CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5547 (2342)

Formula C₁₅H₁₈O₄

MW 262.3

InChIKey YGMIBVIKXJJQQJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 39

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 -0.3

logP 1.2463

PSA 63.6

MR 69.5758

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.76779

PM7_Total_Energy_ev -3266.07213

PM7_Electronic_Energy_ev -23389.23872

PM7_Dipole_Debye 5.86271

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.112

PM7_LUMO_Energy_ev -0.325

PM7_COSMO_Area_square_ang 269.1

PM7_COSMO_Volue_cubic_ang 317.42

PM7_Electron_Affinity_ev 0.325

PM7_Ionization_Energy_ev 10.112

PM7_Energy_Gap_ev 9.787

PM7_Global_Hardness_ev 4.8935

PM7_Global_Softness_ev 0.2043527127822622

PM7_Chemical_Potential_ev -5.2185

PM7_Electronigativity_ev 5.2185

PM7_Back_Donation_Energy_ev -1.223375

PM7_Electrophilicity_ev 2.7825423776438134

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

SMILES C1(=C)C(=O)OC2C1C(CC(=C)C3C2C(C(=O)C3)C)O

Canonical_SMILES C[C@@H]1C(=O)C[C@@H]2[C@H]1[C@H]1OC(=O)C(=C)[C@@H]1[C@H](CC2=C)O

InChI 1/C15H18O4/c1-6-4-11(17)13-8(3)15(18)19-14(13)12-7(2)10(16)5-9(6)12/h7,9,11-14,17H,1,3-5H2,2H3

InChI_3D 1S/C15H18O4/c1-6-4-11(17)13-8(3)15(18)19-14(13)12-7(2)10(16)5-9(6)12/h7,9,11-14,17H,1,3-5H2,2H3/t7-,9+,11+,12+,13-,14-/m1/s1

AuxInfo 1/0/N:6,15,5,7,8,3,11,1,10,4,14,12,9,13,2,17,19,16,18/rA:37cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:s1;;;d1;d3;s3;s4;s1;s3s8;s4;s10s11;s9s12;s7s9;s11;d2;d4;s2s13;s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;s19;/rC:-2.0725,-1.7898,0;-2.019,-2.8023,0;.9159,-.4326,0;2.0502,-2.7917,0;-2.9114,-1.2455,0;1.6939,.1957,0;;2.0965,-1.7773,0;-1.1263,-1.4261,0;1.1461,-1.4195,0;1.0708,-3.0611,0;.5121,-2.2129,0;-.4879,-2.2137,0;-.9097,-.4394,0;1.7087,-4.6907,0;-2.7958,-3.4321,0;2.8315,-3.4158,0;-1.0396,-3.064,0;-1.9097,-.4453,0;-3.3568,-1.4727,0;-2.8855,-.7462,0;1.6163,.6896,0;2.1604,.0159,0;-.313,.3899,0;.3096,.3926,0;2.2227,-1.2935,0;2.5909,-1.8522,0;-.6398,-1.3109,0;.6584,-1.3092,0;.6268,-3.291,0;1.0116,-2.2358,0;-.2491,-2.653,0;-1.0227,.0477,0;1.2431,-4.873,0;2.1743,-4.5084,0;1.8909,-5.1563,0;-2.1622,-.0138,0;

Duplicates ChEBI5547

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5547.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5547.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5547.sdf

Formula	C₁₅H₁₈O₄
MW	262.3
InChIKey	YGMIBVIKXJJQQJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	39
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	-0.3
logP	1.2463
PSA	63.6
MR	69.5758
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.76779
PM7_Total_Energy_ev	-3266.07213
PM7_Electronic_Energy_ev	-23389.23872
PM7_Dipole_Debye	5.86271
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.112
PM7_LUMO_Energy_ev	-0.325
PM7_COSMO_Area_square_ang	269.1
PM7_COSMO_Volue_cubic_ang	317.42
PM7_Electron_Affinity_ev	0.325
PM7_Ionization_Energy_ev	10.112
PM7_Energy_Gap_ev	9.787
PM7_Global_Hardness_ev	4.8935
PM7_Global_Softness_ev	0.2043527127822622
PM7_Chemical_Potential_ev	-5.2185
PM7_Electronigativity_ev	5.2185
PM7_Back_Donation_Energy_ev	-1.223375
PM7_Electrophilicity_ev	2.7825423776438134
OPENEYE_Name	(3~{a}~{R},4~{S},6~{a}~{R},9~{S},9~{a}~{R},9~{b}~{R})-4-hydroxy-9-methyl-3,6-dimethylene-3~{a},4,5,6~{a},7,9,9~{a},9~{b}-octahydroazuleno[4,5-b]furan-2,8-dione
SMILES	C1(=C)C(=O)OC2C1C(CC(=C)C3C2C(C(=O)C3)C)O
Canonical_SMILES	C[C@@H]1C(=O)C[C@@H]2[C@H]1[C@H]1OC(=O)C(=C)[C@@H]1[C@H](CC2=C)O
InChI	1/C15H18O4/c1-6-4-11(17)13-8(3)15(18)19-14(13)12-7(2)10(16)5-9(6)12/h7,9,11-14,17H,1,3-5H2,2H3
InChI_3D	1S/C15H18O4/c1-6-4-11(17)13-8(3)15(18)19-14(13)12-7(2)10(16)5-9(6)12/h7,9,11-14,17H,1,3-5H2,2H3/t7-,9+,11+,12+,13-,14-/m1/s1
AuxInfo	1/0/N:6,15,5,7,8,3,11,1,10,4,14,12,9,13,2,17,19,16,18/rA:37cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:s1;;;d1;d3;s3;s4;s1;s3s8;s4;s10s11;s9s12;s7s9;s11;d2;d4;s2s13;s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;s19;/rC:-2.0725,-1.7898,0;-2.019,-2.8023,0;.9159,-.4326,0;2.0502,-2.7917,0;-2.9114,-1.2455,0;1.6939,.1957,0;;2.0965,-1.7773,0;-1.1263,-1.4261,0;1.1461,-1.4195,0;1.0708,-3.0611,0;.5121,-2.2129,0;-.4879,-2.2137,0;-.9097,-.4394,0;1.7087,-4.6907,0;-2.7958,-3.4321,0;2.8315,-3.4158,0;-1.0396,-3.064,0;-1.9097,-.4453,0;-3.3568,-1.4727,0;-2.8855,-.7462,0;1.6163,.6896,0;2.1604,.0159,0;-.313,.3899,0;.3096,.3926,0;2.2227,-1.2935,0;2.5909,-1.8522,0;-.6398,-1.3109,0;.6584,-1.3092,0;.6268,-3.291,0;1.0116,-2.2358,0;-.2491,-2.653,0;-1.0227,.0477,0;1.2431,-4.873,0;2.1743,-4.5084,0;1.8909,-5.1563,0;-2.1622,-.0138,0;
Duplicates	ChEBI5547
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5547.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5547.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5547.sdf