CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2425 (593)

Formula C₁₅H₁₈O₃

MW 246.31

InChIKey BJPSSVHNEGMBDQ-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 1.09

logP 2.4196

PSA 43.37

MR 68.414

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.70619

PM7_Total_Energy_ev -2971.33326

PM7_Electronic_Energy_ev -20998.23027

PM7_Dipole_Debye 4.63816

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.902

PM7_LUMO_Energy_ev -0.396

PM7_COSMO_Area_square_ang 263.84

PM7_COSMO_Volue_cubic_ang 303.11

PM7_Electron_Affinity_ev 0.396

PM7_Ionization_Energy_ev 9.902

PM7_Energy_Gap_ev 9.506

PM7_Global_Hardness_ev 4.753

PM7_Global_Softness_ev 0.2103934357248054

PM7_Chemical_Potential_ev -5.149

PM7_Electronigativity_ev 5.149

PM7_Back_Donation_Energy_ev -1.18825

PM7_Electrophilicity_ev 2.7889965285083105

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

SMILES C1=C(C2C(=C(CCC3C2OC(=O)C3C)C)C1=O)C

Canonical_SMILES C[C@H]1C(=O)O[C@H]2[C@H]1CCC(=C1[C@@H]2C(=CC1=O)C)C

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

InChI_3D 1S/C15H18O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,9-10,13-14H,4-5H2,1-3H3/t9-,10+,13+,14+/m1/s1

AuxInfo 1/0/N:14,13,15,7,8,1,4,3,10,11,5,2,9,12,6,16,17,18/rA:36cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;s4;s7;s2s3;s6;s8s10;s9s11;s3;s4;s10;d5;d6;s6s12;s1;s7;s7;s8;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:-2.019,-2.8023,0;-1.1263,-1.4261,0;-1.0396,-3.064,0;-.9097,-.4394,0;-2.0725,-1.7898,0;2.0502,-2.7917,0;;.9159,-.4326,0;-.4879,-2.2137,0;2.0965,-1.7773,0;1.1461,-1.4195,0;.5121,-2.2129,0;-.6807,-3.9974,0;-1.6945,.1804,0;3.8267,-2.0396,0;-2.9114,-1.2455,0;2.8315,-3.4158,0;1.0708,-3.0611,0;-2.4074,-3.1172,0;-.313,.3899,0;.3096,.3926,0;1.0239,.0556,0;1.4159,-.4298,0;-.2729,-1.7623,0;2.2227,-1.2935,0;.6584,-1.3092,0;.2751,-2.6532,0;-.214,-3.8179,0;-1.1474,-4.1768,0;-.5013,-4.4641,0;-2.0044,-.212,0;-1.3846,.5728,0;-2.0869,.4903,0;3.9017,-1.5452,0;3.7518,-2.5339,0;4.3211,-2.1145,0;

Duplicates ChEBI2425;ChEBI4441

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2425.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2425.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2425.sdf

Formula	C₁₅H₁₈O₃
MW	246.31
InChIKey	BJPSSVHNEGMBDQ-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	1.09
logP	2.4196
PSA	43.37
MR	68.414
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.70619
PM7_Total_Energy_ev	-2971.33326
PM7_Electronic_Energy_ev	-20998.23027
PM7_Dipole_Debye	4.63816
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.902
PM7_LUMO_Energy_ev	-0.396
PM7_COSMO_Area_square_ang	263.84
PM7_COSMO_Volue_cubic_ang	303.11
PM7_Electron_Affinity_ev	0.396
PM7_Ionization_Energy_ev	9.902
PM7_Energy_Gap_ev	9.506
PM7_Global_Hardness_ev	4.753
PM7_Global_Softness_ev	0.2103934357248054
PM7_Chemical_Potential_ev	-5.149
PM7_Electronigativity_ev	5.149
PM7_Back_Donation_Energy_ev	-1.18825
PM7_Electrophilicity_ev	2.7889965285083105
OPENEYE_Name	(3~{R},3~{a}~{S},9~{a}~{S},9~{b}~{S})-3,6,9-trimethyl-3,3~{a},4,5,9~{a},9~{b}-hexahydroazuleno[4,5-b]furan-2,7-dione
SMILES	C1=C(C2C(=C(CCC3C2OC(=O)C3C)C)C1=O)C
Canonical_SMILES	C[C@H]1C(=O)O[C@H]2[C@H]1CCC(=C1[C@@H]2C(=CC1=O)C)C
InChI	1/C15H18O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,9-10,13-14H,4-5H2,1-3H3
InChI_3D	1S/C15H18O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,9-10,13-14H,4-5H2,1-3H3/t9-,10+,13+,14+/m1/s1
AuxInfo	1/0/N:14,13,15,7,8,1,4,3,10,11,5,2,9,12,6,16,17,18/rA:36cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;s4;s7;s2s3;s6;s8s10;s9s11;s3;s4;s10;d5;d6;s6s12;s1;s7;s7;s8;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:-2.019,-2.8023,0;-1.1263,-1.4261,0;-1.0396,-3.064,0;-.9097,-.4394,0;-2.0725,-1.7898,0;2.0502,-2.7917,0;;.9159,-.4326,0;-.4879,-2.2137,0;2.0965,-1.7773,0;1.1461,-1.4195,0;.5121,-2.2129,0;-.6807,-3.9974,0;-1.6945,.1804,0;3.8267,-2.0396,0;-2.9114,-1.2455,0;2.8315,-3.4158,0;1.0708,-3.0611,0;-2.4074,-3.1172,0;-.313,.3899,0;.3096,.3926,0;1.0239,.0556,0;1.4159,-.4298,0;-.2729,-1.7623,0;2.2227,-1.2935,0;.6584,-1.3092,0;.2751,-2.6532,0;-.214,-3.8179,0;-1.1474,-4.1768,0;-.5013,-4.4641,0;-2.0044,-.212,0;-1.3846,.5728,0;-2.0869,.4903,0;3.9017,-1.5452,0;3.7518,-2.5339,0;4.3211,-2.1145,0;
Duplicates	ChEBI2425;ChEBI4441
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2425.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2425.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2425.sdf