CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177592 (93854)

Formula C₂₁H₂₆O₇

MW 390.43

InChIKey BLTMVAIOAAGYAR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.51

logP 2.4293

PSA 103.04

MR 97.6558

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -263.31076

PM7_Total_Energy_ev -4997.07206

PM7_Electronic_Energy_ev -43095.30869

PM7_Dipole_Debye 4.88263

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.592

PM7_LUMO_Energy_ev 0.028

PM7_COSMO_Area_square_ang 367.33

PM7_COSMO_Volue_cubic_ang 453.96

PM7_Electron_Affinity_ev -0.028

PM7_Ionization_Energy_ev 9.592

PM7_Energy_Gap_ev 9.62

PM7_Global_Hardness_ev 4.81

PM7_Global_Softness_ev 0.2079002079002079

PM7_Chemical_Potential_ev -4.782

PM7_Electronigativity_ev 4.782

PM7_Back_Donation_Energy_ev -1.2025

PM7_Electrophilicity_ev 2.377081496881497

OPENEYE_Name methyl (2~{S},4~{a}~{R},6~{a}~{R},7~{R},9~{S},10~{a}~{S},10~{b}~{R})-2-(3-furyl)-9-hydroxy-6~{a},10~{b}-dimethyl-4,10-dioxo-2,4~{a},5,6,7,8,9,10~{a}-octahydro-1~{H}-benzo[f]isochromene-7-carboxylate

SMILES c1cocc1C2CC3(C4C(=O)C(CC(C4(CCC3C(=O)O2)C)C(=O)OC)O)C

Canonical_SMILES COC(=O)[C@@H]1C[C@H](O)C(=O)[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)C[C@H](OC1=O)c1cocc1

InChI 1/C21H26O7/c1-20-6-4-12-19(25)28-15(11-5-7-27-10-11)9-21(12,2)17(20)16(23)14(22)8-13(20)18(24)26-3/h5,7,10,12-15,17,22H,4,6,8-9H2,1-3H3

InChI_3D 1S/C21H26O7/c1-20-6-4-12-19(25)28-15(11-5-7-27-10-11)9-21(12,2)17(20)16(23)14(22)8-13(20)18(24)26-3/h5,7,10,12-15,17,22H,4,6,8-9H2,1-3H3/t12-,13-,14-,15-,17-,20-,21-/m0/s1

AuxInfo 1/0/N:19,20,21,8,1,9,2,11,10,3,4,15,16,14,12,5,13,7,6,17,18,27,22,24,23,28,25,26/rA:54cCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;;s8;;;s4s10;s5;s5s11;s6s8;s7s11;s9s13s16;s10s13s15;s17;s18;;d5;d6;d7;s2s3;s6s12;s14;s7s21;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s27;/rC:-3.3537,-3.0158,0;-3.5011,-4.0048,0;-4.9529,-3.2865,0;-4.2513,-2.5717,0;-1.5202,-.8698,0;-4.5316,.8935,0;-.8067,2.6044,0;-3.0211,1.761,0;-2.0126,1.7601,0;-3.5356,-.8539,0;;-4.5433,-.8462,0;-2.0212,.0035,0;-.5086,-.8754,0;-3.5316,.888,0;-.5031,.8809,0;-1.5126,.8788,0;-3.0336,.0142,0;-1.0129,.0126,0;-4.0336,.0173,0;.8991,2.9048,0;-2.0238,-1.7337,0;-5.0255,1.763,0;-1.7463,2.9466,0;-4.4867,-4.1763,0;-5.0414,.0275,0;1.1337,-1.48,0;-.0405,3.247,0;-2.9106,-2.7842,0;-3.1433,-4.3541,0;-5.4475,-3.2134,0;-3.4903,1.9339,0;-2.9331,2.2532,0;-2.0979,2.2528,0;-1.5419,1.9286,0;-3.0663,-1.0263,0;-3.625,-1.3458,0;.3843,.3198,0;.3819,-.3227,0;-5.0142,-1.0143,0;-2.2683,.4382,0;-.5977,-1.3674,0;-3.0316,.8852,0;-.0328,1.0508,0;-.5798,.2625,0;-1.446,-.2372,0;-.7631,-.4205,0;-4.0352,-.4827,0;-4.032,.5173,0;-4.5336,.0189,0;1.0702,3.3747,0;.728,2.435,0;1.3689,2.7337,0;1.2187,-1.9727,0;

Duplicates ChEBI177592

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177592.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177592.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177592.sdf

Formula	C₂₁H₂₆O₇
MW	390.43
InChIKey	BLTMVAIOAAGYAR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.51
logP	2.4293
PSA	103.04
MR	97.6558
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-263.31076
PM7_Total_Energy_ev	-4997.07206
PM7_Electronic_Energy_ev	-43095.30869
PM7_Dipole_Debye	4.88263
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.592
PM7_LUMO_Energy_ev	0.028
PM7_COSMO_Area_square_ang	367.33
PM7_COSMO_Volue_cubic_ang	453.96
PM7_Electron_Affinity_ev	-0.028
PM7_Ionization_Energy_ev	9.592
PM7_Energy_Gap_ev	9.62
PM7_Global_Hardness_ev	4.81
PM7_Global_Softness_ev	0.2079002079002079
PM7_Chemical_Potential_ev	-4.782
PM7_Electronigativity_ev	4.782
PM7_Back_Donation_Energy_ev	-1.2025
PM7_Electrophilicity_ev	2.377081496881497
OPENEYE_Name	methyl (2~{S},4~{a}~{R},6~{a}~{R},7~{R},9~{S},10~{a}~{S},10~{b}~{R})-2-(3-furyl)-9-hydroxy-6~{a},10~{b}-dimethyl-4,10-dioxo-2,4~{a},5,6,7,8,9,10~{a}-octahydro-1~{H}-benzo[f]isochromene-7-carboxylate
SMILES	c1cocc1C2CC3(C4C(=O)C(CC(C4(CCC3C(=O)O2)C)C(=O)OC)O)C
Canonical_SMILES	COC(=O)[C@@H]1C[C@H](O)C(=O)[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)C[C@H](OC1=O)c1cocc1
InChI	1/C21H26O7/c1-20-6-4-12-19(25)28-15(11-5-7-27-10-11)9-21(12,2)17(20)16(23)14(22)8-13(20)18(24)26-3/h5,7,10,12-15,17,22H,4,6,8-9H2,1-3H3
InChI_3D	1S/C21H26O7/c1-20-6-4-12-19(25)28-15(11-5-7-27-10-11)9-21(12,2)17(20)16(23)14(22)8-13(20)18(24)26-3/h5,7,10,12-15,17,22H,4,6,8-9H2,1-3H3/t12-,13-,14-,15-,17-,20-,21-/m0/s1
AuxInfo	1/0/N:19,20,21,8,1,9,2,11,10,3,4,15,16,14,12,5,13,7,6,17,18,27,22,24,23,28,25,26/rA:54cCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;;s8;;;s4s10;s5;s5s11;s6s8;s7s11;s9s13s16;s10s13s15;s17;s18;;d5;d6;d7;s2s3;s6s12;s14;s7s21;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s27;/rC:-3.3537,-3.0158,0;-3.5011,-4.0048,0;-4.9529,-3.2865,0;-4.2513,-2.5717,0;-1.5202,-.8698,0;-4.5316,.8935,0;-.8067,2.6044,0;-3.0211,1.761,0;-2.0126,1.7601,0;-3.5356,-.8539,0;;-4.5433,-.8462,0;-2.0212,.0035,0;-.5086,-.8754,0;-3.5316,.888,0;-.5031,.8809,0;-1.5126,.8788,0;-3.0336,.0142,0;-1.0129,.0126,0;-4.0336,.0173,0;.8991,2.9048,0;-2.0238,-1.7337,0;-5.0255,1.763,0;-1.7463,2.9466,0;-4.4867,-4.1763,0;-5.0414,.0275,0;1.1337,-1.48,0;-.0405,3.247,0;-2.9106,-2.7842,0;-3.1433,-4.3541,0;-5.4475,-3.2134,0;-3.4903,1.9339,0;-2.9331,2.2532,0;-2.0979,2.2528,0;-1.5419,1.9286,0;-3.0663,-1.0263,0;-3.625,-1.3458,0;.3843,.3198,0;.3819,-.3227,0;-5.0142,-1.0143,0;-2.2683,.4382,0;-.5977,-1.3674,0;-3.0316,.8852,0;-.0328,1.0508,0;-.5798,.2625,0;-1.446,-.2372,0;-.7631,-.4205,0;-4.0352,-.4827,0;-4.032,.5173,0;-4.5336,.0189,0;1.0702,3.3747,0;.728,2.435,0;1.3689,2.7337,0;1.2187,-1.9727,0;
Duplicates	ChEBI177592
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177592.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177592.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177592.sdf