CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6699 (2985)

Formula C₁₇H₂₂O₅

MW 306.36

InChIKey SYTRJRUSWMMZLV-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 0.34

logP 1.753

PSA 72.83

MR 80.3128

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.93986

PM7_Total_Energy_ev -3861.92474

PM7_Electronic_Energy_ev -29998.07764

PM7_Dipole_Debye 3.83948

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.145

PM7_LUMO_Energy_ev -0.16

PM7_COSMO_Area_square_ang 311.06

PM7_COSMO_Volue_cubic_ang 370.73

PM7_Electron_Affinity_ev 0.16

PM7_Ionization_Energy_ev 9.145

PM7_Energy_Gap_ev 8.985

PM7_Global_Hardness_ev 4.4925

PM7_Global_Softness_ev 0.22259321090706732

PM7_Chemical_Potential_ev -4.6525

PM7_Electronigativity_ev 4.6525

PM7_Back_Donation_Energy_ev -1.123125

PM7_Electrophilicity_ev 2.4090991930996104

OPENEYE_Name [(3~{S},3~{a}~{R},4~{S},9~{R},9~{a}~{S},9~{b}~{S})-9-hydroxy-3,6,9-trimethyl-2-oxo-3,3~{a},4,5,9~{a},9~{b}-hexahydroazuleno[4,5-b]furan-4-yl] acetate

SMILES C1=CC(C2C1=C(CC(C3C2OC(=O)C3C)OC(=O)C)C)(C)O

Canonical_SMILES CC(=O)O[C@H]1CC(=C2[C@@H]([C@@H]3[C@@H]1[C@H](C)C(=O)O3)[C@](C=C2)(C)O)C

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

InChI_3D 1S/C17H22O5/c1-8-7-12(21-10(3)18)13-9(2)16(19)22-15(13)14-11(8)5-6-17(14,4)20/h5-6,9,12-15,20H,7H2,1-4H3/t9-,12-,13+,14-,15-,17+/m0/s1

AuxInfo 1/0/N:14,16,15,17,1,2,7,4,9,6,3,12,10,8,11,5,13,19,18,21,22,20/rA:44cCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;;;s4;s3;s5;s9;s8s10;s7s10;s2s8;s4;s6;s9;s13;d5;d6;s5s11;s13;s6s12;s1;s2;s7;s7;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s21;/rC:-2.0725,-1.7898,0;-2.019,-2.8023,0;-1.1263,-1.4261,0;-.9097,-.4394,0;2.0502,-2.7917,0;2.2476,1.5771,0;;-.4879,-2.2137,0;2.0965,-1.7773,0;1.1461,-1.4195,0;.5121,-2.2129,0;.9159,-.4326,0;-1.0396,-3.064,0;-1.6945,.1804,0;2.4637,2.5535,0;3.8267,-2.0396,0;-.1484,-3.5175,0;2.8315,-3.4158,0;2.9852,.9018,0;1.0708,-3.0611,0;-1.3974,-3.9978,0;1.294,1.2761,0;-2.492,-1.5177,0;-2.4074,-3.1172,0;-.313,.3899,0;.3096,.3926,0;-.2729,-1.7623,0;2.2227,-1.2935,0;.6584,-1.3092,0;1.0116,-2.2358,0;1.4159,-.4298,0;-2.0044,-.212,0;-1.3846,.5728,0;-2.0869,.4903,0;2.9519,2.4455,0;1.9755,2.6615,0;2.5717,3.0417,0;3.9017,-1.5452,0;3.7518,-2.5339,0;4.3211,-2.1145,0;.0784,-3.0719,0;-.3751,-3.9632,0;.2973,-3.7443,0;-1.8912,-4.0763,0;

Duplicates ChEBI6699

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6699.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6699.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6699.sdf

Formula	C₁₇H₂₂O₅
MW	306.36
InChIKey	SYTRJRUSWMMZLV-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	0.34
logP	1.753
PSA	72.83
MR	80.3128
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.93986
PM7_Total_Energy_ev	-3861.92474
PM7_Electronic_Energy_ev	-29998.07764
PM7_Dipole_Debye	3.83948
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.145
PM7_LUMO_Energy_ev	-0.16
PM7_COSMO_Area_square_ang	311.06
PM7_COSMO_Volue_cubic_ang	370.73
PM7_Electron_Affinity_ev	0.16
PM7_Ionization_Energy_ev	9.145
PM7_Energy_Gap_ev	8.985
PM7_Global_Hardness_ev	4.4925
PM7_Global_Softness_ev	0.22259321090706732
PM7_Chemical_Potential_ev	-4.6525
PM7_Electronigativity_ev	4.6525
PM7_Back_Donation_Energy_ev	-1.123125
PM7_Electrophilicity_ev	2.4090991930996104
OPENEYE_Name	[(3~{S},3~{a}~{R},4~{S},9~{R},9~{a}~{S},9~{b}~{S})-9-hydroxy-3,6,9-trimethyl-2-oxo-3,3~{a},4,5,9~{a},9~{b}-hexahydroazuleno[4,5-b]furan-4-yl] acetate
SMILES	C1=CC(C2C1=C(CC(C3C2OC(=O)C3C)OC(=O)C)C)(C)O
Canonical_SMILES	CC(=O)O[C@H]1CC(=C2[C@@H]([C@@H]3[C@@H]1[C@H](C)C(=O)O3)[C@](C=C2)(C)O)C
InChI	1/C17H22O5/c1-8-7-12(21-10(3)18)13-9(2)16(19)22-15(13)14-11(8)5-6-17(14,4)20/h5-6,9,12-15,20H,7H2,1-4H3
InChI_3D	1S/C17H22O5/c1-8-7-12(21-10(3)18)13-9(2)16(19)22-15(13)14-11(8)5-6-17(14,4)20/h5-6,9,12-15,20H,7H2,1-4H3/t9-,12-,13+,14-,15-,17+/m0/s1
AuxInfo	1/0/N:14,16,15,17,1,2,7,4,9,6,3,12,10,8,11,5,13,19,18,21,22,20/rA:44cCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;;;s4;s3;s5;s9;s8s10;s7s10;s2s8;s4;s6;s9;s13;d5;d6;s5s11;s13;s6s12;s1;s2;s7;s7;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s21;/rC:-2.0725,-1.7898,0;-2.019,-2.8023,0;-1.1263,-1.4261,0;-.9097,-.4394,0;2.0502,-2.7917,0;2.2476,1.5771,0;;-.4879,-2.2137,0;2.0965,-1.7773,0;1.1461,-1.4195,0;.5121,-2.2129,0;.9159,-.4326,0;-1.0396,-3.064,0;-1.6945,.1804,0;2.4637,2.5535,0;3.8267,-2.0396,0;-.1484,-3.5175,0;2.8315,-3.4158,0;2.9852,.9018,0;1.0708,-3.0611,0;-1.3974,-3.9978,0;1.294,1.2761,0;-2.492,-1.5177,0;-2.4074,-3.1172,0;-.313,.3899,0;.3096,.3926,0;-.2729,-1.7623,0;2.2227,-1.2935,0;.6584,-1.3092,0;1.0116,-2.2358,0;1.4159,-.4298,0;-2.0044,-.212,0;-1.3846,.5728,0;-2.0869,.4903,0;2.9519,2.4455,0;1.9755,2.6615,0;2.5717,3.0417,0;3.9017,-1.5452,0;3.7518,-2.5339,0;4.3211,-2.1145,0;.0784,-3.0719,0;-.3751,-3.9632,0;.2973,-3.7443,0;-1.8912,-4.0763,0;
Duplicates	ChEBI6699
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6699.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6699.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6699.sdf