CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2592 (681)

Formula C₁₅H₁₆O₇

MW 308.29

InChIKey UEOKCUGZTJHPBW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.34

logP -0.1068

PSA 91.29

MR 70.7548

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -247.24346

PM7_Total_Energy_ev -4124.74103

PM7_Electronic_Energy_ev -29821.87368

PM7_Dipole_Debye 2.32639

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.488

PM7_LUMO_Energy_ev -0.34

PM7_COSMO_Area_square_ang 292.71

PM7_COSMO_Volue_cubic_ang 334.36

PM7_Electron_Affinity_ev 0.34

PM7_Ionization_Energy_ev 10.488

PM7_Energy_Gap_ev 10.148

PM7_Global_Hardness_ev 5.074

PM7_Global_Softness_ev 0.1970831690973591

PM7_Chemical_Potential_ev -5.414

PM7_Electronigativity_ev 5.414

PM7_Back_Donation_Energy_ev -1.2685

PM7_Electrophilicity_ev 2.8883914071738275

OPENEYE_Name methyl (1~{S},4~{S},5~{S},6~{S},8~{S},10~{S},11~{E},14~{S})-11-ethylidene-6-hydroxy-12-oxo-7,9,13-trioxatetracyclo[6.5.1.0^{1,10}.0^{4,14}]tetradec-2-ene-5-carboxylate

SMILES C1=CC23C(C(=CC)C(=O)O2)OC4C3C1C(C(O4)O)C(=O)OC

Canonical_SMILES COC(=O)[C@@H]1[C@@H](O)O[C@H]2[C@H]3[C@@H]1C=C[C@@]13OC(=O)/C(=C/C)/[C@@H]1O2

InChI 1/C15H16O7/c1-3-6-10-15(22-11(6)16)5-4-7-8(12(17)19-2)13(18)21-14(20-10)9(7)15/h3-5,7-10,13-14,18H,1-2H3

InChI_3D 1S/C15H16O7/c1-3-6-10-15(22-11(6)16)5-4-7-8(12(17)19-2)13(18)21-14(20-10)9(7)15/h3-5,7-10,13-14,18H,1-2H3/b6-3+/t7-,8-,9-,10+,13+,14+,15+/m1/s1

AuxInfo 1/0/N:14,15,5,1,2,3,7,9,10,8,4,6,12,11,13,16,17,21,22,19,20,18/rA:38cCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;s3;w3;;s1;s3;s6s7;s7;s10;s9;s2s8s10;s5;;d4;d6;s4s13;s8s11;s11s12;s12;s6s15;s1;s2;s5;s7;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s21;/rC:-2.6273,.5154,0;-3.4913,-1.0001,0;-3.4836,-3.0034,0;-4.3552,-2.4979,0;-3.4822,-4.0034,0;-1.9752,1.865,0;-1.7443,.0184,0;-2.6176,-2.4979,0;-.8657,.5116,0;-1.7497,-.9844,0;-.8839,-1.4959,0;;-2.6176,-1.4923,0;-2.6155,-4.5022,0;-2.2564,3.574,0;-5.2217,-2.997,0;-2.9619,1.7026,0;-4.3552,-1.4923,0;-.8818,-2.4979,0;-.0129,-1.0047,0;.6167,1.6377,0;-1.6224,2.8007,0;-2.7607,.9973,0;-3.9732,-1.1334,0;-3.9149,-4.254,0;-1.3135,-.2354,0;-2.487,-2.9806,0;-.5402,.8911,0;-2.1828,-.7345,0;-1.3179,-1.7442,0;.4913,-.0927,0;-2.3661,-4.0688,0;-2.1821,-4.7516,0;-2.8649,-4.9355,0;-1.8697,3.891,0;-2.6431,3.257,0;-2.5734,3.9607,0;1.11,1.7191,0;

Duplicates ChEBI2592

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2592.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2592.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2592.sdf

Formula	C₁₅H₁₆O₇
MW	308.29
InChIKey	UEOKCUGZTJHPBW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.34
logP	-0.1068
PSA	91.29
MR	70.7548
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-247.24346
PM7_Total_Energy_ev	-4124.74103
PM7_Electronic_Energy_ev	-29821.87368
PM7_Dipole_Debye	2.32639
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.488
PM7_LUMO_Energy_ev	-0.34
PM7_COSMO_Area_square_ang	292.71
PM7_COSMO_Volue_cubic_ang	334.36
PM7_Electron_Affinity_ev	0.34
PM7_Ionization_Energy_ev	10.488
PM7_Energy_Gap_ev	10.148
PM7_Global_Hardness_ev	5.074
PM7_Global_Softness_ev	0.1970831690973591
PM7_Chemical_Potential_ev	-5.414
PM7_Electronigativity_ev	5.414
PM7_Back_Donation_Energy_ev	-1.2685
PM7_Electrophilicity_ev	2.8883914071738275
OPENEYE_Name	methyl (1~{S},4~{S},5~{S},6~{S},8~{S},10~{S},11~{E},14~{S})-11-ethylidene-6-hydroxy-12-oxo-7,9,13-trioxatetracyclo[6.5.1.0^{1,10}.0^{4,14}]tetradec-2-ene-5-carboxylate
SMILES	C1=CC23C(C(=CC)C(=O)O2)OC4C3C1C(C(O4)O)C(=O)OC
Canonical_SMILES	COC(=O)[C@@H]1[C@@H](O)O[C@H]2[C@H]3[C@@H]1C=C[C@@]13OC(=O)/C(=C/C)/[C@@H]1O2
InChI	1/C15H16O7/c1-3-6-10-15(22-11(6)16)5-4-7-8(12(17)19-2)13(18)21-14(20-10)9(7)15/h3-5,7-10,13-14,18H,1-2H3
InChI_3D	1S/C15H16O7/c1-3-6-10-15(22-11(6)16)5-4-7-8(12(17)19-2)13(18)21-14(20-10)9(7)15/h3-5,7-10,13-14,18H,1-2H3/b6-3+/t7-,8-,9-,10+,13+,14+,15+/m1/s1
AuxInfo	1/0/N:14,15,5,1,2,3,7,9,10,8,4,6,12,11,13,16,17,21,22,19,20,18/rA:38cCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;s3;w3;;s1;s3;s6s7;s7;s10;s9;s2s8s10;s5;;d4;d6;s4s13;s8s11;s11s12;s12;s6s15;s1;s2;s5;s7;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s21;/rC:-2.6273,.5154,0;-3.4913,-1.0001,0;-3.4836,-3.0034,0;-4.3552,-2.4979,0;-3.4822,-4.0034,0;-1.9752,1.865,0;-1.7443,.0184,0;-2.6176,-2.4979,0;-.8657,.5116,0;-1.7497,-.9844,0;-.8839,-1.4959,0;;-2.6176,-1.4923,0;-2.6155,-4.5022,0;-2.2564,3.574,0;-5.2217,-2.997,0;-2.9619,1.7026,0;-4.3552,-1.4923,0;-.8818,-2.4979,0;-.0129,-1.0047,0;.6167,1.6377,0;-1.6224,2.8007,0;-2.7607,.9973,0;-3.9732,-1.1334,0;-3.9149,-4.254,0;-1.3135,-.2354,0;-2.487,-2.9806,0;-.5402,.8911,0;-2.1828,-.7345,0;-1.3179,-1.7442,0;.4913,-.0927,0;-2.3661,-4.0688,0;-2.1821,-4.7516,0;-2.8649,-4.9355,0;-1.8697,3.891,0;-2.6431,3.257,0;-2.5734,3.9607,0;1.11,1.7191,0;
Duplicates	ChEBI2592
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2592.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2592.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2592.sdf