CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9688 (4453)

Formula C₁₇H₂₄O₄

MW 292.37

InChIKey HNEGCRMUYSKRRR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.82

logP 2.6109

PSA 48.06

MR 77.876

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.7103

PM7_Total_Energy_ev -3592.41

PM7_Electronic_Energy_ev -29063.54128

PM7_Dipole_Debye 2.85085

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.407

PM7_LUMO_Energy_ev 0.911

PM7_COSMO_Area_square_ang 295.23

PM7_COSMO_Volue_cubic_ang 359.22

PM7_Electron_Affinity_ev -0.911

PM7_Ionization_Energy_ev 9.407

PM7_Energy_Gap_ev 10.318

PM7_Global_Hardness_ev 5.159

PM7_Global_Softness_ev 0.1938360147315371

PM7_Chemical_Potential_ev -4.248

PM7_Electronigativity_ev 4.248

PM7_Back_Donation_Energy_ev -1.28975

PM7_Electrophilicity_ev 1.748934289591006

OPENEYE_Name [(1~{S},2~{R},7~{R},9~{R},11~{R},12~{R})-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.0^{2,7}]dodec-5-ene-12,2'-oxirane]-11-yl] acetate

SMILES C1=C(CCC2(C1OC3CC(C2(C34CO4)C)OC(=O)C)C)C

Canonical_SMILES CC(=O)O[C@@H]1C[C@@H]2[C@]3([C@@]1(C)[C@@]1(C)CCC(=C[C@H]1O2)C)OC3

InChI 1/C17H24O4/c1-10-5-6-15(3)12(7-10)21-14-8-13(20-11(2)18)16(15,4)17(14)9-19-17/h7,12-14H,5-6,8-9H2,1-4H3

InChI_3D 1S/C17H24O4/c1-10-5-6-15(3)12(7-10)21-14-8-13(20-11(2)18)16(15,4)17(14)9-19-17/h7,12-14H,5-6,8-9H2,1-4H3/t12-,13-,14-,15+,16-,17-/m1/s1

AuxInfo 1/0/N:14,15,16,17,4,5,1,6,7,2,3,8,10,9,11,12,13,18,19,21,20/rA:45cCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2;s4;;;s1;s6;s6;s5s8;s10s11;s7s9s12;s2;s3;s11;s12;d3;s7s13;s8s9;s3s10;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:-.5567,.9686,0;;-.3038,1.5296,0;-.5575,-.9657,0;-1.6717,-.9626,0;-2.4187,1.5039,0;-4.8876,.4111,0;-1.6686,.9633,0;-3.3473,1.9351,0;-2.4244,.3827,0;-2.2261,-.0023,0;-3.3473,-.0023,0;-3.9136,.966,0;1.75,-.0017,0;.688,1.6576,0;-1.2261,-.0023,0;-4.2181,-1.5203,0;-.9105,2.3245,0;-4.8812,1.532,0;-2.2261,1.9351,0;-.6888,.6067,0;-.3073,1.402,0;-.0878,-1.1371,0;-.6452,-1.4579,0;-1.5858,-1.4552,0;-2.1417,-1.1332,0;-2.275,1.9828,0;-1.9242,1.43,0;-4.7193,-.0597,0;-5.3805,.3271,0;-1.4176,.5309,0;-3.5962,2.3688,0;-2.295,-.1003,0;1.7505,.4983,0;1.7495,-.5017,0;2.25,-.0022,0;.624,2.1535,0;.752,1.1617,0;1.1839,1.7216,0;-1.2261,.4977,0;-1.2261,-.5023,0;-.7261,-.0023,0;-3.7843,-1.7691,0;-4.6518,-1.2715,0;-4.4668,-1.954,0;

Duplicates ChEBI9688

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9688.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9688.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9688.sdf

Formula	C₁₇H₂₄O₄
MW	292.37
InChIKey	HNEGCRMUYSKRRR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.82
logP	2.6109
PSA	48.06
MR	77.876
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.7103
PM7_Total_Energy_ev	-3592.41
PM7_Electronic_Energy_ev	-29063.54128
PM7_Dipole_Debye	2.85085
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.407
PM7_LUMO_Energy_ev	0.911
PM7_COSMO_Area_square_ang	295.23
PM7_COSMO_Volue_cubic_ang	359.22
PM7_Electron_Affinity_ev	-0.911
PM7_Ionization_Energy_ev	9.407
PM7_Energy_Gap_ev	10.318
PM7_Global_Hardness_ev	5.159
PM7_Global_Softness_ev	0.1938360147315371
PM7_Chemical_Potential_ev	-4.248
PM7_Electronigativity_ev	4.248
PM7_Back_Donation_Energy_ev	-1.28975
PM7_Electrophilicity_ev	1.748934289591006
OPENEYE_Name	[(1~{S},2~{R},7~{R},9~{R},11~{R},12~{R})-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.0^{2,7}]dodec-5-ene-12,2'-oxirane]-11-yl] acetate
SMILES	C1=C(CCC2(C1OC3CC(C2(C34CO4)C)OC(=O)C)C)C
Canonical_SMILES	CC(=O)O[C@@H]1C[C@@H]2[C@]3([C@@]1(C)[C@@]1(C)CCC(=C[C@H]1O2)C)OC3
InChI	1/C17H24O4/c1-10-5-6-15(3)12(7-10)21-14-8-13(20-11(2)18)16(15,4)17(14)9-19-17/h7,12-14H,5-6,8-9H2,1-4H3
InChI_3D	1S/C17H24O4/c1-10-5-6-15(3)12(7-10)21-14-8-13(20-11(2)18)16(15,4)17(14)9-19-17/h7,12-14H,5-6,8-9H2,1-4H3/t12-,13-,14-,15+,16-,17-/m1/s1
AuxInfo	1/0/N:14,15,16,17,4,5,1,6,7,2,3,8,10,9,11,12,13,18,19,21,20/rA:45cCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2;s4;;;s1;s6;s6;s5s8;s10s11;s7s9s12;s2;s3;s11;s12;d3;s7s13;s8s9;s3s10;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:-.5567,.9686,0;;-.3038,1.5296,0;-.5575,-.9657,0;-1.6717,-.9626,0;-2.4187,1.5039,0;-4.8876,.4111,0;-1.6686,.9633,0;-3.3473,1.9351,0;-2.4244,.3827,0;-2.2261,-.0023,0;-3.3473,-.0023,0;-3.9136,.966,0;1.75,-.0017,0;.688,1.6576,0;-1.2261,-.0023,0;-4.2181,-1.5203,0;-.9105,2.3245,0;-4.8812,1.532,0;-2.2261,1.9351,0;-.6888,.6067,0;-.3073,1.402,0;-.0878,-1.1371,0;-.6452,-1.4579,0;-1.5858,-1.4552,0;-2.1417,-1.1332,0;-2.275,1.9828,0;-1.9242,1.43,0;-4.7193,-.0597,0;-5.3805,.3271,0;-1.4176,.5309,0;-3.5962,2.3688,0;-2.295,-.1003,0;1.7505,.4983,0;1.7495,-.5017,0;2.25,-.0022,0;.624,2.1535,0;.752,1.1617,0;1.1839,1.7216,0;-1.2261,.4977,0;-1.2261,-.5023,0;-.7261,-.0023,0;-3.7843,-1.7691,0;-4.6518,-1.2715,0;-4.4668,-1.954,0;
Duplicates	ChEBI9688
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9688.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9688.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9688.sdf