CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181607_s0 (97094)

Formula C₂₁H₂₆O₆

MW 374.43

InChIKey NTEIYTQTTHYBTI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 6

Chiral_Centers 4

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 2.27

PSA 89.9

MR 98.7468

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.27409

PM7_Total_Energy_ev -4700.86593

PM7_Electronic_Energy_ev -39596.83504

PM7_Dipole_Debye 2.90844

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.229

PM7_LUMO_Energy_ev -1.557

PM7_COSMO_Area_square_ang 373.97

PM7_COSMO_Volue_cubic_ang 458.3

PM7_Electron_Affinity_ev 1.557

PM7_Ionization_Energy_ev 10.229

PM7_Energy_Gap_ev 8.672

PM7_Global_Hardness_ev 4.336

PM7_Global_Softness_ev 0.23062730627306274

PM7_Chemical_Potential_ev -5.893

PM7_Electronigativity_ev 5.893

PM7_Back_Donation_Energy_ev -1.084

PM7_Electrophilicity_ev 4.004549008302583

OPENEYE_Name [(5~{R},5~{a}~{R},9~{a}~{S},9~{b}~{R})-9~{b}-hydroxy-6,6,9~{a}-trimethyl-1-oxo-3,5,5~{a},7,8,9-hexahydrobenzo[e]isobenzofuran-5-yl] (2~{E},4~{E})-6-oxohexa-2,4-dienoate

SMILES C1=C2COC(=O)C2(C3(CCCC(C3C1OC(=O)C=CC=CC=O)(C)C)C)O

Canonical_SMILES O=C/C=C/C=C/C(=O)O[C@@H]1C=C2COC(=O)[C@]2([C@@]2([C@H]1C(C)(C)CCC2)C)O

InChI 1/C21H26O6/c1-19(2)9-7-10-20(3)17(19)15(27-16(23)8-5-4-6-11-22)12-14-13-26-18(24)21(14,20)25/h4-6,8,11-12,15,17,25H,7,9-10,13H2,1-3H3

InChI_3D 1S/C21H26O6/c1-19(2)9-7-10-20(3)17(19)15(27-16(23)8-5-4-6-11-22)12-14-13-26-18(24)21(14,20)25/h4-6,8,11-12,15,17,25H,7,9-10,13H2,1-3H3/b6-4+,8-5+/t15-,17-,20+,21-/m1/s1

AuxInfo 1/0/N:20,21,19,4,5,6,11,7,13,12,8,1,10,2,14,9,15,3,18,17,16,23,24,22,26,25,27/E:(1,2)/rA:53cCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;w4;w5;s6;s7;s2;;s11;s11;s1;s14;s2s3;s12s15s16;s13s15;s17;s18;s18;d3;d8;d9;s3s10;s16;s9s14;s1;s4;s5;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s26;/rC:3.4748,.0022,0;3.4726,1.0054,0;2.814,2.4976,0;4.3274,-5.252,0;3.6851,-4.4855,0;3.9848,-6.1915,0;4.0277,-3.5461,0;4.6272,-6.9579,0;3.3853,-2.7796,0;4.224,1.6775,0;0,1.0056,0;.8679,1.5134,0;;2.6038,-.4989,0;1.7371,0,0;2.6012,1.5124,0;1.7358,1.0056,0;.8679,-.4978,0;1.7355,2.7556,0;1.5096,-1.2647,0;-.256,-1.8392,0;2.1472,3.2429,0;5.6121,-6.7848,0;2.4004,-2.9527,0;3.817,2.5999,0;2.6026,.5124,0;3.7279,-1.8401,0;3.9079,-.2477,0;4.8199,-5.1654,0;3.1926,-4.5721,0;3.4924,-6.278,0;4.5201,-3.4595,0;4.4559,-7.4276,0;4.6578,1.9261,0;4.5166,1.272,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8958,0;1.19,1.8958,0;-.1701,-.4702,0;-.4925,.0864,0;2.2825,-.882,0;1.3044,.2505,0;1.2355,2.7555,0;2.2355,2.7557,0;1.7354,3.2556,0;1.1262,-1.5856,0;1.8305,-1.6482,0;1.8931,-.9439,0;.1273,-2.1603,0;-.5771,-2.2225,0;-.6393,-1.5181,0;3.036,.263,0;

Duplicates ChEBI181607_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181607_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181607_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181607_s0.sdf

Formula	C₂₁H₂₆O₆
MW	374.43
InChIKey	NTEIYTQTTHYBTI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	6
Chiral_Centers	4
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	2.27
PSA	89.9
MR	98.7468
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.27409
PM7_Total_Energy_ev	-4700.86593
PM7_Electronic_Energy_ev	-39596.83504
PM7_Dipole_Debye	2.90844
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.229
PM7_LUMO_Energy_ev	-1.557
PM7_COSMO_Area_square_ang	373.97
PM7_COSMO_Volue_cubic_ang	458.3
PM7_Electron_Affinity_ev	1.557
PM7_Ionization_Energy_ev	10.229
PM7_Energy_Gap_ev	8.672
PM7_Global_Hardness_ev	4.336
PM7_Global_Softness_ev	0.23062730627306274
PM7_Chemical_Potential_ev	-5.893
PM7_Electronigativity_ev	5.893
PM7_Back_Donation_Energy_ev	-1.084
PM7_Electrophilicity_ev	4.004549008302583
OPENEYE_Name	[(5~{R},5~{a}~{R},9~{a}~{S},9~{b}~{R})-9~{b}-hydroxy-6,6,9~{a}-trimethyl-1-oxo-3,5,5~{a},7,8,9-hexahydrobenzo[e]isobenzofuran-5-yl] (2~{E},4~{E})-6-oxohexa-2,4-dienoate
SMILES	C1=C2COC(=O)C2(C3(CCCC(C3C1OC(=O)C=CC=CC=O)(C)C)C)O
Canonical_SMILES	O=C/C=C/C=C/C(=O)O[C@@H]1C=C2COC(=O)[C@]2([C@@]2([C@H]1C(C)(C)CCC2)C)O
InChI	1/C21H26O6/c1-19(2)9-7-10-20(3)17(19)15(27-16(23)8-5-4-6-11-22)12-14-13-26-18(24)21(14,20)25/h4-6,8,11-12,15,17,25H,7,9-10,13H2,1-3H3
InChI_3D	1S/C21H26O6/c1-19(2)9-7-10-20(3)17(19)15(27-16(23)8-5-4-6-11-22)12-14-13-26-18(24)21(14,20)25/h4-6,8,11-12,15,17,25H,7,9-10,13H2,1-3H3/b6-4+,8-5+/t15-,17-,20+,21-/m1/s1
AuxInfo	1/0/N:20,21,19,4,5,6,11,7,13,12,8,1,10,2,14,9,15,3,18,17,16,23,24,22,26,25,27/E:(1,2)/rA:53cCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;w4;w5;s6;s7;s2;;s11;s11;s1;s14;s2s3;s12s15s16;s13s15;s17;s18;s18;d3;d8;d9;s3s10;s16;s9s14;s1;s4;s5;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s26;/rC:3.4748,.0022,0;3.4726,1.0054,0;2.814,2.4976,0;4.3274,-5.252,0;3.6851,-4.4855,0;3.9848,-6.1915,0;4.0277,-3.5461,0;4.6272,-6.9579,0;3.3853,-2.7796,0;4.224,1.6775,0;0,1.0056,0;.8679,1.5134,0;;2.6038,-.4989,0;1.7371,0,0;2.6012,1.5124,0;1.7358,1.0056,0;.8679,-.4978,0;1.7355,2.7556,0;1.5096,-1.2647,0;-.256,-1.8392,0;2.1472,3.2429,0;5.6121,-6.7848,0;2.4004,-2.9527,0;3.817,2.5999,0;2.6026,.5124,0;3.7279,-1.8401,0;3.9079,-.2477,0;4.8199,-5.1654,0;3.1926,-4.5721,0;3.4924,-6.278,0;4.5201,-3.4595,0;4.4559,-7.4276,0;4.6578,1.9261,0;4.5166,1.272,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8958,0;1.19,1.8958,0;-.1701,-.4702,0;-.4925,.0864,0;2.2825,-.882,0;1.3044,.2505,0;1.2355,2.7555,0;2.2355,2.7557,0;1.7354,3.2556,0;1.1262,-1.5856,0;1.8305,-1.6482,0;1.8931,-.9439,0;.1273,-2.1603,0;-.5771,-2.2225,0;-.6393,-1.5181,0;3.036,.263,0;
Duplicates	ChEBI181607_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181607_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181607_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181607_s0.sdf