2348,-2.8392,0;.5,2.0426,0;2.0856,-.7581,0;.0663,-5.3673,0;1.1892,-1.7337,0;

Duplicates ChEBI189399_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189399_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189399_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189399_s0_t0.sdf

Formula	C₁₃H₁₉NO₅
MW	269.3
InChIKey	GFECIIOJYPXSGC-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.6
logP	0.642
PSA	106.86
MR	72.5551
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.14373
PM7_Total_Energy_ev	-3516.36784
PM7_Electronic_Energy_ev	-23088.60342
PM7_Dipole_Debye	1.66212
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.109
PM7_LUMO_Energy_ev	-1.139
PM7_COSMO_Area_square_ang	298.95
PM7_COSMO_Volue_cubic_ang	317.45
PM7_Electron_Affinity_ev	1.139
PM7_Ionization_Energy_ev	9.109
PM7_Energy_Gap_ev	7.97
PM7_Global_Hardness_ev	3.985
PM7_Global_Softness_ev	0.25094102885821834
PM7_Chemical_Potential_ev	-5.124
PM7_Electronigativity_ev	5.124
PM7_Back_Donation_Energy_ev	-0.99625
PM7_Electrophilicity_ev	3.2942755332496865
OPENEYE_Name	3-[(3~{S},5~{S})-3,5-dihydroxyhexanoyl]-4-hydroxy-5-isopropylidene-pyrrol-2-one
SMILES	C1(=C(C(=C(C)C)NC1=O)O)C(=O)CC(CC(C)O)O
Canonical_SMILES	C[C@@H](C[C@@H](CC(=O)C1=C(O)C(=C(C)C)NC1=O)O)O
InChI	1/C13H19NO5/c1-6(2)11-12(18)10(13(19)14-11)9(17)5-8(16)4-7(3)15/h7-8,15-16,18H,4-5H2,1-3H3,(H,14,19)/f/h14H
InChI_3D	1S/C13H19NO5/c1-6(2)11-12(18)10(13(19)14-11)9(17)5-8(16)4-7(3)15/h7-8,15-16,18H,4-5H2,1-3H3,(H,14,19)/t7-,8-/m0/s1
AuxInfo	1/1/N:7,8,9,11,10,6,12,13,5,1,3,2,4,14,18,19,16,17,15/E:(1,2)/F:m/E:m/rA:38cCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;s1;d3;s6;s6;;s5;;s9s11;s10s11;s3s4;d4;d5;s2;s12;s13;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s13;s14;s17;s18;s19;/rC:;1.0015,0,0;1.3133,.9518,0;-.3065,.9518,0;-.5888,-.8082,0;2.2648,1.2595,0;2.4741,2.2373,0;3.007,.5893,0;1.4388,-5.3786,0;-.1833,-1.7223,0;.6278,-3.5505,0;1.0333,-4.4646,0;.2222,-2.6364,0;.5008,1.5426,0;-1.2577,1.2604,0;-1.5832,-.7024,0;1.5883,-.8097,0;.1192,-4.8701,0;1.1363,-2.2309,0;1.9851,2.342,0;2.963,2.1327,0;2.5787,2.7263,0;3.3421,.9604,0;2.6719,.2182,0;3.3781,.2542,0;1.8959,-5.1759,0;.9818,-5.5814,0;1.6416,-5.8357,0;.2737,-1.5196,0;-.6403,-1.9251,0;.1707,-3.7532,0;1.0848,-3.3477,0;1.4903,-4.2618,0;-.2348,-2.8392,0;.5,2.0426,0;2.0856,-.7581,0;.0663,-5.3673,0;1.1892,-1.7337,0;
Duplicates	ChEBI189399_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189399_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189399_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189399_s0_t0.sdf