CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17206 (6217)

Formula C₂₁H₂₈O₃

MW 328.45

InChIKey FFMULFMLARAIRH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.5

logP 3.8548

PSA 46.67

MR 93.02

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.05161

PM7_Total_Energy_ev -3843.19793

PM7_Electronic_Energy_ev -33640.44451

PM7_Dipole_Debye 3.40583

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.838

PM7_LUMO_Energy_ev -0.107

PM7_COSMO_Area_square_ang 327.72

PM7_COSMO_Volue_cubic_ang 416.79

PM7_Electron_Affinity_ev 0.107

PM7_Ionization_Energy_ev 9.838

PM7_Energy_Gap_ev 9.731

PM7_Global_Hardness_ev 4.8655

PM7_Global_Softness_ev 0.2055287226389888

PM7_Chemical_Potential_ev -4.9725

PM7_Electronigativity_ev 4.9725

PM7_Back_Donation_Energy_ev -1.216375

PM7_Electrophilicity_ev 2.540926549172747

OPENEYE_Name (1~{R},2~{S},10~{S},11~{S},14~{S},15~{S},17~{R})-14-acetyl-2,15-dimethyl-18-oxapentacyclo[8.8.0.0^{1,17}.0^{2,7}.0^{11,15}]octadec-6-en-5-one

SMILES C1=C2CCC3C4CCC(C4(CC5C3(C2(CCC1=O)C)O5)C)C(=O)C

Canonical_SMILES O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@]32O[C@@H]3C[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C

InChI 1/C21H28O3/c1-12(22)15-6-7-16-17-5-4-13-10-14(23)8-9-20(13,3)21(17)18(24-21)11-19(15,16)2/h10,15-18H,4-9,11H2,1-3H3

InChI_3D 1S/C21H28O3/c1-12(22)15-6-7-16-17-5-4-13-10-14(23)8-9-20(13,3)21(17)18(24-21)11-19(15,16)2/h10,15-18H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19-,20+,21+/m1/s1

AuxInfo 1/0/N:19,21,20,5,7,9,10,6,8,1,11,4,2,3,12,14,13,15,17,16,18,23,22,24/rA:52cCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s3;s5;s6;;s9;;s4s9;s7;s10s13;s11;s2s8;s11s12s14;s13s15s16;s4;s16;s17;d3;d4;s15s18;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:.8683,-.5072,0;1.7464,-.0048,0;;6.8571,3.635,0;2.6108,-.5106,0;.0051,1.011,0;3.4865,-.015,0;.8785,1.515,0;5.9088,1.9618,0;5.3097,1.1592,0;3.5103,2.9962,0;5.3305,2.7795,0;3.4864,.9897,0;4.3612,1.481,0;2.6306,2.5057,0;1.7523,1.0022,0;4.3741,2.4824,0;2.6193,1.5004,0;6.87,4.6349,0;.8831,.5078,0;3.5017,1.9936,0;-.8685,-.4956,0;7.7167,3.1239,0;1.7542,2.0129,0;.8661,-1.0072,0;2.9292,-.8961,0;2.2868,-.8914,0;-.4876,.9259,0;-.165,1.4812,0;3.9791,.0704,0;3.6548,-.4858,0;.5581,1.8988,0;1.2017,1.8965,0;6.2846,2.2916,0;6.276,1.6225,0;5.7394,.9036,0;5.1004,.7051,0;3.1944,3.3838,0;3.8369,3.3748,0;5.133,3.2389,0;3.0523,.7416,0;4.4073,.9831,0;2.3863,2.942,0;6.37,4.6413,0;7.3699,4.6285,0;6.8764,5.1349,0;.6359,.9424,0;1.1302,.0732,0;.4484,.2606,0;3.2573,2.4299,0;3.7461,1.5574,0;3.0655,1.7493,0;

Duplicates ChEBI17206

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17206.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17206.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17206.sdf

Formula	C₂₁H₂₈O₃
MW	328.45
InChIKey	FFMULFMLARAIRH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.5
logP	3.8548
PSA	46.67
MR	93.02
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.05161
PM7_Total_Energy_ev	-3843.19793
PM7_Electronic_Energy_ev	-33640.44451
PM7_Dipole_Debye	3.40583
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.838
PM7_LUMO_Energy_ev	-0.107
PM7_COSMO_Area_square_ang	327.72
PM7_COSMO_Volue_cubic_ang	416.79
PM7_Electron_Affinity_ev	0.107
PM7_Ionization_Energy_ev	9.838
PM7_Energy_Gap_ev	9.731
PM7_Global_Hardness_ev	4.8655
PM7_Global_Softness_ev	0.2055287226389888
PM7_Chemical_Potential_ev	-4.9725
PM7_Electronigativity_ev	4.9725
PM7_Back_Donation_Energy_ev	-1.216375
PM7_Electrophilicity_ev	2.540926549172747
OPENEYE_Name	(1~{R},2~{S},10~{S},11~{S},14~{S},15~{S},17~{R})-14-acetyl-2,15-dimethyl-18-oxapentacyclo[8.8.0.0^{1,17}.0^{2,7}.0^{11,15}]octadec-6-en-5-one
SMILES	C1=C2CCC3C4CCC(C4(CC5C3(C2(CCC1=O)C)O5)C)C(=O)C
Canonical_SMILES	O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@]32O[C@@H]3C[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C
InChI	1/C21H28O3/c1-12(22)15-6-7-16-17-5-4-13-10-14(23)8-9-20(13,3)21(17)18(24-21)11-19(15,16)2/h10,15-18H,4-9,11H2,1-3H3
InChI_3D	1S/C21H28O3/c1-12(22)15-6-7-16-17-5-4-13-10-14(23)8-9-20(13,3)21(17)18(24-21)11-19(15,16)2/h10,15-18H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19-,20+,21+/m1/s1
AuxInfo	1/0/N:19,21,20,5,7,9,10,6,8,1,11,4,2,3,12,14,13,15,17,16,18,23,22,24/rA:52cCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s3;s5;s6;;s9;;s4s9;s7;s10s13;s11;s2s8;s11s12s14;s13s15s16;s4;s16;s17;d3;d4;s15s18;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:.8683,-.5072,0;1.7464,-.0048,0;;6.8571,3.635,0;2.6108,-.5106,0;.0051,1.011,0;3.4865,-.015,0;.8785,1.515,0;5.9088,1.9618,0;5.3097,1.1592,0;3.5103,2.9962,0;5.3305,2.7795,0;3.4864,.9897,0;4.3612,1.481,0;2.6306,2.5057,0;1.7523,1.0022,0;4.3741,2.4824,0;2.6193,1.5004,0;6.87,4.6349,0;.8831,.5078,0;3.5017,1.9936,0;-.8685,-.4956,0;7.7167,3.1239,0;1.7542,2.0129,0;.8661,-1.0072,0;2.9292,-.8961,0;2.2868,-.8914,0;-.4876,.9259,0;-.165,1.4812,0;3.9791,.0704,0;3.6548,-.4858,0;.5581,1.8988,0;1.2017,1.8965,0;6.2846,2.2916,0;6.276,1.6225,0;5.7394,.9036,0;5.1004,.7051,0;3.1944,3.3838,0;3.8369,3.3748,0;5.133,3.2389,0;3.0523,.7416,0;4.4073,.9831,0;2.3863,2.942,0;6.37,4.6413,0;7.3699,4.6285,0;6.8764,5.1349,0;.6359,.9424,0;1.1302,.0732,0;.4484,.2606,0;3.2573,2.4299,0;3.7461,1.5574,0;3.0655,1.7493,0;
Duplicates	ChEBI17206
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17206.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17206.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17206.sdf