CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9276 (4204)

Formula C₁₅H₁₈O₄

MW 262.3

InChIKey AYSAVJUPCHRCGO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.08

logP 1.4883

PSA 55.9

MR 67.637

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.95271

PM7_Total_Energy_ev -3264.41308

PM7_Electronic_Energy_ev -24080.96674

PM7_Dipole_Debye 8.27939

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.967

PM7_LUMO_Energy_ev -0.376

PM7_COSMO_Area_square_ang 252.68

PM7_COSMO_Volue_cubic_ang 310.49

PM7_Electron_Affinity_ev 0.376

PM7_Ionization_Energy_ev 9.967

PM7_Energy_Gap_ev 9.591

PM7_Global_Hardness_ev 4.7955

PM7_Global_Softness_ev 0.20852882911062454

PM7_Chemical_Potential_ev -5.1715

PM7_Electronigativity_ev 5.1715

PM7_Back_Donation_Energy_ev -1.198875

PM7_Electrophilicity_ev 2.7884904858721717

OPENEYE_Name (3~{R},3~{a}~{R},6~{S},6~{a}~{R},9~{a}~{R},9~{b}~{R})-6,9~{a}-dimethylspiro[3~{a},4,5,6,6~{a},9~{b}-hexahydroazuleno[8,7-b]furan-3,2'-oxirane]-2,9-dione

SMILES C1=CC2C(CCC3C(C2(C1=O)C)OC(=O)C34CO4)C

Canonical_SMILES C[C@H]1CC[C@@H]2[C@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)[C@@]12CO1

InChI 1/C15H18O4/c1-8-3-4-10-12(19-13(17)15(10)7-18-15)14(2)9(8)5-6-11(14)16/h5-6,8-10,12H,3-4,7H2,1-2H3

InChI_3D 1S/C15H18O4/c1-8-3-4-10-12(19-13(17)15(10)7-18-15)14(2)9(8)5-6-11(14)16/h5-6,8-10,12H,3-4,7H2,1-2H3/t8-,9-,10+,12+,14-,15-/m0/s1

AuxInfo 1/0/N:14,15,6,5,2,1,7,10,8,9,3,11,4,12,13,16,17,19,18/rA:37cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;;s2;s5;s6s8;s9;s3s8s11;s4s7s9;s10;s12;d3;d4;s4s11;s7s13;s1;s2;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s14;s14;s14;s15;s15;s15;/rC:;-.309,.9511,0;1,0,0;3.8845,1.0721,0;2.1921,3.0172,0;1.2082,3.1958,0;3.8552,3.0281,0;.5,1.5388,0;2.666,2.1366,0;.4551,2.5378,0;2.273,1.2171,0;1.309,.9511,0;3.662,2.047,0;-.0187,3.4184,0;2.5184,-.3138,0;1.5878,-.809,0;4.804,.679,0;3.0261,.5592,0;4.6083,2.3702,0;-.2939,-.4045,0;-.7845,1.1056,0;2.1697,3.5167,0;2.6741,3.1502,0;.8037,3.4897,0;1.4047,3.6555,0;3.3889,3.2085,0;4.1138,3.4561,0;.9403,1.7758,0;2.1665,2.1142,0;-.0268,2.4048,0;2.7604,1.3284,0;-.459,3.1815,0;.4216,3.6554,0;-.2557,3.8587,0;2.157,-.6594,0;2.8798,.0317,0;2.8639,-.6752,0;

Duplicates ChEBI9276

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9276.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9276.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9276.sdf

Formula	C₁₅H₁₈O₄
MW	262.3
InChIKey	AYSAVJUPCHRCGO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.08
logP	1.4883
PSA	55.9
MR	67.637
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.95271
PM7_Total_Energy_ev	-3264.41308
PM7_Electronic_Energy_ev	-24080.96674
PM7_Dipole_Debye	8.27939
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.967
PM7_LUMO_Energy_ev	-0.376
PM7_COSMO_Area_square_ang	252.68
PM7_COSMO_Volue_cubic_ang	310.49
PM7_Electron_Affinity_ev	0.376
PM7_Ionization_Energy_ev	9.967
PM7_Energy_Gap_ev	9.591
PM7_Global_Hardness_ev	4.7955
PM7_Global_Softness_ev	0.20852882911062454
PM7_Chemical_Potential_ev	-5.1715
PM7_Electronigativity_ev	5.1715
PM7_Back_Donation_Energy_ev	-1.198875
PM7_Electrophilicity_ev	2.7884904858721717
OPENEYE_Name	(3~{R},3~{a}~{R},6~{S},6~{a}~{R},9~{a}~{R},9~{b}~{R})-6,9~{a}-dimethylspiro[3~{a},4,5,6,6~{a},9~{b}-hexahydroazuleno[8,7-b]furan-3,2'-oxirane]-2,9-dione
SMILES	C1=CC2C(CCC3C(C2(C1=O)C)OC(=O)C34CO4)C
Canonical_SMILES	C[C@H]1CC[C@@H]2[C@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)[C@@]12CO1
InChI	1/C15H18O4/c1-8-3-4-10-12(19-13(17)15(10)7-18-15)14(2)9(8)5-6-11(14)16/h5-6,8-10,12H,3-4,7H2,1-2H3
InChI_3D	1S/C15H18O4/c1-8-3-4-10-12(19-13(17)15(10)7-18-15)14(2)9(8)5-6-11(14)16/h5-6,8-10,12H,3-4,7H2,1-2H3/t8-,9-,10+,12+,14-,15-/m0/s1
AuxInfo	1/0/N:14,15,6,5,2,1,7,10,8,9,3,11,4,12,13,16,17,19,18/rA:37cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;;s2;s5;s6s8;s9;s3s8s11;s4s7s9;s10;s12;d3;d4;s4s11;s7s13;s1;s2;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s14;s14;s14;s15;s15;s15;/rC:;-.309,.9511,0;1,0,0;3.8845,1.0721,0;2.1921,3.0172,0;1.2082,3.1958,0;3.8552,3.0281,0;.5,1.5388,0;2.666,2.1366,0;.4551,2.5378,0;2.273,1.2171,0;1.309,.9511,0;3.662,2.047,0;-.0187,3.4184,0;2.5184,-.3138,0;1.5878,-.809,0;4.804,.679,0;3.0261,.5592,0;4.6083,2.3702,0;-.2939,-.4045,0;-.7845,1.1056,0;2.1697,3.5167,0;2.6741,3.1502,0;.8037,3.4897,0;1.4047,3.6555,0;3.3889,3.2085,0;4.1138,3.4561,0;.9403,1.7758,0;2.1665,2.1142,0;-.0268,2.4048,0;2.7604,1.3284,0;-.459,3.1815,0;.4216,3.6554,0;-.2557,3.8587,0;2.157,-.6594,0;2.8798,.0317,0;2.8639,-.6752,0;
Duplicates	ChEBI9276
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9276.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9276.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9276.sdf