CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9963 (4570)

Formula C₁₅H₁₆O₅

MW 276.29

InChIKey IFYQXAXVZGMFNW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.1

logP 0.7504

PSA 72.83

MR 69.9268

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.29877

PM7_Total_Energy_ev -3532.91791

PM7_Electronic_Energy_ev -25197.57539

PM7_Dipole_Debye 6.80458

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.523

PM7_LUMO_Energy_ev -0.368

PM7_COSMO_Area_square_ang 272.36

PM7_COSMO_Volue_cubic_ang 322.88

PM7_Electron_Affinity_ev 0.368

PM7_Ionization_Energy_ev 10.523

PM7_Energy_Gap_ev 10.155

PM7_Global_Hardness_ev 5.0775

PM7_Global_Softness_ev 0.19694731659281142

PM7_Chemical_Potential_ev -5.4455

PM7_Electronigativity_ev 5.4455

PM7_Back_Donation_Energy_ev -1.269375

PM7_Electrophilicity_ev 2.9200856967011326

OPENEYE_Name (3~{a}~{R},4~{S},5~{a}~{R},9~{a}~{R},9~{b}~{R})-4-hydroxy-3,9-dimethylene-5~{a}-vinyl-3~{a},4,5,6,9~{a},9~{b}-hexahydrofuro[2,3-f]isochromene-2,8-dione

SMILES C1(=C)C(=O)OCC2(C1C3C(C(=C)C(=O)O3)C(C2)O)C=C

Canonical_SMILES C=C[C@]12COC(=O)C(=C)[C@@H]2[C@@H]2[C@@H]([C@H](C1)O)C(=C)C(=O)O2

InChI 1/C15H16O5/c1-4-15-5-9(16)10-7(2)14(18)20-12(10)11(15)8(3)13(17)19-6-15/h4,9-12,16H,1-3,5-6H2

InChI_3D 1S/C15H16O5/c1-4-15-5-9(16)10-7(2)14(18)20-12(10)11(15)8(3)13(17)19-6-15/h4,9-12,16H,1-3,5-6H2/t9-,10+,11+,12-,15+/m0/s1

AuxInfo 1/0/N:7,6,5,8,9,10,2,1,14,11,12,13,3,4,15,20,16,17,18,19/rA:36cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:;s1;s2;d1;d2;;d7;;;s2;s1;s11s12;s9s11;s8s9s10s12;d3;d4;s3s10;s4s13;s14;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s12;s13;s14;s20;/rC:.8679,1.5134,0;4.224,1.6775,0;0,1.0056,0;3.817,2.5999,0;.8679,3.2634,0;5.2015,1.4663,0;2.6007,-2.251,0;1.7352,-1.75,0;2.6038,-.4989,0;.8679,-.4978,0;3.4726,1.0054,0;1.7358,1.0056,0;2.6012,1.5124,0;3.4748,.0022,0;1.7371,0,0;-.8675,1.5031,0;4.3198,3.4643,0;;2.814,2.4976,0;4.4594,.1768,0;.4349,3.5134,0;1.3009,3.5134,0;5.5372,1.8368,0;5.3544,.9903,0;2.6001,-2.751,0;3.0339,-2.0014,0;1.3019,-1.9995,0;2.925,-.8821,0;2.2825,-.882,0;1.1888,-.8813,0;.5468,-.8811,0;3.0394,.7556,0;1.3022,.7566,0;2.1963,1.8057,0;3.6457,-.4677,0;4.7812,-.2059,0;

Duplicates ChEBI9963

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9963.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9963.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9963.sdf

Formula	C₁₅H₁₆O₅
MW	276.29
InChIKey	IFYQXAXVZGMFNW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.1
logP	0.7504
PSA	72.83
MR	69.9268
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.29877
PM7_Total_Energy_ev	-3532.91791
PM7_Electronic_Energy_ev	-25197.57539
PM7_Dipole_Debye	6.80458
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.523
PM7_LUMO_Energy_ev	-0.368
PM7_COSMO_Area_square_ang	272.36
PM7_COSMO_Volue_cubic_ang	322.88
PM7_Electron_Affinity_ev	0.368
PM7_Ionization_Energy_ev	10.523
PM7_Energy_Gap_ev	10.155
PM7_Global_Hardness_ev	5.0775
PM7_Global_Softness_ev	0.19694731659281142
PM7_Chemical_Potential_ev	-5.4455
PM7_Electronigativity_ev	5.4455
PM7_Back_Donation_Energy_ev	-1.269375
PM7_Electrophilicity_ev	2.9200856967011326
OPENEYE_Name	(3~{a}~{R},4~{S},5~{a}~{R},9~{a}~{R},9~{b}~{R})-4-hydroxy-3,9-dimethylene-5~{a}-vinyl-3~{a},4,5,6,9~{a},9~{b}-hexahydrofuro[2,3-f]isochromene-2,8-dione
SMILES	C1(=C)C(=O)OCC2(C1C3C(C(=C)C(=O)O3)C(C2)O)C=C
Canonical_SMILES	C=C[C@]12COC(=O)C(=C)[C@@H]2[C@@H]2[C@@H]([C@H](C1)O)C(=C)C(=O)O2
InChI	1/C15H16O5/c1-4-15-5-9(16)10-7(2)14(18)20-12(10)11(15)8(3)13(17)19-6-15/h4,9-12,16H,1-3,5-6H2
InChI_3D	1S/C15H16O5/c1-4-15-5-9(16)10-7(2)14(18)20-12(10)11(15)8(3)13(17)19-6-15/h4,9-12,16H,1-3,5-6H2/t9-,10+,11+,12-,15+/m0/s1
AuxInfo	1/0/N:7,6,5,8,9,10,2,1,14,11,12,13,3,4,15,20,16,17,18,19/rA:36cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:;s1;s2;d1;d2;;d7;;;s2;s1;s11s12;s9s11;s8s9s10s12;d3;d4;s3s10;s4s13;s14;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s12;s13;s14;s20;/rC:.8679,1.5134,0;4.224,1.6775,0;0,1.0056,0;3.817,2.5999,0;.8679,3.2634,0;5.2015,1.4663,0;2.6007,-2.251,0;1.7352,-1.75,0;2.6038,-.4989,0;.8679,-.4978,0;3.4726,1.0054,0;1.7358,1.0056,0;2.6012,1.5124,0;3.4748,.0022,0;1.7371,0,0;-.8675,1.5031,0;4.3198,3.4643,0;;2.814,2.4976,0;4.4594,.1768,0;.4349,3.5134,0;1.3009,3.5134,0;5.5372,1.8368,0;5.3544,.9903,0;2.6001,-2.751,0;3.0339,-2.0014,0;1.3019,-1.9995,0;2.925,-.8821,0;2.2825,-.882,0;1.1888,-.8813,0;.5468,-.8811,0;3.0394,.7556,0;1.3022,.7566,0;2.1963,1.8057,0;3.6457,-.4677,0;4.7812,-.2059,0;
Duplicates	ChEBI9963
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9963.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9963.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9963.sdf