CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9966 (4571)

Formula C₁₅H₁₆O₅

MW 276.29

InChIKey OLUMHNYQQSDTDB-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 -137.78462

PM7_Total_Energy_ev -3532.9483

PM7_Electronic_Energy_ev -25094.88321

PM7_Dipole_Debye 3.44089

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.597

PM7_LUMO_Energy_ev -0.476

PM7_COSMO_Area_square_ang 271.83

PM7_COSMO_Volue_cubic_ang 323.91

PM7_Electron_Affinity_ev 0.476

PM7_Ionization_Energy_ev 10.597

PM7_Energy_Gap_ev 10.121

PM7_Global_Hardness_ev 5.0605

PM7_Global_Softness_ev 0.19760893192372295

PM7_Chemical_Potential_ev -5.5365

PM7_Electronigativity_ev 5.5365

PM7_Back_Donation_Energy_ev -1.265125

PM7_Electrophilicity_ev 3.0286367206797746

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

SMILES C1(=C)C(=O)OCC2(C1C(C3C(=C)C(=O)OC3C2)O)C=C

Canonical_SMILES C=C[C@]12COC(=O)C(=C)[C@@H]2[C@H]([C@H]2[C@H](C1)OC(=O)C2=C)O

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

InChI_3D 1S/C15H16O5/c1-4-15-5-9-10(7(2)14(18)20-9)12(16)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:7,6,5,8,9,10,2,1,13,11,12,14,3,4,15,20,16,17,18,19/rA:36cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:;s1;s2;d1;d2;;d7;;;s2;s1;s9s11;s11s12;s8s9s10s12;d3;d4;s3s10;s4s13;s14;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s12;s13;s14;s20;/rC:.8679,.5078,0;4.4313,.3108,0;;5.0234,-.5047,0;.8679,1.5078,0;4.7406,1.2617,0;2.6006,-3.2567,0;1.7351,-2.7557,0;2.6037,-1.5046,0;.8679,-1.5035,0;3.4726,-.0003,0;1.7357,0,0;3.4722,-1.0081,0;2.6012,.5067,0;1.7371,-1.0057,0;-.8675,.4975,0;6.0234,-.505,0;0,-1.0057,0;4.4307,-1.3199,0;3.2442,1.2726,0;1.3009,1.7578,0;.4349,1.7578,0;4.4062,1.6334,0;5.2298,1.3655,0;2.6,-3.7567,0;3.0339,-3.0072,0;1.3018,-3.0052,0;2.9242,-1.8884,0;2.2821,-1.8874,0;1.1888,-1.887,0;.5468,-1.8868,0;3.0391,-.2495,0;1.3021,-.249,0;3.5233,-1.5055,0;2.2787,.8888,0;3.0732,1.7425,0;

Duplicates ChEBI9966

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9966.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9966.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9966.sdf

Formula	C₁₅H₁₆O₅
MW	276.29
InChIKey	OLUMHNYQQSDTDB-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	-137.78462
PM7_Total_Energy_ev	-3532.9483
PM7_Electronic_Energy_ev	-25094.88321
PM7_Dipole_Debye	3.44089
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.597
PM7_LUMO_Energy_ev	-0.476
PM7_COSMO_Area_square_ang	271.83
PM7_COSMO_Volue_cubic_ang	323.91
PM7_Electron_Affinity_ev	0.476
PM7_Ionization_Energy_ev	10.597
PM7_Energy_Gap_ev	10.121
PM7_Global_Hardness_ev	5.0605
PM7_Global_Softness_ev	0.19760893192372295
PM7_Chemical_Potential_ev	-5.5365
PM7_Electronigativity_ev	5.5365
PM7_Back_Donation_Energy_ev	-1.265125
PM7_Electrophilicity_ev	3.0286367206797746
OPENEYE_Name	(3~{a}~{S},4~{R},4~{a}~{R},8~{a}~{R},9~{a}~{S})-4-hydroxy-3,5-dimethylene-8~{a}-vinyl-3~{a},4,4~{a},8,9,9~{a}-hexahydrofuro[3,2-g]isochromene-2,6-dione
SMILES	C1(=C)C(=O)OCC2(C1C(C3C(=C)C(=O)OC3C2)O)C=C
Canonical_SMILES	C=C[C@]12COC(=O)C(=C)[C@@H]2[C@H]([C@H]2[C@H](C1)OC(=O)C2=C)O
InChI	1/C15H16O5/c1-4-15-5-9-10(7(2)14(18)20-9)12(16)11(15)8(3)13(17)19-6-15/h4,9-12,16H,1-3,5-6H2
InChI_3D	1S/C15H16O5/c1-4-15-5-9-10(7(2)14(18)20-9)12(16)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:7,6,5,8,9,10,2,1,13,11,12,14,3,4,15,20,16,17,18,19/rA:36cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:;s1;s2;d1;d2;;d7;;;s2;s1;s9s11;s11s12;s8s9s10s12;d3;d4;s3s10;s4s13;s14;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s12;s13;s14;s20;/rC:.8679,.5078,0;4.4313,.3108,0;;5.0234,-.5047,0;.8679,1.5078,0;4.7406,1.2617,0;2.6006,-3.2567,0;1.7351,-2.7557,0;2.6037,-1.5046,0;.8679,-1.5035,0;3.4726,-.0003,0;1.7357,0,0;3.4722,-1.0081,0;2.6012,.5067,0;1.7371,-1.0057,0;-.8675,.4975,0;6.0234,-.505,0;0,-1.0057,0;4.4307,-1.3199,0;3.2442,1.2726,0;1.3009,1.7578,0;.4349,1.7578,0;4.4062,1.6334,0;5.2298,1.3655,0;2.6,-3.7567,0;3.0339,-3.0072,0;1.3018,-3.0052,0;2.9242,-1.8884,0;2.2821,-1.8874,0;1.1888,-1.887,0;.5468,-1.8868,0;3.0391,-.2495,0;1.3021,-.249,0;3.5233,-1.5055,0;2.2787,.8888,0;3.0732,1.7425,0;
Duplicates	ChEBI9966
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9966.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9966.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9966.sdf