CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189381 (103619)

Formula C₁₅H₁₈O₄

MW 262.3

InChIKey OYLPADZPAIXZFD-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 3

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.7

logP 1.7075

PSA 77.76

MR 70.7221

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.7308

PM7_Total_Energy_ev -3267.72162

PM7_Electronic_Energy_ev -22798.44032

PM7_Dipole_Debye 0.94506

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.477

PM7_LUMO_Energy_ev -0.875

PM7_COSMO_Area_square_ang 271.74

PM7_COSMO_Volue_cubic_ang 306.4

PM7_Electron_Affinity_ev 0.875

PM7_Ionization_Energy_ev 9.477

PM7_Energy_Gap_ev 8.602

PM7_Global_Hardness_ev 4.301

PM7_Global_Softness_ev 0.23250406882120436

PM7_Chemical_Potential_ev -5.176

PM7_Electronigativity_ev 5.176

PM7_Back_Donation_Energy_ev -1.07525

PM7_Electrophilicity_ev 3.1145054638456173

OPENEYE_Name (3~{S},4~{a}~{S},9~{a}~{S},10~{R})-3,8,10-trihydroxy-6-methyl-2,3,4,4~{a},9~{a},10-hexahydro-1~{H}-anthracen-9-one

SMILES c1c2c(c(cc1C)O)C(=O)C3CCC(CC3C2O)O

Canonical_SMILES O[C@H]1CC[C@H]2[C@H](C1)[C@@H](O)c1c(C2=O)c(O)cc(c1)C

InChI 1/C15H18O4/c1-7-4-11-13(12(17)5-7)15(19)9-3-2-8(16)6-10(9)14(11)18/h4-5,8-10,14,16-18H,2-3,6H2,1H3

InChI_3D 1S/C15H18O4/c1-7-4-11-13(12(17)5-7)15(19)9-3-2-8(16)6-10(9)14(11)18/h4-5,8-10,14,16-18H,2-3,6H2,1H3/t8-,9-,10-,14+/m0/s1

AuxInfo 1/0/N:15,9,8,1,2,10,5,14,12,13,4,6,3,11,7,19,17,18,16/rA:37cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1s3;s1d2;s2d3;s3;;s8;;s4;s7s8;s10s11s12;s9s10;s5;d7;s6;s11;s14;s1;s2;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s15;s15;s17;s18;s19;/rC:.8679,1.5134,0;;1.7371,0,0;1.7358,1.0056,0;0,1.0056,0;.8679,-.4978,0;2.6038,-.4989,0;4.3422,-.5013,0;5.2158,.0003,0;4.3415,1.5149,0;2.6012,1.5123,0;3.4738,-.0003,0;3.4735,1.0078,0;5.2154,1.0084,0;-.8675,1.5031,0;2.6028,-1.4989,0;.8676,-1.4978,0;1.9555,2.2759,0;5.8156,2.6523,0;.8679,2.0134,0;-.4327,-.2506,0;4.663,-.8848,0;4.0206,-.8841,0;5.7082,.0869,0;5.3861,-.4698,0;4.019,1.897,0;4.6627,1.8981,0;2.922,1.8958,0;3.0411,.2503,0;3.9072,.759,0;5.7078,.9214,0;-1.1162,1.0694,0;-.6187,1.9368,0;-1.3012,1.7518,0;1.3005,-1.7479,0;2.1247,2.7464,0;6.308,2.7386,0;

Duplicates ChEBI189381

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189381.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189381.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189381.sdf

Formula	C₁₅H₁₈O₄
MW	262.3
InChIKey	OYLPADZPAIXZFD-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	3
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.7
logP	1.7075
PSA	77.76
MR	70.7221
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.7308
PM7_Total_Energy_ev	-3267.72162
PM7_Electronic_Energy_ev	-22798.44032
PM7_Dipole_Debye	0.94506
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.477
PM7_LUMO_Energy_ev	-0.875
PM7_COSMO_Area_square_ang	271.74
PM7_COSMO_Volue_cubic_ang	306.4
PM7_Electron_Affinity_ev	0.875
PM7_Ionization_Energy_ev	9.477
PM7_Energy_Gap_ev	8.602
PM7_Global_Hardness_ev	4.301
PM7_Global_Softness_ev	0.23250406882120436
PM7_Chemical_Potential_ev	-5.176
PM7_Electronigativity_ev	5.176
PM7_Back_Donation_Energy_ev	-1.07525
PM7_Electrophilicity_ev	3.1145054638456173
OPENEYE_Name	(3~{S},4~{a}~{S},9~{a}~{S},10~{R})-3,8,10-trihydroxy-6-methyl-2,3,4,4~{a},9~{a},10-hexahydro-1~{H}-anthracen-9-one
SMILES	c1c2c(c(cc1C)O)C(=O)C3CCC(CC3C2O)O
Canonical_SMILES	O[C@H]1CC[C@H]2[C@H](C1)[C@@H](O)c1c(C2=O)c(O)cc(c1)C
InChI	1/C15H18O4/c1-7-4-11-13(12(17)5-7)15(19)9-3-2-8(16)6-10(9)14(11)18/h4-5,8-10,14,16-18H,2-3,6H2,1H3
InChI_3D	1S/C15H18O4/c1-7-4-11-13(12(17)5-7)15(19)9-3-2-8(16)6-10(9)14(11)18/h4-5,8-10,14,16-18H,2-3,6H2,1H3/t8-,9-,10-,14+/m0/s1
AuxInfo	1/0/N:15,9,8,1,2,10,5,14,12,13,4,6,3,11,7,19,17,18,16/rA:37cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1s3;s1d2;s2d3;s3;;s8;;s4;s7s8;s10s11s12;s9s10;s5;d7;s6;s11;s14;s1;s2;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s15;s15;s17;s18;s19;/rC:.8679,1.5134,0;;1.7371,0,0;1.7358,1.0056,0;0,1.0056,0;.8679,-.4978,0;2.6038,-.4989,0;4.3422,-.5013,0;5.2158,.0003,0;4.3415,1.5149,0;2.6012,1.5123,0;3.4738,-.0003,0;3.4735,1.0078,0;5.2154,1.0084,0;-.8675,1.5031,0;2.6028,-1.4989,0;.8676,-1.4978,0;1.9555,2.2759,0;5.8156,2.6523,0;.8679,2.0134,0;-.4327,-.2506,0;4.663,-.8848,0;4.0206,-.8841,0;5.7082,.0869,0;5.3861,-.4698,0;4.019,1.897,0;4.6627,1.8981,0;2.922,1.8958,0;3.0411,.2503,0;3.9072,.759,0;5.7078,.9214,0;-1.1162,1.0694,0;-.6187,1.9368,0;-1.3012,1.7518,0;1.3005,-1.7479,0;2.1247,2.7464,0;6.308,2.7386,0;
Duplicates	ChEBI189381
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189381.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189381.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189381.sdf