CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2848 (863)

Formula C₁₅H₂₀O₃

MW 248.32

InChIKey BXBCLQRTBGRRDB-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 1

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.31

logP 2.3555

PSA 46.53

MR 69.4138

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.09184

PM7_Total_Energy_ev -2998.59288

PM7_Electronic_Energy_ev -21894.7549

PM7_Dipole_Debye 5.31787

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.131

PM7_LUMO_Energy_ev 0.154

PM7_COSMO_Area_square_ang 265.55

PM7_COSMO_Volue_cubic_ang 308.09

PM7_Electron_Affinity_ev -0.154

PM7_Ionization_Energy_ev 9.131

PM7_Energy_Gap_ev 9.285

PM7_Global_Hardness_ev 4.6425

PM7_Global_Softness_ev 0.2154011847065159

PM7_Chemical_Potential_ev -4.4885

PM7_Electronigativity_ev 4.4885

PM7_Back_Donation_Energy_ev -1.160625

PM7_Electrophilicity_ev 2.16980422724825

OPENEYE_Name (3~{S},3~{a}~{S},6~{S},9~{b}~{S})-6-hydroxy-3,6,9-trimethyl-3,3~{a},4,5,8,9~{b}-hexahydroazuleno[4,5-b]furan-2-one

SMILES C1=C2C(=C(C1)C)C3C(CCC2(C)O)C(C(=O)O3)C

Canonical_SMILES O=C1O[C@H]2[C@H]([C@@H]1C)CC[C@](C1=CCC(=C21)C)(C)O

InChI 1/C15H20O3/c1-8-4-5-11-12(8)13-10(6-7-15(11,3)17)9(2)14(16)18-13/h5,9-10,13,17H,4,6-7H2,1-3H3

InChI_3D 1S/C15H20O3/c1-8-4-5-11-12(8)13-10(6-7-15(11,3)17)9(2)14(16)18-13/h5,9-10,13,17H,4,6-7H2,1-3H3/t9-,10-,13-,15-/m0/s1

AuxInfo 1/0/N:13,14,15,6,1,7,8,4,10,11,2,3,9,5,12,16,18,17/rA:38cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;;s1s4;;s7;s3;s5;s7s9s10;s2s8;s4;s10;s12;d5;s5s9;s12;s1;s6;s6;s7;s7;s8;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s18;/rC:-2.0725,-1.7898,0;-1.1263,-1.4261,0;-.4879,-2.2137,0;-1.0396,-3.064,0;2.0502,-2.7917,0;-2.019,-2.8023,0;.9159,-.4326,0;;.5121,-2.2129,0;2.0965,-1.7773,0;1.1461,-1.4195,0;-.9097,-.4394,0;-.6807,-3.9974,0;3.0852,-1.9272,0;-1.3052,1.2653,0;2.8315,-3.4158,0;1.0708,-3.0611,0;-2.6597,-.4498,0;-2.492,-1.5177,0;-2.0969,-3.2962,0;-2.5183,-2.7764,0;1.0239,.0556,0;1.4159,-.4298,0;-.313,.3899,0;.3096,.3926,0;.2751,-2.6532,0;2.2227,-1.2935,0;.6584,-1.3092,0;-1.1474,-4.1768,0;-.214,-3.8179,0;-.5013,-4.4641,0;3.1601,-1.4328,0;3.0103,-2.4215,0;3.5796,-2.0021,0;-1.7922,1.1523,0;-.8181,1.3783,0;-1.4182,1.7524,0;-2.9071,-.8843,0;

Duplicates ChEBI2848

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2848.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2848.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2848.sdf

Formula	C₁₅H₂₀O₃
MW	248.32
InChIKey	BXBCLQRTBGRRDB-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	1
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.31
logP	2.3555
PSA	46.53
MR	69.4138
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.09184
PM7_Total_Energy_ev	-2998.59288
PM7_Electronic_Energy_ev	-21894.7549
PM7_Dipole_Debye	5.31787
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.131
PM7_LUMO_Energy_ev	0.154
PM7_COSMO_Area_square_ang	265.55
PM7_COSMO_Volue_cubic_ang	308.09
PM7_Electron_Affinity_ev	-0.154
PM7_Ionization_Energy_ev	9.131
PM7_Energy_Gap_ev	9.285
PM7_Global_Hardness_ev	4.6425
PM7_Global_Softness_ev	0.2154011847065159
PM7_Chemical_Potential_ev	-4.4885
PM7_Electronigativity_ev	4.4885
PM7_Back_Donation_Energy_ev	-1.160625
PM7_Electrophilicity_ev	2.16980422724825
OPENEYE_Name	(3~{S},3~{a}~{S},6~{S},9~{b}~{S})-6-hydroxy-3,6,9-trimethyl-3,3~{a},4,5,8,9~{b}-hexahydroazuleno[4,5-b]furan-2-one
SMILES	C1=C2C(=C(C1)C)C3C(CCC2(C)O)C(C(=O)O3)C
Canonical_SMILES	O=C1O[C@H]2[C@H]([C@@H]1C)CC[C@](C1=CCC(=C21)C)(C)O
InChI	1/C15H20O3/c1-8-4-5-11-12(8)13-10(6-7-15(11,3)17)9(2)14(16)18-13/h5,9-10,13,17H,4,6-7H2,1-3H3
InChI_3D	1S/C15H20O3/c1-8-4-5-11-12(8)13-10(6-7-15(11,3)17)9(2)14(16)18-13/h5,9-10,13,17H,4,6-7H2,1-3H3/t9-,10-,13-,15-/m0/s1
AuxInfo	1/0/N:13,14,15,6,1,7,8,4,10,11,2,3,9,5,12,16,18,17/rA:38cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;;s1s4;;s7;s3;s5;s7s9s10;s2s8;s4;s10;s12;d5;s5s9;s12;s1;s6;s6;s7;s7;s8;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s18;/rC:-2.0725,-1.7898,0;-1.1263,-1.4261,0;-.4879,-2.2137,0;-1.0396,-3.064,0;2.0502,-2.7917,0;-2.019,-2.8023,0;.9159,-.4326,0;;.5121,-2.2129,0;2.0965,-1.7773,0;1.1461,-1.4195,0;-.9097,-.4394,0;-.6807,-3.9974,0;3.0852,-1.9272,0;-1.3052,1.2653,0;2.8315,-3.4158,0;1.0708,-3.0611,0;-2.6597,-.4498,0;-2.492,-1.5177,0;-2.0969,-3.2962,0;-2.5183,-2.7764,0;1.0239,.0556,0;1.4159,-.4298,0;-.313,.3899,0;.3096,.3926,0;.2751,-2.6532,0;2.2227,-1.2935,0;.6584,-1.3092,0;-1.1474,-4.1768,0;-.214,-3.8179,0;-.5013,-4.4641,0;3.1601,-1.4328,0;3.0103,-2.4215,0;3.5796,-2.0021,0;-1.7922,1.1523,0;-.8181,1.3783,0;-1.4182,1.7524,0;-2.9071,-.8843,0;
Duplicates	ChEBI2848
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2848.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2848.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2848.sdf