CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6914 (3133)

Formula C₁₄H₁₆O₃

MW 232.28

InChIKey GQOWVFHMXITOCQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 35

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 1.47

logP 1.8854

PSA 43.37

MR 63.607

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.62553

PM7_Total_Energy_ev -2820.56919

PM7_Electronic_Energy_ev -18966.44241

PM7_Dipole_Debye 4.09102

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.274

PM7_LUMO_Energy_ev -0.524

PM7_COSMO_Area_square_ang 247.3

PM7_COSMO_Volue_cubic_ang 282.87

PM7_Electron_Affinity_ev 0.524

PM7_Ionization_Energy_ev 10.274

PM7_Energy_Gap_ev 9.75

PM7_Global_Hardness_ev 4.875

PM7_Global_Softness_ev 0.20512820512820512

PM7_Chemical_Potential_ev -5.399

PM7_Electronigativity_ev 5.399

PM7_Back_Donation_Energy_ev -1.21875

PM7_Electrophilicity_ev 2.989661641025641

OPENEYE_Name (3~{a}~{R},5~{R},5~{a}~{R},8~{a}~{R},9~{a}~{R})-5-methyl-1-methylene-4,5,5~{a},8~{a},9,9~{a}-hexahydro-3~{a}~{H}-azuleno[6,7-b]furan-2,8-dione

SMILES C1=CC2C(C1=O)CC3C(=C)C(=O)OC3CC2C

Canonical_SMILES C[C@@H]1C[C@H]2OC(=O)C(=C)[C@H]2C[C@@H]2[C@H]1C=CC2=O

InChI 1/C14H16O3/c1-7-5-13-10(8(2)14(16)17-13)6-11-9(7)3-4-12(11)15/h3-4,7,9-11,13H,2,5-6H2,1H3

InChI_3D 1S/C14H16O3/c1-7-5-13-10(8(2)14(16)17-13)6-11-9(7)3-4-12(11)15/h3-4,7,9-11,13H,2,5-6H2,1H3/t7-,9+,10-,11-,13-/m1/s1

AuxInfo 1/0/N:14,6,2,1,8,7,12,3,9,10,11,4,13,5,15,16,17/rA:33cCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:d1;;s1;s3;d3;;;s2;s3s7;s4s7s9;s8s9;s8s10;s12;d4;d5;s5s13;s1;s2;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s14;s14;/rC:;-.4059,.923,0;-4.2993,-.6907,0;-.7527,-.6713,0;-5.0616,-.0312,0;-4.3842,-1.6871,0;-2.5269,-.5993,0;-3.0402,1.5998,0;-1.4092,.8224,0;-3.4364,-.1697,0;-1.6236,-.1629,0;-2.0402,1.6011,0;-3.6654,.8119,0;-1.1417,2.0401,0;-.6529,-1.6663,0;-6.0355,-.2583,0;-4.6697,.8976,0;.4886,-.1062,0;-.1539,1.3548,0;-3.974,-1.973,0;-4.8369,-1.8994,0;-2.2139,-.9892,0;-2.8365,-.9919,0;-3.4911,1.8158,0;-2.9298,2.0874,0;-1.8956,.7068,0;-3.0474,.1444,0;-1.1659,.0383,0;-2.1531,2.0882,0;-3.9926,.4338,0;-1.3612,2.4893,0;-.9222,1.5908,0;-.6924,2.2595,0;

Duplicates ChEBI6914

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6914.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6914.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6914.sdf

Formula	C₁₄H₁₆O₃
MW	232.28
InChIKey	GQOWVFHMXITOCQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	35
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	1.47
logP	1.8854
PSA	43.37
MR	63.607
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.62553
PM7_Total_Energy_ev	-2820.56919
PM7_Electronic_Energy_ev	-18966.44241
PM7_Dipole_Debye	4.09102
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.274
PM7_LUMO_Energy_ev	-0.524
PM7_COSMO_Area_square_ang	247.3
PM7_COSMO_Volue_cubic_ang	282.87
PM7_Electron_Affinity_ev	0.524
PM7_Ionization_Energy_ev	10.274
PM7_Energy_Gap_ev	9.75
PM7_Global_Hardness_ev	4.875
PM7_Global_Softness_ev	0.20512820512820512
PM7_Chemical_Potential_ev	-5.399
PM7_Electronigativity_ev	5.399
PM7_Back_Donation_Energy_ev	-1.21875
PM7_Electrophilicity_ev	2.989661641025641
OPENEYE_Name	(3~{a}~{R},5~{R},5~{a}~{R},8~{a}~{R},9~{a}~{R})-5-methyl-1-methylene-4,5,5~{a},8~{a},9,9~{a}-hexahydro-3~{a}~{H}-azuleno[6,7-b]furan-2,8-dione
SMILES	C1=CC2C(C1=O)CC3C(=C)C(=O)OC3CC2C
Canonical_SMILES	C[C@@H]1C[C@H]2OC(=O)C(=C)[C@H]2C[C@@H]2[C@H]1C=CC2=O
InChI	1/C14H16O3/c1-7-5-13-10(8(2)14(16)17-13)6-11-9(7)3-4-12(11)15/h3-4,7,9-11,13H,2,5-6H2,1H3
InChI_3D	1S/C14H16O3/c1-7-5-13-10(8(2)14(16)17-13)6-11-9(7)3-4-12(11)15/h3-4,7,9-11,13H,2,5-6H2,1H3/t7-,9+,10-,11-,13-/m1/s1
AuxInfo	1/0/N:14,6,2,1,8,7,12,3,9,10,11,4,13,5,15,16,17/rA:33cCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:d1;;s1;s3;d3;;;s2;s3s7;s4s7s9;s8s9;s8s10;s12;d4;d5;s5s13;s1;s2;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s14;s14;/rC:;-.4059,.923,0;-4.2993,-.6907,0;-.7527,-.6713,0;-5.0616,-.0312,0;-4.3842,-1.6871,0;-2.5269,-.5993,0;-3.0402,1.5998,0;-1.4092,.8224,0;-3.4364,-.1697,0;-1.6236,-.1629,0;-2.0402,1.6011,0;-3.6654,.8119,0;-1.1417,2.0401,0;-.6529,-1.6663,0;-6.0355,-.2583,0;-4.6697,.8976,0;.4886,-.1062,0;-.1539,1.3548,0;-3.974,-1.973,0;-4.8369,-1.8994,0;-2.2139,-.9892,0;-2.8365,-.9919,0;-3.4911,1.8158,0;-2.9298,2.0874,0;-1.8956,.7068,0;-3.0474,.1444,0;-1.1659,.0383,0;-2.1531,2.0882,0;-3.9926,.4338,0;-1.3612,2.4893,0;-.9222,1.5908,0;-.6924,2.2595,0;
Duplicates	ChEBI6914
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6914.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6914.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6914.sdf