CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI709 (169)

Formula C₁₉H₂₈O₄

MW 320.43

InChIKey WWBNAQLGGJMUOJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.34

logP 3.9418

PSA 59.67

MR 89.2868

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.18501

PM7_Total_Energy_ev -3893.56419

PM7_Electronic_Energy_ev -33727.31877

PM7_Dipole_Debye 3.15993

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.809

PM7_LUMO_Energy_ev 0.685

PM7_COSMO_Area_square_ang 322.53

PM7_COSMO_Volue_cubic_ang 408.56

PM7_Electron_Affinity_ev -0.685

PM7_Ionization_Energy_ev 8.809

PM7_Energy_Gap_ev 9.494

PM7_Global_Hardness_ev 4.747

PM7_Global_Softness_ev 0.2106593638087213

PM7_Chemical_Potential_ev -4.062

PM7_Electronigativity_ev 4.062

PM7_Back_Donation_Energy_ev -1.18675

PM7_Electrophilicity_ev 1.7379233199915736

OPENEYE_Name [(4~{S},4~{a}~{S},5~{S},8~{a}~{S})-8~{a}-hydroxy-3,4~{a},5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f]benzofuran-4-yl] 2-methylpropanoate

SMILES c1c(c2c(o1)CC3(CCCC(C3(C2OC(=O)C(C)C)C)C)O)C

Canonical_SMILES O=C(C(C)C)O[C@@H]1c2c(C)coc2C[C@@]2([C@@]1(C)[C@@H](C)CCC2)O

InChI 1/C19H28O4/c1-11(2)17(20)23-16-15-12(3)10-22-14(15)9-19(21)8-6-7-13(4)18(16,19)5/h10-11,13,16,21H,6-9H2,1-5H3

InChI_3D 1S/C19H28O4/c1-11(2)17(20)23-16-15-12(3)10-22-14(15)9-19(21)8-6-7-13(4)18(16,19)5/h10-11,13,16,21H,6-9H2,1-5H3/t13-,16+,18-,19-/m0/s1

AuxInfo 1/0/N:17,18,14,15,16,7,8,9,6,1,19,3,11,4,2,10,5,12,13,20,22,21,23/E:(1,2)/rA:51cCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;;s4;;s7;s7;s2;s8;s10s11;s6s9s12;s3;s11;s12;;;s5s17s18;d5;s1s4;s13;s5s10;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s22;/rC:5.0282,.4889,0;3.4868,-.0107,0;4.4389,-.3208,0;3.4876,.9907,0;2.8961,-2.2177,0;2.6189,1.5014,0;.0051,1.0096,0;;.8772,1.5129,0;2.6071,-.5099,0;.8671,-.5065,0;1.744,-.0048,0;1.7499,1.0008,0;4.7472,-1.2721,0;1.5066,-1.2753,0;2.6129,.4901,0;2.763,-3.6256,0;4.171,-3.7586,0;3.5335,-2.9882,0;1.9101,-2.3845,0;4.4402,1.2993,0;.8807,.5064,0;3.2446,-1.2804,0;5.5282,.4885,0;2.2988,1.8855,0;2.9424,1.8826,0;-.4876,.9245,0;-.1651,1.4798,0;-.1734,-.469,0;-.492,.0893,0;.5568,1.8967,0;1.2004,1.8944,0;2.2833,-.8909,0;.5439,-.888,0;5.2228,-1.1179,0;4.2715,-1.4262,0;4.9013,-1.7477,0;1.891,-.9556,0;1.1222,-1.595,0;1.8263,-1.6597,0;2.8604,.0556,0;2.3655,.9246,0;3.0474,.7376,0;2.4443,-3.2404,0;3.0818,-4.0109,0;2.3778,-3.9444,0;3.7858,-4.0774,0;4.4897,-4.1439,0;4.5562,-3.4399,0;3.9188,-2.6694,0;.8774,.0064,0;

Duplicates ChEBI709

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI709.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI709.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI709.sdf

Formula	C₁₉H₂₈O₄
MW	320.43
InChIKey	WWBNAQLGGJMUOJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.34
logP	3.9418
PSA	59.67
MR	89.2868
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.18501
PM7_Total_Energy_ev	-3893.56419
PM7_Electronic_Energy_ev	-33727.31877
PM7_Dipole_Debye	3.15993
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.809
PM7_LUMO_Energy_ev	0.685
PM7_COSMO_Area_square_ang	322.53
PM7_COSMO_Volue_cubic_ang	408.56
PM7_Electron_Affinity_ev	-0.685
PM7_Ionization_Energy_ev	8.809
PM7_Energy_Gap_ev	9.494
PM7_Global_Hardness_ev	4.747
PM7_Global_Softness_ev	0.2106593638087213
PM7_Chemical_Potential_ev	-4.062
PM7_Electronigativity_ev	4.062
PM7_Back_Donation_Energy_ev	-1.18675
PM7_Electrophilicity_ev	1.7379233199915736
OPENEYE_Name	[(4~{S},4~{a}~{S},5~{S},8~{a}~{S})-8~{a}-hydroxy-3,4~{a},5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f]benzofuran-4-yl] 2-methylpropanoate
SMILES	c1c(c2c(o1)CC3(CCCC(C3(C2OC(=O)C(C)C)C)C)O)C
Canonical_SMILES	O=C(C(C)C)O[C@@H]1c2c(C)coc2C[C@@]2([C@@]1(C)[C@@H](C)CCC2)O
InChI	1/C19H28O4/c1-11(2)17(20)23-16-15-12(3)10-22-14(15)9-19(21)8-6-7-13(4)18(16,19)5/h10-11,13,16,21H,6-9H2,1-5H3
InChI_3D	1S/C19H28O4/c1-11(2)17(20)23-16-15-12(3)10-22-14(15)9-19(21)8-6-7-13(4)18(16,19)5/h10-11,13,16,21H,6-9H2,1-5H3/t13-,16+,18-,19-/m0/s1
AuxInfo	1/0/N:17,18,14,15,16,7,8,9,6,1,19,3,11,4,2,10,5,12,13,20,22,21,23/E:(1,2)/rA:51cCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;;s4;;s7;s7;s2;s8;s10s11;s6s9s12;s3;s11;s12;;;s5s17s18;d5;s1s4;s13;s5s10;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s22;/rC:5.0282,.4889,0;3.4868,-.0107,0;4.4389,-.3208,0;3.4876,.9907,0;2.8961,-2.2177,0;2.6189,1.5014,0;.0051,1.0096,0;;.8772,1.5129,0;2.6071,-.5099,0;.8671,-.5065,0;1.744,-.0048,0;1.7499,1.0008,0;4.7472,-1.2721,0;1.5066,-1.2753,0;2.6129,.4901,0;2.763,-3.6256,0;4.171,-3.7586,0;3.5335,-2.9882,0;1.9101,-2.3845,0;4.4402,1.2993,0;.8807,.5064,0;3.2446,-1.2804,0;5.5282,.4885,0;2.2988,1.8855,0;2.9424,1.8826,0;-.4876,.9245,0;-.1651,1.4798,0;-.1734,-.469,0;-.492,.0893,0;.5568,1.8967,0;1.2004,1.8944,0;2.2833,-.8909,0;.5439,-.888,0;5.2228,-1.1179,0;4.2715,-1.4262,0;4.9013,-1.7477,0;1.891,-.9556,0;1.1222,-1.595,0;1.8263,-1.6597,0;2.8604,.0556,0;2.3655,.9246,0;3.0474,.7376,0;2.4443,-3.2404,0;3.0818,-4.0109,0;2.3778,-3.9444,0;3.7858,-4.0774,0;4.4897,-4.1439,0;4.5562,-3.4399,0;3.9188,-2.6694,0;.8774,.0064,0;
Duplicates	ChEBI709
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI709.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI709.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI709.sdf