CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182231_s0 (97442)

Formula C₁₉H₂₀O₇

MW 360.36

InChIKey WBXFRPMHPXIXQL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.03

logP 1.3297

PSA 110.13

MR 91.3633

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -252.61861

PM7_Total_Energy_ev -4670.44562

PM7_Electronic_Energy_ev -37731.97116

PM7_Dipole_Debye 4.23044

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.221

PM7_LUMO_Energy_ev -0.51

PM7_COSMO_Area_square_ang 344.4

PM7_COSMO_Volue_cubic_ang 414.47

PM7_Electron_Affinity_ev 0.51

PM7_Ionization_Energy_ev 9.221

PM7_Energy_Gap_ev 8.711

PM7_Global_Hardness_ev 4.3555

PM7_Global_Softness_ev 0.22959476523935254

PM7_Chemical_Potential_ev -4.8655

PM7_Electronigativity_ev 4.8655

PM7_Back_Donation_Energy_ev -1.088875

PM7_Electrophilicity_ev 2.7176087992193776

OPENEYE_Name methyl (1'~{R},2~{S},2'~{S},5'~{S})-2'-acetonyl-4,5'-dihydroxy-6-methyl-3-oxo-spiro[benzofuran-2,6'-cyclohex-3-ene]-1'-carboxylate

SMILES c1c(cc(c2c1OC3(C2=O)C(C=CC(C3C(=O)OC)CC(=O)C)O)O)C

Canonical_SMILES COC(=O)[C@@H]1[C@H](C=C[C@@H]([C@]21Oc1c(C2=O)c(O)cc(c1)C)O)CC(=O)C

InChI 1/C19H20O7/c1-9-6-12(21)15-13(7-9)26-19(17(15)23)14(22)5-4-11(8-10(2)20)16(19)18(24)25-3/h4-7,11,14,16,21-22H,8H2,1-3H3

InChI_3D 1S/C19H20O7/c1-9-6-12(21)15-13(7-9)26-19(17(15)23)14(22)5-4-11(8-10(2)20)16(19)18(24)25-3/h4-7,11,14,16,21-22H,8H2,1-3H3/t11-,14+,16+,19-/m1/s1

AuxInfo 1/0/N:16,17,18,7,8,2,1,19,4,11,12,6,5,13,3,14,9,10,15,22,24,25,20,21,26,23/rA:46cCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;d7;s3;;;s7;s8;s10s12;s9s13s14;s4;s11;;s11s12;d9;d10;d11;s5s15;s6;s13;s10s18;s1;s2;s7;s8;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s24;s25;/rC:-4.4414,-.9778,0;-5.3039,.5392,0;-3.5581,.5304,0;-5.309,-.471,0;-3.5649,-.4846,0;-4.4312,1.0428,0;;-.5077,-.8672,0;-2.5907,.8375,0;-2.4472,1.2205,0;-.9654,3.5829,0;-.5001,.8726,0;-1.5077,-.864,0;-1.5077,.8778,0;-2.0078,.0085,0;-6.1775,-.9666,0;-.1965,4.2223,0;-3.5596,2.5481,0;-.7962,2.5974,0;-2.2711,1.7851,0;-3.2136,.5782,0;-1.9036,3.9292,0;-2.6016,-.8047,0;-4.4248,2.7928,0;-1.3372,-1.8494,0;-2.6201,2.2054,0;-4.4454,-1.4778,0;-5.7363,.7903,0;.5,-.0023,0;-.2597,-1.3014,0;-.0296,1.0418,0;-1.9781,-1.0335,0;-1.4194,1.3699,0;-6.4254,-.5323,0;-5.9297,-1.4009,0;-6.6118,-1.2144,0;-.5162,4.6067,0;.1232,3.8378,0;.188,4.5419,0;-3.3883,3.0178,0;-3.7309,2.0783,0;-4.0293,2.7194,0;-1.289,2.5128,0;-.3034,2.682,0;-4.8569,3.0444,0;-1.7212,-2.1695,0;

Duplicates ChEBI182231_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182231_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182231_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182231_s0.sdf

Formula	C₁₉H₂₀O₇
MW	360.36
InChIKey	WBXFRPMHPXIXQL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.03
logP	1.3297
PSA	110.13
MR	91.3633
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-252.61861
PM7_Total_Energy_ev	-4670.44562
PM7_Electronic_Energy_ev	-37731.97116
PM7_Dipole_Debye	4.23044
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.221
PM7_LUMO_Energy_ev	-0.51
PM7_COSMO_Area_square_ang	344.4
PM7_COSMO_Volue_cubic_ang	414.47
PM7_Electron_Affinity_ev	0.51
PM7_Ionization_Energy_ev	9.221
PM7_Energy_Gap_ev	8.711
PM7_Global_Hardness_ev	4.3555
PM7_Global_Softness_ev	0.22959476523935254
PM7_Chemical_Potential_ev	-4.8655
PM7_Electronigativity_ev	4.8655
PM7_Back_Donation_Energy_ev	-1.088875
PM7_Electrophilicity_ev	2.7176087992193776
OPENEYE_Name	methyl (1'~{R},2~{S},2'~{S},5'~{S})-2'-acetonyl-4,5'-dihydroxy-6-methyl-3-oxo-spiro[benzofuran-2,6'-cyclohex-3-ene]-1'-carboxylate
SMILES	c1c(cc(c2c1OC3(C2=O)C(C=CC(C3C(=O)OC)CC(=O)C)O)O)C
Canonical_SMILES	COC(=O)[C@@H]1[C@H](C=C[C@@H]([C@]21Oc1c(C2=O)c(O)cc(c1)C)O)CC(=O)C
InChI	1/C19H20O7/c1-9-6-12(21)15-13(7-9)26-19(17(15)23)14(22)5-4-11(8-10(2)20)16(19)18(24)25-3/h4-7,11,14,16,21-22H,8H2,1-3H3
InChI_3D	1S/C19H20O7/c1-9-6-12(21)15-13(7-9)26-19(17(15)23)14(22)5-4-11(8-10(2)20)16(19)18(24)25-3/h4-7,11,14,16,21-22H,8H2,1-3H3/t11-,14+,16+,19-/m1/s1
AuxInfo	1/0/N:16,17,18,7,8,2,1,19,4,11,12,6,5,13,3,14,9,10,15,22,24,25,20,21,26,23/rA:46cCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;d7;s3;;;s7;s8;s10s12;s9s13s14;s4;s11;;s11s12;d9;d10;d11;s5s15;s6;s13;s10s18;s1;s2;s7;s8;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s24;s25;/rC:-4.4414,-.9778,0;-5.3039,.5392,0;-3.5581,.5304,0;-5.309,-.471,0;-3.5649,-.4846,0;-4.4312,1.0428,0;;-.5077,-.8672,0;-2.5907,.8375,0;-2.4472,1.2205,0;-.9654,3.5829,0;-.5001,.8726,0;-1.5077,-.864,0;-1.5077,.8778,0;-2.0078,.0085,0;-6.1775,-.9666,0;-.1965,4.2223,0;-3.5596,2.5481,0;-.7962,2.5974,0;-2.2711,1.7851,0;-3.2136,.5782,0;-1.9036,3.9292,0;-2.6016,-.8047,0;-4.4248,2.7928,0;-1.3372,-1.8494,0;-2.6201,2.2054,0;-4.4454,-1.4778,0;-5.7363,.7903,0;.5,-.0023,0;-.2597,-1.3014,0;-.0296,1.0418,0;-1.9781,-1.0335,0;-1.4194,1.3699,0;-6.4254,-.5323,0;-5.9297,-1.4009,0;-6.6118,-1.2144,0;-.5162,4.6067,0;.1232,3.8378,0;.188,4.5419,0;-3.3883,3.0178,0;-3.7309,2.0783,0;-4.0293,2.7194,0;-1.289,2.5128,0;-.3034,2.682,0;-4.8569,3.0444,0;-1.7212,-2.1695,0;
Duplicates	ChEBI182231_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182231_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182231_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182231_s0.sdf