CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5281 (2229)

Formula C₁₅H₂₀O₄

MW 264.32

InChIKey BFWXQSLJSDLIAA-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 6

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 0.18

logP 1.4703

PSA 63.6

MR 70.0498

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.328

PM7_Total_Energy_ev -3294.1329

PM7_Electronic_Energy_ev -24099.74539

PM7_Dipole_Debye 4.59127

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.26

PM7_LUMO_Energy_ev -0.609

PM7_COSMO_Area_square_ang 271.09

PM7_COSMO_Volue_cubic_ang 321.26

PM7_Electron_Affinity_ev 0.609

PM7_Ionization_Energy_ev 10.26

PM7_Energy_Gap_ev 9.651

PM7_Global_Hardness_ev 4.8255

PM7_Global_Softness_ev 0.2072324111491037

PM7_Chemical_Potential_ev -5.4345

PM7_Electronigativity_ev 5.4345

PM7_Back_Donation_Energy_ev -1.206375

PM7_Electrophilicity_ev 3.0601792819396954

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

SMILES C1(=C2C(CC1=O)C(CC3C(C2O)C(C(=O)O3)C)C)C

Canonical_SMILES C[C@@H]1C(=O)O[C@H]2[C@@H]1[C@H](O)C1=C(C)C(=O)C[C@@H]1[C@H](C2)C

InChI 1/C15H20O4/c1-6-4-11-13(8(3)15(18)19-11)14(17)12-7(2)10(16)5-9(6)12/h6,8-9,11,13-14,17H,4-5H2,1-3H3

InChI_3D 1S/C15H20O4/c1-6-4-11-13(8(3)15(18)19-11)14(17)12-7(2)10(16)5-9(6)12/h6,8-9,11,13-14,17H,4-5H2,1-3H3/t6-,8-,9+,11+,13+,14+/m0/s1

AuxInfo 1/0/N:15,13,14,6,5,11,1,9,7,3,12,2,10,8,4,16,19,17,18/rA:39cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s3;;s2s5;s2;s4;s8s9;s6s7;s6s10;s1;s9;s11;d3;d4;s4s12;s8;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s19;/rC:.7623,-.6595,0;1.6252,-.1385,0;;5.0616,.0312,0;.3919,.9288,0;3.0214,1.6323,0;1.3962,.8431,0;2.5347,-.5681,0;4.3089,-.6401,0;3.438,-.1317,0;2.0214,1.631,0;3.6524,.8536,0;.6774,-1.6559,0;5.0489,-1.3128,0;2.4079,3.3378,0;-.9739,-.2271,0;6.0388,-.1813,0;4.6557,.9542,0;3.1608,-1.3478,0;-.0866,1.074,0;.4863,1.4198,0;2.9084,2.1194,0;3.4707,1.8518,0;1.8841,.7336,0;2.2251,-.9607,0;4.0131,-1.0432,0;3.0453,.1778,0;1.5705,1.847,0;3.9852,.4804,0;1.1756,-1.6983,0;.6349,-2.1541,0;.1792,-1.6134,0;5.3852,-.9428,0;5.4188,-1.6491,0;4.7125,-1.6827,0;1.9203,3.4482,0;2.5184,3.8254,0;2.8956,3.2273,0;2.9797,-1.8139,0;

Duplicates ChEBI5281

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5281.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5281.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5281.sdf

Formula	C₁₅H₂₀O₄
MW	264.32
InChIKey	BFWXQSLJSDLIAA-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	6
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	0.18
logP	1.4703
PSA	63.6
MR	70.0498
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.328
PM7_Total_Energy_ev	-3294.1329
PM7_Electronic_Energy_ev	-24099.74539
PM7_Dipole_Debye	4.59127
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.26
PM7_LUMO_Energy_ev	-0.609
PM7_COSMO_Area_square_ang	271.09
PM7_COSMO_Volue_cubic_ang	321.26
PM7_Electron_Affinity_ev	0.609
PM7_Ionization_Energy_ev	10.26
PM7_Energy_Gap_ev	9.651
PM7_Global_Hardness_ev	4.8255
PM7_Global_Softness_ev	0.2072324111491037
PM7_Chemical_Potential_ev	-5.4345
PM7_Electronigativity_ev	5.4345
PM7_Back_Donation_Energy_ev	-1.206375
PM7_Electrophilicity_ev	3.0601792819396954
OPENEYE_Name	(1~{S},3~{a}~{R},5~{S},5~{a}~{R},9~{S},9~{a}~{S})-9-hydroxy-1,5,8-trimethyl-1,3~{a},4,5,5~{a},6,9,9~{a}-octahydroazuleno[6,5-b]furan-2,7-dione
SMILES	C1(=C2C(CC1=O)C(CC3C(C2O)C(C(=O)O3)C)C)C
Canonical_SMILES	C[C@@H]1C(=O)O[C@H]2[C@@H]1[C@H](O)C1=C(C)C(=O)C[C@@H]1[C@H](C2)C
InChI	1/C15H20O4/c1-6-4-11-13(8(3)15(18)19-11)14(17)12-7(2)10(16)5-9(6)12/h6,8-9,11,13-14,17H,4-5H2,1-3H3
InChI_3D	1S/C15H20O4/c1-6-4-11-13(8(3)15(18)19-11)14(17)12-7(2)10(16)5-9(6)12/h6,8-9,11,13-14,17H,4-5H2,1-3H3/t6-,8-,9+,11+,13+,14+/m0/s1
AuxInfo	1/0/N:15,13,14,6,5,11,1,9,7,3,12,2,10,8,4,16,19,17,18/rA:39cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s3;;s2s5;s2;s4;s8s9;s6s7;s6s10;s1;s9;s11;d3;d4;s4s12;s8;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s19;/rC:.7623,-.6595,0;1.6252,-.1385,0;;5.0616,.0312,0;.3919,.9288,0;3.0214,1.6323,0;1.3962,.8431,0;2.5347,-.5681,0;4.3089,-.6401,0;3.438,-.1317,0;2.0214,1.631,0;3.6524,.8536,0;.6774,-1.6559,0;5.0489,-1.3128,0;2.4079,3.3378,0;-.9739,-.2271,0;6.0388,-.1813,0;4.6557,.9542,0;3.1608,-1.3478,0;-.0866,1.074,0;.4863,1.4198,0;2.9084,2.1194,0;3.4707,1.8518,0;1.8841,.7336,0;2.2251,-.9607,0;4.0131,-1.0432,0;3.0453,.1778,0;1.5705,1.847,0;3.9852,.4804,0;1.1756,-1.6983,0;.6349,-2.1541,0;.1792,-1.6134,0;5.3852,-.9428,0;5.4188,-1.6491,0;4.7125,-1.6827,0;1.9203,3.4482,0;2.5184,3.8254,0;2.8956,3.2273,0;2.9797,-1.8139,0;
Duplicates	ChEBI5281
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5281.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5281.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5281.sdf