CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2629 (716)

Formula C₁₅H₁₈O₃

MW 246.31

InChIKey IFXGCKRDLITNAU-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 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 1.96

logP 2.2755

PSA 43.37

MR 68.154

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.82174

PM7_Total_Energy_ev -2970.07965

PM7_Electronic_Energy_ev -21666.12353

PM7_Dipole_Debye 8.11782

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.851

PM7_LUMO_Energy_ev -0.276

PM7_COSMO_Area_square_ang 247.92

PM7_COSMO_Volue_cubic_ang 301.3

PM7_Electron_Affinity_ev 0.276

PM7_Ionization_Energy_ev 9.851

PM7_Energy_Gap_ev 9.575

PM7_Global_Hardness_ev 4.7875

PM7_Global_Softness_ev 0.20887728459530025

PM7_Chemical_Potential_ev -5.0635

PM7_Electronigativity_ev 5.0635

PM7_Back_Donation_Energy_ev -1.196875

PM7_Electrophilicity_ev 2.6777057180156656

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

SMILES C1=CC2C(CCC3C(=C)C(=O)OC3C2(C1=O)C)C

Canonical_SMILES C[C@H]1CC[C@@H]2[C@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C2=C

InChI 1/C15H18O3/c1-8-4-5-10-9(2)14(17)18-13(10)15(3)11(8)6-7-12(15)16/h6-8,10-11,13H,2,4-5H2,1,3H3

InChI_3D 1S/C15H18O3/c1-8-4-5-10-9(2)14(17)18-13(10)15(3)11(8)6-7-12(15)16/h6-8,10-11,13H,2,4-5H2,1,3H3/t8-,10-,11-,13+,15-/m0/s1

AuxInfo 1/0/N:14,6,15,8,7,2,1,11,3,10,9,4,12,5,13,16,17,18/rA:36cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3;d3;;s7;s2;s3s7;s8s9;s10;s4s9s12;s11;s13;d4;d5;s5s12;s1;s2;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;/rC:2.0502,-2.7917,0;2.0965,-1.7773,0;-2.0725,-1.7898,0;1.0708,-3.0611,0;-2.019,-2.8023,0;-2.9114,-1.2455,0;-.9097,-.4394,0;;1.1461,-1.4195,0;-1.1263,-1.4261,0;.9159,-.4326,0;-.4879,-2.2137,0;.5121,-2.2129,0;1.9159,-.4269,0;-.3173,-3.7539,0;.7186,-3.997,0;-2.7958,-3.4321,0;-1.0396,-3.064,0;2.4409,-3.1038,0;2.514,-1.5022,0;-2.8855,-.7462,0;-3.3568,-1.4727,0;-1.4097,-.4424,0;-1.0227,.0477,0;-.313,.3899,0;.3096,.3926,0;.6584,-1.3092,0;-.6398,-1.3109,0;1.0239,.0556,0;-.9872,-2.2401,0;1.913,.0731,0;2.4159,-.4241,0;1.9187,-.9269,0;.123,-3.9908,0;-.7576,-3.5169,0;-.5543,-4.1941,0;

Duplicates ChEBI2629

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2629.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2629.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2629.sdf

Formula	C₁₅H₁₈O₃
MW	246.31
InChIKey	IFXGCKRDLITNAU-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	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	1.96
logP	2.2755
PSA	43.37
MR	68.154
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.82174
PM7_Total_Energy_ev	-2970.07965
PM7_Electronic_Energy_ev	-21666.12353
PM7_Dipole_Debye	8.11782
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.851
PM7_LUMO_Energy_ev	-0.276
PM7_COSMO_Area_square_ang	247.92
PM7_COSMO_Volue_cubic_ang	301.3
PM7_Electron_Affinity_ev	0.276
PM7_Ionization_Energy_ev	9.851
PM7_Energy_Gap_ev	9.575
PM7_Global_Hardness_ev	4.7875
PM7_Global_Softness_ev	0.20887728459530025
PM7_Chemical_Potential_ev	-5.0635
PM7_Electronigativity_ev	5.0635
PM7_Back_Donation_Energy_ev	-1.196875
PM7_Electrophilicity_ev	2.6777057180156656
OPENEYE_Name	(3~{a}~{S},6~{S},6~{a}~{R},9~{a}~{R},9~{b}~{R})-6,9~{a}-dimethyl-3-methylene-3~{a},4,5,6,6~{a},9~{b}-hexahydroazuleno[8,7-b]furan-2,9-dione
SMILES	C1=CC2C(CCC3C(=C)C(=O)OC3C2(C1=O)C)C
Canonical_SMILES	C[C@H]1CC[C@@H]2[C@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C2=C
InChI	1/C15H18O3/c1-8-4-5-10-9(2)14(17)18-13(10)15(3)11(8)6-7-12(15)16/h6-8,10-11,13H,2,4-5H2,1,3H3
InChI_3D	1S/C15H18O3/c1-8-4-5-10-9(2)14(17)18-13(10)15(3)11(8)6-7-12(15)16/h6-8,10-11,13H,2,4-5H2,1,3H3/t8-,10-,11-,13+,15-/m0/s1
AuxInfo	1/0/N:14,6,15,8,7,2,1,11,3,10,9,4,12,5,13,16,17,18/rA:36cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3;d3;;s7;s2;s3s7;s8s9;s10;s4s9s12;s11;s13;d4;d5;s5s12;s1;s2;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;/rC:2.0502,-2.7917,0;2.0965,-1.7773,0;-2.0725,-1.7898,0;1.0708,-3.0611,0;-2.019,-2.8023,0;-2.9114,-1.2455,0;-.9097,-.4394,0;;1.1461,-1.4195,0;-1.1263,-1.4261,0;.9159,-.4326,0;-.4879,-2.2137,0;.5121,-2.2129,0;1.9159,-.4269,0;-.3173,-3.7539,0;.7186,-3.997,0;-2.7958,-3.4321,0;-1.0396,-3.064,0;2.4409,-3.1038,0;2.514,-1.5022,0;-2.8855,-.7462,0;-3.3568,-1.4727,0;-1.4097,-.4424,0;-1.0227,.0477,0;-.313,.3899,0;.3096,.3926,0;.6584,-1.3092,0;-.6398,-1.3109,0;1.0239,.0556,0;-.9872,-2.2401,0;1.913,.0731,0;2.4159,-.4241,0;1.9187,-.9269,0;.123,-3.9908,0;-.7576,-3.5169,0;-.5543,-4.1941,0;
Duplicates	ChEBI2629
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2629.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2629.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2629.sdf