CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183467_s0 (98278)

Formula C₁₅H₁₇NO₅

MW 291.3

InChIKey IZSWILLJDXDGDJ-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.34

logP 1.4908

PSA 95.86

MR 76.2148

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.45674

PM7_Total_Energy_ev -3734.43872

PM7_Electronic_Energy_ev -24478.04872

PM7_Dipole_Debye 4.08797

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.055

PM7_LUMO_Energy_ev -0.54

PM7_COSMO_Area_square_ang 321.32

PM7_COSMO_Volue_cubic_ang 344.89

PM7_Electron_Affinity_ev 0.54

PM7_Ionization_Energy_ev 9.055

PM7_Energy_Gap_ev 8.515

PM7_Global_Hardness_ev 4.2575

PM7_Global_Softness_ev 0.2348796241926013

PM7_Chemical_Potential_ev -4.7975

PM7_Electronigativity_ev 4.7975

PM7_Back_Donation_Energy_ev -1.064375

PM7_Electrophilicity_ev 2.702995449207281

OPENEYE_Name 4-[[(2~{R},3~{S})-2-[(~{E},3~{S})-3-hydroxybut-1-enyl]-5-oxo-tetrahydrofuran-3-yl]amino]benzoic acid

SMILES c1cc(ccc1C(=O)O)NC2CC(=O)OC2C=CC(C)O

Canonical_SMILES O=C1O[C@@H]([C@H](C1)Nc1ccc(cc1)C(=O)O)/C=C/[C@@H](O)C

InChI 1/C15H17NO5/c1-9(17)2-7-13-12(8-14(18)21-13)16-11-5-3-10(4-6-11)15(19)20/h2-7,9,12-13,16-17H,8H2,1H3,(H,19,20)/f/h19H

InChI_3D 1S/C15H17NO5/c1-9(17)2-7-13-12(8-14(18)21-13)16-11-5-3-10(4-6-11)15(19)20/h2-7,9,12-13,16-17H,8H2,1H3,(H,19,20)/b7-2+/t9-,12-,13+/m0/s1

AuxInfo 1/1/N:14,9,1,2,3,4,8,11,15,5,6,13,12,7,10,16,21,17,18,20,19/E:(3,4)(5,6)(19,20)/F:14,9,1,2,3,4,8,11,15,5,6,13,12,7,10,16,21,17,20,18,19/E:(3,4)(5,6)/rA:38cCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;w8;s5;s7;s8;s11s12;;s9s14;s6s13;d7;d10;s7s12;s10;s15;s1;s2;s3;s4;s8;s9;s11;s11;s12;s13;s14;s14;s14;s15;s16;s20;s21;/rC:2.6599,-3.0245,0;4.3108,-2.491,0;2.3508,-2.068,0;4.0017,-1.5345,0;3.6383,-3.2312,0;3.0202,-1.3182,0;-.3065,.9518,0;1.8142,1.8173,0;2.8142,1.8162,0;3.9458,-4.1827,0;;1.3133,.9518,0;1.0015,0,0;3.8161,3.5472,0;3.3151,2.6817,0;2.7127,-.3666,0;-1.2577,1.2604,0;3.2755,-4.9248,0;.5008,1.5426,0;4.9236,-4.3922,0;4.1806,2.1808,0;2.3253,-3.396,0;4.7996,-2.5965,0;1.8616,-1.9647,0;4.338,-1.1645,0;1.5647,2.2506,0;3.0638,1.3829,0;.0518,-.4973,0;-.4893,-.1031,0;1.7697,.7476,0;.9488,-.4972,0;4.2488,3.2968,0;3.3833,3.7977,0;4.0665,3.98,0;2.8824,2.9322,0;3.0478,.0044,0;5.0774,-4.868,0;4.1801,1.6808,0;

Duplicates ChEBI183467_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183467_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183467_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183467_s0.sdf

Formula	C₁₅H₁₇NO₅
MW	291.3
InChIKey	IZSWILLJDXDGDJ-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.34
logP	1.4908
PSA	95.86
MR	76.2148
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.45674
PM7_Total_Energy_ev	-3734.43872
PM7_Electronic_Energy_ev	-24478.04872
PM7_Dipole_Debye	4.08797
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.055
PM7_LUMO_Energy_ev	-0.54
PM7_COSMO_Area_square_ang	321.32
PM7_COSMO_Volue_cubic_ang	344.89
PM7_Electron_Affinity_ev	0.54
PM7_Ionization_Energy_ev	9.055
PM7_Energy_Gap_ev	8.515
PM7_Global_Hardness_ev	4.2575
PM7_Global_Softness_ev	0.2348796241926013
PM7_Chemical_Potential_ev	-4.7975
PM7_Electronigativity_ev	4.7975
PM7_Back_Donation_Energy_ev	-1.064375
PM7_Electrophilicity_ev	2.702995449207281
OPENEYE_Name	4-[[(2~{R},3~{S})-2-[(~{E},3~{S})-3-hydroxybut-1-enyl]-5-oxo-tetrahydrofuran-3-yl]amino]benzoic acid
SMILES	c1cc(ccc1C(=O)O)NC2CC(=O)OC2C=CC(C)O
Canonical_SMILES	O=C1O[C@@H]([C@H](C1)Nc1ccc(cc1)C(=O)O)/C=C/[C@@H](O)C
InChI	1/C15H17NO5/c1-9(17)2-7-13-12(8-14(18)21-13)16-11-5-3-10(4-6-11)15(19)20/h2-7,9,12-13,16-17H,8H2,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C15H17NO5/c1-9(17)2-7-13-12(8-14(18)21-13)16-11-5-3-10(4-6-11)15(19)20/h2-7,9,12-13,16-17H,8H2,1H3,(H,19,20)/b7-2+/t9-,12-,13+/m0/s1
AuxInfo	1/1/N:14,9,1,2,3,4,8,11,15,5,6,13,12,7,10,16,21,17,18,20,19/E:(3,4)(5,6)(19,20)/F:14,9,1,2,3,4,8,11,15,5,6,13,12,7,10,16,21,17,20,18,19/E:(3,4)(5,6)/rA:38cCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;w8;s5;s7;s8;s11s12;;s9s14;s6s13;d7;d10;s7s12;s10;s15;s1;s2;s3;s4;s8;s9;s11;s11;s12;s13;s14;s14;s14;s15;s16;s20;s21;/rC:2.6599,-3.0245,0;4.3108,-2.491,0;2.3508,-2.068,0;4.0017,-1.5345,0;3.6383,-3.2312,0;3.0202,-1.3182,0;-.3065,.9518,0;1.8142,1.8173,0;2.8142,1.8162,0;3.9458,-4.1827,0;;1.3133,.9518,0;1.0015,0,0;3.8161,3.5472,0;3.3151,2.6817,0;2.7127,-.3666,0;-1.2577,1.2604,0;3.2755,-4.9248,0;.5008,1.5426,0;4.9236,-4.3922,0;4.1806,2.1808,0;2.3253,-3.396,0;4.7996,-2.5965,0;1.8616,-1.9647,0;4.338,-1.1645,0;1.5647,2.2506,0;3.0638,1.3829,0;.0518,-.4973,0;-.4893,-.1031,0;1.7697,.7476,0;.9488,-.4972,0;4.2488,3.2968,0;3.3833,3.7977,0;4.0665,3.98,0;2.8824,2.9322,0;3.0478,.0044,0;5.0774,-4.868,0;4.1801,1.6808,0;
Duplicates	ChEBI183467_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183467_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183467_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183467_s0.sdf