CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8268 (3703)

Formula C₁₅H₂₀O₄

MW 264.32

InChIKey ICKWITMQEROMDG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.05

logP 1.3262

PSA 63.6

MR 69.7898

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.47626

PM7_Total_Energy_ev -3293.44712

PM7_Electronic_Energy_ev -24673.17104

PM7_Dipole_Debye 4.36694

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.301

PM7_LUMO_Energy_ev -0.531

PM7_COSMO_Area_square_ang 258.21

PM7_COSMO_Volue_cubic_ang 316.84

PM7_Electron_Affinity_ev 0.531

PM7_Ionization_Energy_ev 10.301

PM7_Energy_Gap_ev 9.77

PM7_Global_Hardness_ev 4.885

PM7_Global_Softness_ev 0.2047082906857728

PM7_Chemical_Potential_ev -5.416

PM7_Electronigativity_ev 5.416

PM7_Back_Donation_Energy_ev -1.22125

PM7_Electrophilicity_ev 3.0023598771750257

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

SMILES C1=CC2C(CC3C(C(C(=O)O3)C)C(C2(C1=O)C)O)C

Canonical_SMILES C[C@@H]1C(=O)O[C@H]2[C@@H]1[C@H](O)[C@]1(C)C(=O)C=C[C@H]1[C@@H](C2)C

InChI 1/C15H20O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h4-5,7-10,12-13,17H,6H2,1-3H3

InChI_3D 1S/C15H20O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h4-5,7-10,12-13,17H,6H2,1-3H3/t7-,8+,9+,10-,12-,13+,15+/m1/s1

AuxInfo 1/0/N:14,13,15,2,1,5,9,7,6,10,3,8,11,4,12,16,19,17,18/rA:39cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;s4;s7;s5s6;s5s8;s8;s3s6s11;s7;s9;s12;d3;d4;s4s10;s11;s1;s2;s5;s5;s6;s7;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s19;/rC:;.3919,.9288,0;.7623,-.6595,0;5.0616,.0312,0;3.0214,1.6323,0;1.3962,.8431,0;4.3089,-.6401,0;3.438,-.1317,0;2.0214,1.631,0;3.6524,.8536,0;2.5347,-.5681,0;1.6252,-.1385,0;5.6038,-1.8173,0;1.1195,2.063,0;1.7143,-1.8862,0;.6774,-1.6559,0;6.0388,-.1813,0;4.6557,.9542,0;3.6304,-1.9327,0;-.4869,-.1136,0;.1335,1.3568,0;2.9084,2.1194,0;3.4707,1.8518,0;1.8841,.7336,0;4.0131,-1.0432,0;3.0453,.1778,0;2.1318,2.1187,0;3.9852,.4804,0;2.2251,-.9607,0;5.9401,-1.4473,0;5.2675,-2.1872,0;5.9738,-2.1536,0;.9035,1.6121,0;1.3356,2.514,0;.6686,2.279,0;1.215,-1.9117,0;2.2137,-1.8608,0;1.7398,-2.3856,0;3.4493,-2.3987,0;

Duplicates ChEBI8268;ChEBI69326

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8268.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8268.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8268.sdf

Formula	C₁₅H₂₀O₄
MW	264.32
InChIKey	ICKWITMQEROMDG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.05
logP	1.3262
PSA	63.6
MR	69.7898
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.47626
PM7_Total_Energy_ev	-3293.44712
PM7_Electronic_Energy_ev	-24673.17104
PM7_Dipole_Debye	4.36694
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.301
PM7_LUMO_Energy_ev	-0.531
PM7_COSMO_Area_square_ang	258.21
PM7_COSMO_Volue_cubic_ang	316.84
PM7_Electron_Affinity_ev	0.531
PM7_Ionization_Energy_ev	10.301
PM7_Energy_Gap_ev	9.77
PM7_Global_Hardness_ev	4.885
PM7_Global_Softness_ev	0.2047082906857728
PM7_Chemical_Potential_ev	-5.416
PM7_Electronigativity_ev	5.416
PM7_Back_Donation_Energy_ev	-1.22125
PM7_Electrophilicity_ev	3.0023598771750257
OPENEYE_Name	(1~{S},3~{a}~{R},5~{R},5~{a}~{R},8~{a}~{R},9~{S},9~{a}~{S})-9-hydroxy-1,5,8~{a}-trimethyl-3~{a},4,5,5~{a},9,9~{a}-hexahydro-1~{H}-azuleno[6,7-b]furan-2,8-dione
SMILES	C1=CC2C(CC3C(C(C(=O)O3)C)C(C2(C1=O)C)O)C
Canonical_SMILES	C[C@@H]1C(=O)O[C@H]2[C@@H]1[C@H](O)[C@]1(C)C(=O)C=C[C@H]1[C@@H](C2)C
InChI	1/C15H20O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h4-5,7-10,12-13,17H,6H2,1-3H3
InChI_3D	1S/C15H20O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h4-5,7-10,12-13,17H,6H2,1-3H3/t7-,8+,9+,10-,12-,13+,15+/m1/s1
AuxInfo	1/0/N:14,13,15,2,1,5,9,7,6,10,3,8,11,4,12,16,19,17,18/rA:39cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;s4;s7;s5s6;s5s8;s8;s3s6s11;s7;s9;s12;d3;d4;s4s10;s11;s1;s2;s5;s5;s6;s7;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s19;/rC:;.3919,.9288,0;.7623,-.6595,0;5.0616,.0312,0;3.0214,1.6323,0;1.3962,.8431,0;4.3089,-.6401,0;3.438,-.1317,0;2.0214,1.631,0;3.6524,.8536,0;2.5347,-.5681,0;1.6252,-.1385,0;5.6038,-1.8173,0;1.1195,2.063,0;1.7143,-1.8862,0;.6774,-1.6559,0;6.0388,-.1813,0;4.6557,.9542,0;3.6304,-1.9327,0;-.4869,-.1136,0;.1335,1.3568,0;2.9084,2.1194,0;3.4707,1.8518,0;1.8841,.7336,0;4.0131,-1.0432,0;3.0453,.1778,0;2.1318,2.1187,0;3.9852,.4804,0;2.2251,-.9607,0;5.9401,-1.4473,0;5.2675,-2.1872,0;5.9738,-2.1536,0;.9035,1.6121,0;1.3356,2.514,0;.6686,2.279,0;1.215,-1.9117,0;2.2137,-1.8608,0;1.7398,-2.3856,0;3.4493,-2.3987,0;
Duplicates	ChEBI8268;ChEBI69326
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8268.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8268.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8268.sdf