CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5240 (2217)

Formula C₁₇H₂₂O₅

MW 306.36

InChIKey UTPGJEROJZHISI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.82

logP 1.753

PSA 72.83

MR 80.3128

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.87181

PM7_Total_Energy_ev -3861.71714

PM7_Electronic_Energy_ev -29706.71462

PM7_Dipole_Debye 4.83611

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.839

PM7_LUMO_Energy_ev -0.214

PM7_COSMO_Area_square_ang 313.9

PM7_COSMO_Volue_cubic_ang 374.35

PM7_Electron_Affinity_ev 0.214

PM7_Ionization_Energy_ev 9.839

PM7_Energy_Gap_ev 9.625

PM7_Global_Hardness_ev 4.8125

PM7_Global_Softness_ev 0.2077922077922078

PM7_Chemical_Potential_ev -5.0265

PM7_Electronigativity_ev 5.0265

PM7_Back_Donation_Energy_ev -1.203125

PM7_Electrophilicity_ev 2.625008025974026

OPENEYE_Name [(3~{a}~{S},5~{a}~{S},6~{S},8~{R},8~{a}~{R},9~{a}~{R})-8-hydroxy-5,8-dimethyl-1-methylene-2-oxo-5~{a},6,7,8~{a},9,9~{a}-hexahydro-3~{a}~{H}-azuleno[6,5-b]furan-6-yl] acetate

SMILES C1=C(C2C(CC3C1OC(=O)C3=C)C(CC2OC(=O)C)(C)O)C

Canonical_SMILES CC(=O)O[C@H]1C[C@@]([C@H]2[C@H]1C(=C[C@H]1[C@H](C2)C(=C)C(=O)O1)C)(C)O

InChI 1/C17H22O5/c1-8-5-13-11(9(2)16(19)22-13)6-12-15(8)14(21-10(3)18)7-17(12,4)20/h5,11-15,20H,2,6-7H2,1,3-4H3

InChI_3D 1S/C17H22O5/c1-8-5-13-11(9(2)16(19)22-13)6-12-15(8)14(21-10(3)18)7-17(12,4)20/h5,11-15,20H,2,6-7H2,1,3-4H3/t11-,12-,13+,14+,15-,17-/m1/s1

AuxInfo 1/0/N:15,5,16,17,1,7,8,2,3,6,11,12,9,13,10,4,14,19,18,21,22,20/rA:44cCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;d3;;;;s1;s2;s3s7s9;s7s10;s8s10;s8s12;s2;s6;s14;d4;d6;s4s9;s14;s6s13;s1;s5;s5;s7;s7;s8;s8;s9;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s21;/rC:2.0214,1.631,0;3.0214,1.6323,0;.7623,-.6595,0;;.6774,-1.6559,0;5.1987,2.5989,0;2.5347,-.5681,0;5.0616,.0312,0;1.3962,.8431,0;3.6524,.8536,0;1.6252,-.1385,0;3.438,-.1317,0;4.6557,.9542,0;4.3089,-.6401,0;3.7735,3.2124,0;6.1483,2.2854,0;5.0489,-1.3128,0;-.9739,-.2271,0;4.9954,3.5781,0;.3919,.9288,0;3.2735,-2.0509,0;4.4524,1.9333,0;1.8036,2.0811,0;1.0876,-1.9418,0;.2247,-1.8682,0;2.8477,-.958,0;2.2251,-.9607,0;5.4958,.2792,0;5.3536,-.3747,0;1.8841,.7336,0;3.166,.738,0;1.1645,.0558,0;3.8957,.0695,0;5.1319,1.1065,0;4.225,2.9975,0;3.322,3.4273,0;3.9884,3.6639,0;6.305,2.7602,0;5.9915,1.8106,0;6.6231,2.1287,0;5.3852,-.9428,0;4.7125,-1.6827,0;5.4188,-1.6491,0;3.4747,-2.5087,0;

Duplicates ChEBI5240

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5240.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5240.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5240.sdf

Formula	C₁₇H₂₂O₅
MW	306.36
InChIKey	UTPGJEROJZHISI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.82
logP	1.753
PSA	72.83
MR	80.3128
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.87181
PM7_Total_Energy_ev	-3861.71714
PM7_Electronic_Energy_ev	-29706.71462
PM7_Dipole_Debye	4.83611
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.839
PM7_LUMO_Energy_ev	-0.214
PM7_COSMO_Area_square_ang	313.9
PM7_COSMO_Volue_cubic_ang	374.35
PM7_Electron_Affinity_ev	0.214
PM7_Ionization_Energy_ev	9.839
PM7_Energy_Gap_ev	9.625
PM7_Global_Hardness_ev	4.8125
PM7_Global_Softness_ev	0.2077922077922078
PM7_Chemical_Potential_ev	-5.0265
PM7_Electronigativity_ev	5.0265
PM7_Back_Donation_Energy_ev	-1.203125
PM7_Electrophilicity_ev	2.625008025974026
OPENEYE_Name	[(3~{a}~{S},5~{a}~{S},6~{S},8~{R},8~{a}~{R},9~{a}~{R})-8-hydroxy-5,8-dimethyl-1-methylene-2-oxo-5~{a},6,7,8~{a},9,9~{a}-hexahydro-3~{a}~{H}-azuleno[6,5-b]furan-6-yl] acetate
SMILES	C1=C(C2C(CC3C1OC(=O)C3=C)C(CC2OC(=O)C)(C)O)C
Canonical_SMILES	CC(=O)O[C@H]1C[C@@]([C@H]2[C@H]1C(=C[C@H]1[C@H](C2)C(=C)C(=O)O1)C)(C)O
InChI	1/C17H22O5/c1-8-5-13-11(9(2)16(19)22-13)6-12-15(8)14(21-10(3)18)7-17(12,4)20/h5,11-15,20H,2,6-7H2,1,3-4H3
InChI_3D	1S/C17H22O5/c1-8-5-13-11(9(2)16(19)22-13)6-12-15(8)14(21-10(3)18)7-17(12,4)20/h5,11-15,20H,2,6-7H2,1,3-4H3/t11-,12-,13+,14+,15-,17-/m1/s1
AuxInfo	1/0/N:15,5,16,17,1,7,8,2,3,6,11,12,9,13,10,4,14,19,18,21,22,20/rA:44cCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;d3;;;;s1;s2;s3s7s9;s7s10;s8s10;s8s12;s2;s6;s14;d4;d6;s4s9;s14;s6s13;s1;s5;s5;s7;s7;s8;s8;s9;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s21;/rC:2.0214,1.631,0;3.0214,1.6323,0;.7623,-.6595,0;;.6774,-1.6559,0;5.1987,2.5989,0;2.5347,-.5681,0;5.0616,.0312,0;1.3962,.8431,0;3.6524,.8536,0;1.6252,-.1385,0;3.438,-.1317,0;4.6557,.9542,0;4.3089,-.6401,0;3.7735,3.2124,0;6.1483,2.2854,0;5.0489,-1.3128,0;-.9739,-.2271,0;4.9954,3.5781,0;.3919,.9288,0;3.2735,-2.0509,0;4.4524,1.9333,0;1.8036,2.0811,0;1.0876,-1.9418,0;.2247,-1.8682,0;2.8477,-.958,0;2.2251,-.9607,0;5.4958,.2792,0;5.3536,-.3747,0;1.8841,.7336,0;3.166,.738,0;1.1645,.0558,0;3.8957,.0695,0;5.1319,1.1065,0;4.225,2.9975,0;3.322,3.4273,0;3.9884,3.6639,0;6.305,2.7602,0;5.9915,1.8106,0;6.6231,2.1287,0;5.3852,-.9428,0;4.7125,-1.6827,0;5.4188,-1.6491,0;3.4747,-2.5087,0;
Duplicates	ChEBI5240
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5240.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5240.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5240.sdf