CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195244 (2537937)

Formula C₁₇H₂₄O₆

MW 324.37

InChIKey LOUBXRGRSBATJZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.27

logP 0.9478

PSA 93.06

MR 81.6886

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -261.86559

PM7_Total_Energy_ev -4184.54156

PM7_Electronic_Energy_ev -34094.1634

PM7_Dipole_Debye 2.63461

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.257

PM7_LUMO_Energy_ev 0.554

PM7_COSMO_Area_square_ang 315.78

PM7_COSMO_Volue_cubic_ang 389.38

PM7_Electron_Affinity_ev -0.554

PM7_Ionization_Energy_ev 10.257

PM7_Energy_Gap_ev 10.811

PM7_Global_Hardness_ev 5.4055

PM7_Global_Softness_ev 0.18499676255665526

PM7_Chemical_Potential_ev -4.8515

PM7_Electronigativity_ev 4.8515

PM7_Back_Donation_Energy_ev -1.351375

PM7_Electrophilicity_ev 2.177139233188419

OPENEYE_Name [(3~{S},3~{a}~{R},4~{S},5~{a}~{S},6~{R},9~{a}~{R},9~{b}~{S})-6,9~{a}-dihydroxy-3,5~{a}-dimethyl-9-methylene-2-oxo-3,3~{a},4,5,6,7,8,9~{b}-octahydrobenzo[g]benzofuran-4-yl] acetate

SMILES C1(=C)CCC(C2(C1(C3C(C(C(=O)O3)C)C(C2)OC(=O)C)O)C)O

Canonical_SMILES CC(=O)O[C@H]1C[C@@]2(C)[C@H](O)CCC(=C)[C@@]2([C@@H]2[C@@H]1[C@H](C)C(=O)O2)O

InChI 1/C17H24O6/c1-8-5-6-12(19)16(4)7-11(22-10(3)18)13-9(2)15(20)23-14(13)17(8,16)21/h9,11-14,19,21H,1,5-7H2,2-4H3

InChI_3D 1S/C17H24O6/c1-8-5-6-12(19)16(4)7-11(22-10(3)18)13-9(2)15(20)23-14(13)17(8,16)21/h9,11-14,19,21H,1,5-7H2,2-4H3/t9-,11-,12+,13+,14-,16-,17-/m0/s1

AuxInfo 1/0/N:3,16,15,17,5,6,7,1,8,4,12,11,9,10,2,14,13,19,21,18,22,23,20/rA:47cCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s1;s5;;s2;s8;s9;s6;s7s9;s1s10;s7s11s13;s4;s8;s14;d2;d4;s2s10;s11;s13;s4s12;s3;s3;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s21;s22;/rC:.8679,1.5134,0;3.817,2.5999,0;.8679,3.2634,0;5.8414,-.4577,0;0,1.0056,0;;2.6038,-.4989,0;4.224,1.6775,0;3.4726,1.0054,0;2.6012,1.5124,0;.8679,-.4978,0;3.4748,.0022,0;1.7358,1.0056,0;1.7371,0,0;6.8261,-.2831,0;5.0917,2.1746,0;2.6025,.5011,0;4.3198,3.4643,0;5.5003,-1.3977,0;2.814,2.4976,0;-.256,-1.8392,0;.8687,.5075,0;5.1979,.3077,0;.4349,3.5134,0;1.3009,3.5134,0;-.4922,.9178,0;-.1728,1.4748,0;-.1701,-.4702,0;-.4925,.0864,0;2.925,-.8821,0;2.2825,-.882,0;4.5166,1.272,0;3.9293,.8018,0;2.1963,1.8057,0;1.1888,-.8813,0;3.6457,-.4677,0;6.9134,-.7754,0;6.7388,.2092,0;7.3184,-.1958,0;4.8431,2.6085,0;5.5255,2.4232,0;5.3402,1.7408,0;2.3519,.9338,0;2.853,.0684,0;3.0352,.7517,0;-.0846,-2.3089,0;.8675,.0075,0;

Duplicates CHEMBL5195244

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195244.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195244.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195244.sdf

Formula	C₁₇H₂₄O₆
MW	324.37
InChIKey	LOUBXRGRSBATJZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.27
logP	0.9478
PSA	93.06
MR	81.6886
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-261.86559
PM7_Total_Energy_ev	-4184.54156
PM7_Electronic_Energy_ev	-34094.1634
PM7_Dipole_Debye	2.63461
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.257
PM7_LUMO_Energy_ev	0.554
PM7_COSMO_Area_square_ang	315.78
PM7_COSMO_Volue_cubic_ang	389.38
PM7_Electron_Affinity_ev	-0.554
PM7_Ionization_Energy_ev	10.257
PM7_Energy_Gap_ev	10.811
PM7_Global_Hardness_ev	5.4055
PM7_Global_Softness_ev	0.18499676255665526
PM7_Chemical_Potential_ev	-4.8515
PM7_Electronigativity_ev	4.8515
PM7_Back_Donation_Energy_ev	-1.351375
PM7_Electrophilicity_ev	2.177139233188419
OPENEYE_Name	[(3~{S},3~{a}~{R},4~{S},5~{a}~{S},6~{R},9~{a}~{R},9~{b}~{S})-6,9~{a}-dihydroxy-3,5~{a}-dimethyl-9-methylene-2-oxo-3,3~{a},4,5,6,7,8,9~{b}-octahydrobenzo[g]benzofuran-4-yl] acetate
SMILES	C1(=C)CCC(C2(C1(C3C(C(C(=O)O3)C)C(C2)OC(=O)C)O)C)O
Canonical_SMILES	CC(=O)O[C@H]1C[C@@]2(C)[C@H](O)CCC(=C)[C@@]2([C@@H]2[C@@H]1[C@H](C)C(=O)O2)O
InChI	1/C17H24O6/c1-8-5-6-12(19)16(4)7-11(22-10(3)18)13-9(2)15(20)23-14(13)17(8,16)21/h9,11-14,19,21H,1,5-7H2,2-4H3
InChI_3D	1S/C17H24O6/c1-8-5-6-12(19)16(4)7-11(22-10(3)18)13-9(2)15(20)23-14(13)17(8,16)21/h9,11-14,19,21H,1,5-7H2,2-4H3/t9-,11-,12+,13+,14-,16-,17-/m0/s1
AuxInfo	1/0/N:3,16,15,17,5,6,7,1,8,4,12,11,9,10,2,14,13,19,21,18,22,23,20/rA:47cCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s1;s5;;s2;s8;s9;s6;s7s9;s1s10;s7s11s13;s4;s8;s14;d2;d4;s2s10;s11;s13;s4s12;s3;s3;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s21;s22;/rC:.8679,1.5134,0;3.817,2.5999,0;.8679,3.2634,0;5.8414,-.4577,0;0,1.0056,0;;2.6038,-.4989,0;4.224,1.6775,0;3.4726,1.0054,0;2.6012,1.5124,0;.8679,-.4978,0;3.4748,.0022,0;1.7358,1.0056,0;1.7371,0,0;6.8261,-.2831,0;5.0917,2.1746,0;2.6025,.5011,0;4.3198,3.4643,0;5.5003,-1.3977,0;2.814,2.4976,0;-.256,-1.8392,0;.8687,.5075,0;5.1979,.3077,0;.4349,3.5134,0;1.3009,3.5134,0;-.4922,.9178,0;-.1728,1.4748,0;-.1701,-.4702,0;-.4925,.0864,0;2.925,-.8821,0;2.2825,-.882,0;4.5166,1.272,0;3.9293,.8018,0;2.1963,1.8057,0;1.1888,-.8813,0;3.6457,-.4677,0;6.9134,-.7754,0;6.7388,.2092,0;7.3184,-.1958,0;4.8431,2.6085,0;5.5255,2.4232,0;5.3402,1.7408,0;2.3519,.9338,0;2.853,.0684,0;3.0352,.7517,0;-.0846,-2.3089,0;.8675,.0075,0;
Duplicates	CHEMBL5195244
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195244.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195244.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195244.sdf