CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10076 (4632)

Formula C₁₅H₁₈O₃

MW 246.31

InChIKey UQNONRHPSCIIJO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 4

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 1.03

logP 2.4196

PSA 43.37

MR 68.414

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.90824

PM7_Total_Energy_ev -2971.08345

PM7_Electronic_Energy_ev -20803.24046

PM7_Dipole_Debye 1.33803

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.012

PM7_LUMO_Energy_ev -0.435

PM7_COSMO_Area_square_ang 263.57

PM7_COSMO_Volue_cubic_ang 305.65

PM7_Electron_Affinity_ev 0.435

PM7_Ionization_Energy_ev 10.012

PM7_Energy_Gap_ev 9.577

PM7_Global_Hardness_ev 4.7885

PM7_Global_Softness_ev 0.20883366398663464

PM7_Chemical_Potential_ev -5.2235

PM7_Electronigativity_ev 5.2235

PM7_Back_Donation_Energy_ev -1.197125

PM7_Electrophilicity_ev 2.8490082750339356

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

SMILES C1(=C2CC3C(=C)C(=O)OC3CC(C2CC1=O)C)C

Canonical_SMILES C[C@H]1C[C@@H]2OC(=O)C(=C)[C@H]2CC2=C(C(=O)C[C@@H]12)C

InChI 1/C15H18O3/c1-7-4-14-12(9(3)15(17)18-14)5-11-8(2)13(16)6-10(7)11/h7,10,12,14H,3-6H2,1-2H3

InChI_3D 1S/C15H18O3/c1-7-4-14-12(9(3)15(17)18-14)5-11-8(2)13(16)6-10(7)11/h7,10,12,14H,3-6H2,1-2H3/t7-,10-,12+,14-/m0/s1

AuxInfo 1/0/N:15,14,6,9,7,8,12,1,3,10,2,11,4,13,5,16,17,18/rA:36cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3;d3;s2;s4;;s2s8;s3s7;s9s10;s9s11;s1;s12;d4;d5;s5s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:-.7527,-.6713,0;-1.6236,-.1629,0;-4.2993,-.6907,0;;-5.0616,-.0312,0;-4.4479,-2.4344,0;-2.5269,-.5993,0;-.4059,.923,0;-3.0402,1.5998,0;-1.4092,.8224,0;-3.4364,-.1697,0;-2.0402,1.6011,0;-3.6654,.8119,0;-.6529,-1.6663,0;-2.4355,3.3059,0;.9772,-.2125,0;-6.0355,-.2583,0;-4.6697,.8976,0;-4.0377,-2.7202,0;-4.9006,-2.6467,0;-2.2139,-.9892,0;-2.8365,-.9919,0;-.5075,1.4126,0;.0703,1.0753,0;-3.4911,1.8158,0;-2.9298,2.0874,0;-1.8956,.7068,0;-3.0474,.1444,0;-1.5909,1.8206,0;-3.9926,.4338,0;-.1554,-1.6164,0;-1.1504,-1.7162,0;-.603,-2.1638,0;-2.9226,3.1929,0;-1.9485,3.4188,0;-2.5485,3.7929,0;

Duplicates ChEBI10076

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10076.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10076.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10076.sdf

Formula	C₁₅H₁₈O₃
MW	246.31
InChIKey	UQNONRHPSCIIJO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	4
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	1.03
logP	2.4196
PSA	43.37
MR	68.414
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.90824
PM7_Total_Energy_ev	-2971.08345
PM7_Electronic_Energy_ev	-20803.24046
PM7_Dipole_Debye	1.33803
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.012
PM7_LUMO_Energy_ev	-0.435
PM7_COSMO_Area_square_ang	263.57
PM7_COSMO_Volue_cubic_ang	305.65
PM7_Electron_Affinity_ev	0.435
PM7_Ionization_Energy_ev	10.012
PM7_Energy_Gap_ev	9.577
PM7_Global_Hardness_ev	4.7885
PM7_Global_Softness_ev	0.20883366398663464
PM7_Chemical_Potential_ev	-5.2235
PM7_Electronigativity_ev	5.2235
PM7_Back_Donation_Energy_ev	-1.197125
PM7_Electrophilicity_ev	2.8490082750339356
OPENEYE_Name	(3~{a}~{S},5~{S},5~{a}~{S},9~{a}~{R})-5,8-dimethyl-1-methylene-4,5,5~{a},6,9,9~{a}-hexahydro-3~{a}~{H}-azuleno[6,5-b]furan-2,7-dione
SMILES	C1(=C2CC3C(=C)C(=O)OC3CC(C2CC1=O)C)C
Canonical_SMILES	C[C@H]1C[C@@H]2OC(=O)C(=C)[C@H]2CC2=C(C(=O)C[C@@H]12)C
InChI	1/C15H18O3/c1-7-4-14-12(9(3)15(17)18-14)5-11-8(2)13(16)6-10(7)11/h7,10,12,14H,3-6H2,1-2H3
InChI_3D	1S/C15H18O3/c1-7-4-14-12(9(3)15(17)18-14)5-11-8(2)13(16)6-10(7)11/h7,10,12,14H,3-6H2,1-2H3/t7-,10-,12+,14-/m0/s1
AuxInfo	1/0/N:15,14,6,9,7,8,12,1,3,10,2,11,4,13,5,16,17,18/rA:36cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3;d3;s2;s4;;s2s8;s3s7;s9s10;s9s11;s1;s12;d4;d5;s5s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:-.7527,-.6713,0;-1.6236,-.1629,0;-4.2993,-.6907,0;;-5.0616,-.0312,0;-4.4479,-2.4344,0;-2.5269,-.5993,0;-.4059,.923,0;-3.0402,1.5998,0;-1.4092,.8224,0;-3.4364,-.1697,0;-2.0402,1.6011,0;-3.6654,.8119,0;-.6529,-1.6663,0;-2.4355,3.3059,0;.9772,-.2125,0;-6.0355,-.2583,0;-4.6697,.8976,0;-4.0377,-2.7202,0;-4.9006,-2.6467,0;-2.2139,-.9892,0;-2.8365,-.9919,0;-.5075,1.4126,0;.0703,1.0753,0;-3.4911,1.8158,0;-2.9298,2.0874,0;-1.8956,.7068,0;-3.0474,.1444,0;-1.5909,1.8206,0;-3.9926,.4338,0;-.1554,-1.6164,0;-1.1504,-1.7162,0;-.603,-2.1638,0;-2.9226,3.1929,0;-1.9485,3.4188,0;-2.5485,3.7929,0;
Duplicates	ChEBI10076
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10076.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10076.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10076.sdf