CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3206 (1107)

Formula C₁₇H₂₄O₃

MW 276.37

InChIKey SXWKLEULMBLXJM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.59

logP 3.4458

PSA 43.37

MR 79.882

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.62863

PM7_Total_Energy_ev -3297.31571

PM7_Electronic_Energy_ev -26101.49788

PM7_Dipole_Debye 3.92732

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.726

PM7_LUMO_Energy_ev 0.113

PM7_COSMO_Area_square_ang 295.41

PM7_COSMO_Volue_cubic_ang 370.43

PM7_Electron_Affinity_ev -0.113

PM7_Ionization_Energy_ev 9.726

PM7_Energy_Gap_ev 9.839

PM7_Global_Hardness_ev 4.9195

PM7_Global_Softness_ev 0.20327269031405631

PM7_Chemical_Potential_ev -4.8065

PM7_Electronigativity_ev 4.8065

PM7_Back_Donation_Energy_ev -1.229875

PM7_Electrophilicity_ev 2.3480477944913103

OPENEYE_Name [(1~{R},2~{R},4~{E},9~{S})-4,11,11-trimethyl-8-methylene-3-oxo-2-bicyclo[7.2.0]undec-4-enyl] acetate

SMILES C1=C(C(=O)C(C2C(C(=C)CC1)CC2(C)C)OC(=O)C)C

Canonical_SMILES CC(=O)O[C@H]1C(=O)/C(=C/CCC(=C)[C@@H]2[C@@H]1C(C2)(C)C)/C

InChI 1/C17H24O3/c1-10-7-6-8-11(2)15(19)16(20-12(3)18)14-13(10)9-17(14,4)5/h8,13-14,16H,1,6-7,9H2,2-5H3

InChI_3D 1S/C17H24O3/c1-10-7-6-8-11(2)15(19)16(20-12(3)18)14-13(10)9-17(14,4)5/h8,13-14,16H,1,6-7,9H2,2-5H3/b11-8+/t13-,14+,16-/m1/s1

AuxInfo 1/0/N:5,14,15,16,17,7,8,1,9,4,2,6,11,12,3,10,13,19,18,20/E:(4,5)/rA:44cCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s2;;d4;;s1;s4s7;;s3;s4s9;s10s11;s9s12;s2;s6;s13;s13;d3;d6;s6s10;s1;s5;s5;s7;s7;s8;s8;s9;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;-.766,-.6428,0;-.9397,-1.6276,0;1.9397,-1.6276,0;2.9245,-1.8012,0;-1.3915,-3.9407,0;1,0,0;1.766,-.6428,0;1.7817,-3.4333,0;-.4397,-2.4936,0;1.4397,-2.4936,0;.5,-2.8356,0;.842,-3.7753,0;-1.6321,-.1428,0;-2.227,-3.3912,0;1.4406,-5.4198,0;-.0977,-4.1174,0;-1.9245,-1.8012,0;-1.4496,-4.939,0;-.4978,-3.4919,0;-.171,.4698,0;3.2459,-1.4182,0;3.0955,-2.2711,0;.8566,.479,0;1.4177,.2748,0;1.9641,-.1837,0;2.2627,-.7008,0;2.2516,-3.2623,0;1.9527,-3.9032,0;-.9262,-2.6089,0;1.1183,-2.1106,0;.9532,-3.047,0;-1.8821,-.5758,0;-1.3821,.2902,0;-2.0651,.1072,0;-2.5017,-3.809,0;-1.9522,-2.9735,0;-2.6447,-3.1165,0;.9707,-5.5908,0;1.9104,-5.2488,0;1.6116,-5.8896,0;.0733,-4.5872,0;-.2687,-3.6475,0;-.5675,-4.2884,0;

Duplicates ChEBI3206

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3206.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3206.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3206.sdf

Formula	C₁₇H₂₄O₃
MW	276.37
InChIKey	SXWKLEULMBLXJM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.59
logP	3.4458
PSA	43.37
MR	79.882
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.62863
PM7_Total_Energy_ev	-3297.31571
PM7_Electronic_Energy_ev	-26101.49788
PM7_Dipole_Debye	3.92732
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.726
PM7_LUMO_Energy_ev	0.113
PM7_COSMO_Area_square_ang	295.41
PM7_COSMO_Volue_cubic_ang	370.43
PM7_Electron_Affinity_ev	-0.113
PM7_Ionization_Energy_ev	9.726
PM7_Energy_Gap_ev	9.839
PM7_Global_Hardness_ev	4.9195
PM7_Global_Softness_ev	0.20327269031405631
PM7_Chemical_Potential_ev	-4.8065
PM7_Electronigativity_ev	4.8065
PM7_Back_Donation_Energy_ev	-1.229875
PM7_Electrophilicity_ev	2.3480477944913103
OPENEYE_Name	[(1~{R},2~{R},4~{E},9~{S})-4,11,11-trimethyl-8-methylene-3-oxo-2-bicyclo[7.2.0]undec-4-enyl] acetate
SMILES	C1=C(C(=O)C(C2C(C(=C)CC1)CC2(C)C)OC(=O)C)C
Canonical_SMILES	CC(=O)O[C@H]1C(=O)/C(=C/CCC(=C)[C@@H]2[C@@H]1C(C2)(C)C)/C
InChI	1/C17H24O3/c1-10-7-6-8-11(2)15(19)16(20-12(3)18)14-13(10)9-17(14,4)5/h8,13-14,16H,1,6-7,9H2,2-5H3
InChI_3D	1S/C17H24O3/c1-10-7-6-8-11(2)15(19)16(20-12(3)18)14-13(10)9-17(14,4)5/h8,13-14,16H,1,6-7,9H2,2-5H3/b11-8+/t13-,14+,16-/m1/s1
AuxInfo	1/0/N:5,14,15,16,17,7,8,1,9,4,2,6,11,12,3,10,13,19,18,20/E:(4,5)/rA:44cCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s2;;d4;;s1;s4s7;;s3;s4s9;s10s11;s9s12;s2;s6;s13;s13;d3;d6;s6s10;s1;s5;s5;s7;s7;s8;s8;s9;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;-.766,-.6428,0;-.9397,-1.6276,0;1.9397,-1.6276,0;2.9245,-1.8012,0;-1.3915,-3.9407,0;1,0,0;1.766,-.6428,0;1.7817,-3.4333,0;-.4397,-2.4936,0;1.4397,-2.4936,0;.5,-2.8356,0;.842,-3.7753,0;-1.6321,-.1428,0;-2.227,-3.3912,0;1.4406,-5.4198,0;-.0977,-4.1174,0;-1.9245,-1.8012,0;-1.4496,-4.939,0;-.4978,-3.4919,0;-.171,.4698,0;3.2459,-1.4182,0;3.0955,-2.2711,0;.8566,.479,0;1.4177,.2748,0;1.9641,-.1837,0;2.2627,-.7008,0;2.2516,-3.2623,0;1.9527,-3.9032,0;-.9262,-2.6089,0;1.1183,-2.1106,0;.9532,-3.047,0;-1.8821,-.5758,0;-1.3821,.2902,0;-2.0651,.1072,0;-2.5017,-3.809,0;-1.9522,-2.9735,0;-2.6447,-3.1165,0;.9707,-5.5908,0;1.9104,-5.2488,0;1.6116,-5.8896,0;.0733,-4.5872,0;-.2687,-3.6475,0;-.5675,-4.2884,0;
Duplicates	ChEBI3206
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3206.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3206.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3206.sdf