CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34747 (11223)

Formula C₁₈H₂₂O₃

MW 286.37

InChIKey FWJIMKYKNBCAJA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.77

logP 3.5439

PSA 46.53

MR 81.448

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.01408

PM7_Total_Energy_ev -3394.87551

PM7_Electronic_Energy_ev -26093.06812

PM7_Dipole_Debye 5.00543

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.081

PM7_LUMO_Energy_ev -0.063

PM7_COSMO_Area_square_ang 294.96

PM7_COSMO_Volue_cubic_ang 346.41

PM7_Electron_Affinity_ev 0.063

PM7_Ionization_Energy_ev 9.081

PM7_Energy_Gap_ev 9.018

PM7_Global_Hardness_ev 4.509

PM7_Global_Softness_ev 0.22177866489243736

PM7_Chemical_Potential_ev -4.572

PM7_Electronigativity_ev 4.572

PM7_Back_Donation_Energy_ev -1.12725

PM7_Electrophilicity_ev 2.317940119760479

OPENEYE_Name (4~{a}~{S},4~{b}~{R},10~{b}~{S},12~{a}~{S})-8-hydroxy-12~{a}-methyl-4,4~{a},4~{b},5,6,10~{b},11,12-octahydro-3~{H}-naphtho[2,1-f]chromen-2-one

SMILES c1cc(cc2c1C3CCC4(C(C3CC2)CCC(=O)O4)C)O

Canonical_SMILES O=C1CC[C@@H]2[C@](O1)(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O

InChI 1/C18H22O3/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(20)21-18/h3,5,10,14-16,19H,2,4,6-9H2,1H3

InChI_3D 1S/C18H22O3/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(20)21-18/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1

AuxInfo 1/0/N:18,8,2,10,1,11,9,12,13,3,5,6,4,14,15,16,7,17,21,19,20/rA:43cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s5;s7;s8;s9;;s12;s4s12;s10s14;s11s15;s13s16;s17;d7;s7s17;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s18;s18;s18;s21;/rC:.8755,1.5228,0;.0014,1.016,0;.8777,-.5071,0;1.7541,1.0205,0;1.755,.0051,0;;6.0953,2.5587,0;2.6335,-.4996,0;6.1038,1.5495,0;3.5115,.0098,0;5.2358,1.0428,0;2.6175,2.5304,0;3.4803,3.0415,0;2.6265,1.5291,0;3.5013,1.0306,0;4.3646,1.54,0;4.3609,2.5455,0;4.3455,4.2954,0;6.9569,3.0663,0;5.2235,3.0515,0;-.8664,-.4993,0;.874,2.0228,0;-.4317,1.2659,0;.8788,-1.0071,0;2.9557,-.8819,0;2.3129,-.8833,0;6.5956,1.6399,0;6.2776,1.0807,0;4.0033,.1003,0;3.6847,-.4592,0;5.5591,.6613,0;4.9163,.6582,0;2.126,2.4388,0;2.4416,2.9984,0;3.1547,3.421,0;3.7975,3.428,0;3.0577,1.7823,0;3.0703,.7772,0;4.7965,1.7919,0;3.8456,4.291,0;4.8455,4.2998,0;4.3412,4.7954,0;-.8669,-.9993,0;

Duplicates ChEBI34747

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34747.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34747.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34747.sdf

Formula	C₁₈H₂₂O₃
MW	286.37
InChIKey	FWJIMKYKNBCAJA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.77
logP	3.5439
PSA	46.53
MR	81.448
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.01408
PM7_Total_Energy_ev	-3394.87551
PM7_Electronic_Energy_ev	-26093.06812
PM7_Dipole_Debye	5.00543
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.081
PM7_LUMO_Energy_ev	-0.063
PM7_COSMO_Area_square_ang	294.96
PM7_COSMO_Volue_cubic_ang	346.41
PM7_Electron_Affinity_ev	0.063
PM7_Ionization_Energy_ev	9.081
PM7_Energy_Gap_ev	9.018
PM7_Global_Hardness_ev	4.509
PM7_Global_Softness_ev	0.22177866489243736
PM7_Chemical_Potential_ev	-4.572
PM7_Electronigativity_ev	4.572
PM7_Back_Donation_Energy_ev	-1.12725
PM7_Electrophilicity_ev	2.317940119760479
OPENEYE_Name	(4~{a}~{S},4~{b}~{R},10~{b}~{S},12~{a}~{S})-8-hydroxy-12~{a}-methyl-4,4~{a},4~{b},5,6,10~{b},11,12-octahydro-3~{H}-naphtho[2,1-f]chromen-2-one
SMILES	c1cc(cc2c1C3CCC4(C(C3CC2)CCC(=O)O4)C)O
Canonical_SMILES	O=C1CC[C@@H]2[C@](O1)(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O
InChI	1/C18H22O3/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(20)21-18/h3,5,10,14-16,19H,2,4,6-9H2,1H3
InChI_3D	1S/C18H22O3/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(20)21-18/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
AuxInfo	1/0/N:18,8,2,10,1,11,9,12,13,3,5,6,4,14,15,16,7,17,21,19,20/rA:43cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s5;s7;s8;s9;;s12;s4s12;s10s14;s11s15;s13s16;s17;d7;s7s17;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s18;s18;s18;s21;/rC:.8755,1.5228,0;.0014,1.016,0;.8777,-.5071,0;1.7541,1.0205,0;1.755,.0051,0;;6.0953,2.5587,0;2.6335,-.4996,0;6.1038,1.5495,0;3.5115,.0098,0;5.2358,1.0428,0;2.6175,2.5304,0;3.4803,3.0415,0;2.6265,1.5291,0;3.5013,1.0306,0;4.3646,1.54,0;4.3609,2.5455,0;4.3455,4.2954,0;6.9569,3.0663,0;5.2235,3.0515,0;-.8664,-.4993,0;.874,2.0228,0;-.4317,1.2659,0;.8788,-1.0071,0;2.9557,-.8819,0;2.3129,-.8833,0;6.5956,1.6399,0;6.2776,1.0807,0;4.0033,.1003,0;3.6847,-.4592,0;5.5591,.6613,0;4.9163,.6582,0;2.126,2.4388,0;2.4416,2.9984,0;3.1547,3.421,0;3.7975,3.428,0;3.0577,1.7823,0;3.0703,.7772,0;4.7965,1.7919,0;3.8456,4.291,0;4.8455,4.2998,0;4.3412,4.7954,0;-.8669,-.9993,0;
Duplicates	ChEBI34747
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34747.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34747.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34747.sdf