CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181602_s0 (97092)

Formula C₂₁H₃₄O₆

MW 382.5

InChIKey GFMGOVRWOOAPMN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 6

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.9

logP 2.3016

PSA 96.22

MR 101.618

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -284.4766

PM7_Total_Energy_ev -4811.09746

PM7_Electronic_Energy_ev -43482.58655

PM7_Dipole_Debye 2.97934

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.877

PM7_LUMO_Energy_ev 0.391

PM7_COSMO_Area_square_ang 385.99

PM7_COSMO_Volue_cubic_ang 475.56

PM7_Electron_Affinity_ev -0.391

PM7_Ionization_Energy_ev 9.877

PM7_Energy_Gap_ev 10.268

PM7_Global_Hardness_ev 5.134

PM7_Global_Softness_ev 0.19477989871445267

PM7_Chemical_Potential_ev -4.743

PM7_Electronigativity_ev 4.743

PM7_Back_Donation_Energy_ev -1.2835

PM7_Electrophilicity_ev 2.190889072847682

OPENEYE_Name [(1~{R},5~{R},5~{a}~{R},9~{S},9~{a}~{S},9~{b}~{S})-1,9,9~{b}-trihydroxy-6,6,9~{a}-trimethyl-3,5,5~{a},7,8,9-hexahydro-1~{H}-benzo[e]isobenzofuran-5-yl] hexanoate

SMILES C1=C2COC(C2(C3(C(C1OC(=O)CCCCC)C(CCC3O)(C)C)C)O)O

Canonical_SMILES CCCCCC(=O)O[C@@H]1C=C2CO[C@H]([C@]2([C@]2([C@H]1C(C)(C)CC[C@@H]2O)C)O)O

InChI 1/C21H34O6/c1-5-6-7-8-16(23)27-14-11-13-12-26-18(24)21(13,25)20(4)15(22)9-10-19(2,3)17(14)20/h11,14-15,17-18,22,24-25H,5-10,12H2,1-4H3

InChI_3D 1S/C21H34O6/c1-5-6-7-8-16(23)27-14-11-13-12-26-18(24)21(13,25)20(4)15(22)9-10-19(2,3)17(14)20/h11,14-15,17-18,22,24-25H,5-10,12H2,1-4H3/t14-,15+,17-,18-,20-,21-/m1/s1

AuxInfo 1/0/N:17,15,16,14,19,21,20,18,5,6,1,4,2,7,9,3,8,10,13,12,11,24,22,25,26,23,27/E:(2,3)/rA:61cCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2;;s5;s1;s7;s5;;s2s10;s8s9s11;s6s8;s12;s13;s13;;s3;s17;s18;s19s20;d3;s4s10;s9;s10;s11;s3s7;s1;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;s25;s26;/rC:3.4748,.0022,0;3.4726,1.0054,0;3.3853,-2.7796,0;4.224,1.6775,0;0,1.0056,0;;2.6038,-.4989,0;1.7371,0,0;.8679,1.5134,0;2.814,2.4976,0;2.6012,1.5124,0;1.7358,1.0056,0;.8679,-.4978,0;.8687,.5075,0;1.9909,-1.8399,0;-.256,-1.8392,0;6.597,-6.6117,0;4.0277,-3.5461,0;5.9547,-5.8453,0;4.67,-4.3125,0;5.3123,-5.0789,0;2.4004,-2.9527,0;3.817,2.5999,0;-.2596,2.8518,0;2.8171,3.4976,0;3.5161,1.9161,0;3.7279,-1.8401,0;3.9079,-.2477,0;4.6578,1.9261,0;4.5166,1.272,0;-.4922,.9178,0;-.1728,1.4748,0;-.1701,-.4702,0;-.4925,.0864,0;2.2825,-.882,0;2.1698,.2506,0;1.19,1.8958,0;2.3169,2.5515,0;1.1177,.074,0;.6196,.9411,0;.4351,.2585,0;2.3744,-1.5191,0;1.6075,-2.1608,0;2.3118,-2.2234,0;.1273,-2.1603,0;-.6393,-1.5181,0;-.5771,-2.2225,0;6.2138,-6.9329,0;6.9802,-6.2906,0;6.9182,-6.995,0;3.6444,-3.8672,0;4.4109,-3.2249,0;6.3379,-5.5242,0;5.5715,-6.1665,0;4.2868,-4.6336,0;5.0532,-3.9913,0;5.6955,-4.7577,0;4.9291,-5.4001,0;-.0895,3.322,0;3.2509,3.7462,0;3.57,2.4132,0;

Duplicates ChEBI181602_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181602_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181602_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181602_s0.sdf

Formula	C₂₁H₃₄O₆
MW	382.5
InChIKey	GFMGOVRWOOAPMN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	6
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.9
logP	2.3016
PSA	96.22
MR	101.618
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-284.4766
PM7_Total_Energy_ev	-4811.09746
PM7_Electronic_Energy_ev	-43482.58655
PM7_Dipole_Debye	2.97934
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.877
PM7_LUMO_Energy_ev	0.391
PM7_COSMO_Area_square_ang	385.99
PM7_COSMO_Volue_cubic_ang	475.56
PM7_Electron_Affinity_ev	-0.391
PM7_Ionization_Energy_ev	9.877
PM7_Energy_Gap_ev	10.268
PM7_Global_Hardness_ev	5.134
PM7_Global_Softness_ev	0.19477989871445267
PM7_Chemical_Potential_ev	-4.743
PM7_Electronigativity_ev	4.743
PM7_Back_Donation_Energy_ev	-1.2835
PM7_Electrophilicity_ev	2.190889072847682
OPENEYE_Name	[(1~{R},5~{R},5~{a}~{R},9~{S},9~{a}~{S},9~{b}~{S})-1,9,9~{b}-trihydroxy-6,6,9~{a}-trimethyl-3,5,5~{a},7,8,9-hexahydro-1~{H}-benzo[e]isobenzofuran-5-yl] hexanoate
SMILES	C1=C2COC(C2(C3(C(C1OC(=O)CCCCC)C(CCC3O)(C)C)C)O)O
Canonical_SMILES	CCCCCC(=O)O[C@@H]1C=C2CO[C@H]([C@]2([C@]2([C@H]1C(C)(C)CC[C@@H]2O)C)O)O
InChI	1/C21H34O6/c1-5-6-7-8-16(23)27-14-11-13-12-26-18(24)21(13,25)20(4)15(22)9-10-19(2,3)17(14)20/h11,14-15,17-18,22,24-25H,5-10,12H2,1-4H3
InChI_3D	1S/C21H34O6/c1-5-6-7-8-16(23)27-14-11-13-12-26-18(24)21(13,25)20(4)15(22)9-10-19(2,3)17(14)20/h11,14-15,17-18,22,24-25H,5-10,12H2,1-4H3/t14-,15+,17-,18-,20-,21-/m1/s1
AuxInfo	1/0/N:17,15,16,14,19,21,20,18,5,6,1,4,2,7,9,3,8,10,13,12,11,24,22,25,26,23,27/E:(2,3)/rA:61cCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2;;s5;s1;s7;s5;;s2s10;s8s9s11;s6s8;s12;s13;s13;;s3;s17;s18;s19s20;d3;s4s10;s9;s10;s11;s3s7;s1;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;s25;s26;/rC:3.4748,.0022,0;3.4726,1.0054,0;3.3853,-2.7796,0;4.224,1.6775,0;0,1.0056,0;;2.6038,-.4989,0;1.7371,0,0;.8679,1.5134,0;2.814,2.4976,0;2.6012,1.5124,0;1.7358,1.0056,0;.8679,-.4978,0;.8687,.5075,0;1.9909,-1.8399,0;-.256,-1.8392,0;6.597,-6.6117,0;4.0277,-3.5461,0;5.9547,-5.8453,0;4.67,-4.3125,0;5.3123,-5.0789,0;2.4004,-2.9527,0;3.817,2.5999,0;-.2596,2.8518,0;2.8171,3.4976,0;3.5161,1.9161,0;3.7279,-1.8401,0;3.9079,-.2477,0;4.6578,1.9261,0;4.5166,1.272,0;-.4922,.9178,0;-.1728,1.4748,0;-.1701,-.4702,0;-.4925,.0864,0;2.2825,-.882,0;2.1698,.2506,0;1.19,1.8958,0;2.3169,2.5515,0;1.1177,.074,0;.6196,.9411,0;.4351,.2585,0;2.3744,-1.5191,0;1.6075,-2.1608,0;2.3118,-2.2234,0;.1273,-2.1603,0;-.6393,-1.5181,0;-.5771,-2.2225,0;6.2138,-6.9329,0;6.9802,-6.2906,0;6.9182,-6.995,0;3.6444,-3.8672,0;4.4109,-3.2249,0;6.3379,-5.5242,0;5.5715,-6.1665,0;4.2868,-4.6336,0;5.0532,-3.9913,0;5.6955,-4.7577,0;4.9291,-5.4001,0;-.0895,3.322,0;3.2509,3.7462,0;3.57,2.4132,0;
Duplicates	ChEBI181602_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181602_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181602_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181602_s0.sdf