CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3856 (1525)

Formula C₁₅H₂₀O₃

MW 248.32

InChIKey DCKYPAZZUYXYTC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.04

logP 2.4995

PSA 43.37

MR 68.628

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.16567

PM7_Total_Energy_ev -2998.37689

PM7_Electronic_Energy_ev -21918.39057

PM7_Dipole_Debye 5.34863

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.018

PM7_LUMO_Energy_ev -0.278

PM7_COSMO_Area_square_ang 259.87

PM7_COSMO_Volue_cubic_ang 310.38

PM7_Electron_Affinity_ev 0.278

PM7_Ionization_Energy_ev 10.018

PM7_Energy_Gap_ev 9.74

PM7_Global_Hardness_ev 4.87

PM7_Global_Softness_ev 0.2053388090349076

PM7_Chemical_Potential_ev -5.148

PM7_Electronigativity_ev 5.148

PM7_Back_Donation_Energy_ev -1.2175

PM7_Electrophilicity_ev 2.720934702258727

OPENEYE_Name (3~{a}~{R},5~{S},5~{a}~{S},8~{a}~{S},9~{a}~{R})-5,8~{a}-dimethyl-1-methylene-3~{a},4,5,5~{a},6,7,9,9~{a}-octahydroazuleno[6,7-b]furan-2,8-dione

SMILES C1(=C)C(=O)OC2C1CC3(C(=O)CCC3C(C2)C)C

Canonical_SMILES C=C1C(=O)O[C@H]2[C@@H]1C[C@]1(C)C(=O)CC[C@H]1[C@H](C2)C

InChI 1/C15H20O3/c1-8-6-12-10(9(2)14(17)18-12)7-15(3)11(8)4-5-13(15)16/h8,10-12H,2,4-7H2,1,3H3

InChI_3D 1S/C15H20O3/c1-8-6-12-10(9(2)14(17)18-12)7-15(3)11(8)4-5-13(15)16/h8,10-12H,2,4-7H2,1,3H3/t8-,10+,11-,12+,15-/m0/s1

AuxInfo 1/0/N:14,4,15,6,5,8,7,11,1,9,10,12,3,2,13,17,16,18/rA:38cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;s3;s5;;;s1s7;s6;s8s10;s8s9;s3s7s10;s11;s13;d2;d3;s2s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;/rC:.7623,-.6595,0;;4.3089,-.6401,0;.6774,-1.6559,0;5.0616,.0312,0;4.6557,.9542,0;2.5347,-.5681,0;2.0214,1.631,0;1.6252,-.1385,0;3.6524,.8536,0;3.0214,1.6323,0;1.3962,.8431,0;3.438,-.1317,0;2.6261,3.3371,0;3.3695,-1.8804,0;-.9739,-.2271,0;4.4087,-1.6351,0;.3919,.9288,0;1.0876,-1.9418,0;.2247,-1.8682,0;5.4958,.2792,0;5.3536,-.3747,0;4.554,1.4438,0;5.1319,1.1065,0;2.8477,-.958,0;2.2251,-.9607,0;1.5705,1.847,0;2.1318,2.1186,0;2.0142,.1756,0;3.166,.738,0;3.4707,1.8518,0;1.069,.465,0;2.139,3.2241,0;3.1131,3.45,0;2.5131,3.8241,0;3.8691,-1.8999,0;2.8698,-1.8608,0;3.3499,-2.38,0;

Duplicates ChEBI3856;ChEBI69338

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3856.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3856.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3856.sdf

Formula	C₁₅H₂₀O₃
MW	248.32
InChIKey	DCKYPAZZUYXYTC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.04
logP	2.4995
PSA	43.37
MR	68.628
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.16567
PM7_Total_Energy_ev	-2998.37689
PM7_Electronic_Energy_ev	-21918.39057
PM7_Dipole_Debye	5.34863
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.018
PM7_LUMO_Energy_ev	-0.278
PM7_COSMO_Area_square_ang	259.87
PM7_COSMO_Volue_cubic_ang	310.38
PM7_Electron_Affinity_ev	0.278
PM7_Ionization_Energy_ev	10.018
PM7_Energy_Gap_ev	9.74
PM7_Global_Hardness_ev	4.87
PM7_Global_Softness_ev	0.2053388090349076
PM7_Chemical_Potential_ev	-5.148
PM7_Electronigativity_ev	5.148
PM7_Back_Donation_Energy_ev	-1.2175
PM7_Electrophilicity_ev	2.720934702258727
OPENEYE_Name	(3~{a}~{R},5~{S},5~{a}~{S},8~{a}~{S},9~{a}~{R})-5,8~{a}-dimethyl-1-methylene-3~{a},4,5,5~{a},6,7,9,9~{a}-octahydroazuleno[6,7-b]furan-2,8-dione
SMILES	C1(=C)C(=O)OC2C1CC3(C(=O)CCC3C(C2)C)C
Canonical_SMILES	C=C1C(=O)O[C@H]2[C@@H]1C[C@]1(C)C(=O)CC[C@H]1[C@H](C2)C
InChI	1/C15H20O3/c1-8-6-12-10(9(2)14(17)18-12)7-15(3)11(8)4-5-13(15)16/h8,10-12H,2,4-7H2,1,3H3
InChI_3D	1S/C15H20O3/c1-8-6-12-10(9(2)14(17)18-12)7-15(3)11(8)4-5-13(15)16/h8,10-12H,2,4-7H2,1,3H3/t8-,10+,11-,12+,15-/m0/s1
AuxInfo	1/0/N:14,4,15,6,5,8,7,11,1,9,10,12,3,2,13,17,16,18/rA:38cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;s3;s5;;;s1s7;s6;s8s10;s8s9;s3s7s10;s11;s13;d2;d3;s2s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;/rC:.7623,-.6595,0;;4.3089,-.6401,0;.6774,-1.6559,0;5.0616,.0312,0;4.6557,.9542,0;2.5347,-.5681,0;2.0214,1.631,0;1.6252,-.1385,0;3.6524,.8536,0;3.0214,1.6323,0;1.3962,.8431,0;3.438,-.1317,0;2.6261,3.3371,0;3.3695,-1.8804,0;-.9739,-.2271,0;4.4087,-1.6351,0;.3919,.9288,0;1.0876,-1.9418,0;.2247,-1.8682,0;5.4958,.2792,0;5.3536,-.3747,0;4.554,1.4438,0;5.1319,1.1065,0;2.8477,-.958,0;2.2251,-.9607,0;1.5705,1.847,0;2.1318,2.1186,0;2.0142,.1756,0;3.166,.738,0;3.4707,1.8518,0;1.069,.465,0;2.139,3.2241,0;3.1131,3.45,0;2.5131,3.8241,0;3.8691,-1.8999,0;2.8698,-1.8608,0;3.3499,-2.38,0;
Duplicates	ChEBI3856;ChEBI69338
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3856.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3856.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3856.sdf