CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190760_s0 (104655)

Formula C₁₉H₂₀O₇

MW 360.36

InChIKey ZPLDWGQITALMMO-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 7

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.15

logP 1.8478

PSA 106.2

MR 93.4566

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -243.91795

PM7_Total_Energy_ev -4670.19011

PM7_Electronic_Energy_ev -36502.66845

PM7_Dipole_Debye 5.78744

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.243

PM7_LUMO_Energy_ev -0.926

PM7_COSMO_Area_square_ang 362.44

PM7_COSMO_Volue_cubic_ang 413.63

PM7_Electron_Affinity_ev 0.926

PM7_Ionization_Energy_ev 9.243

PM7_Energy_Gap_ev 8.317

PM7_Global_Hardness_ev 4.1585

PM7_Global_Softness_ev 0.24047132379463748

PM7_Chemical_Potential_ev -5.0845

PM7_Electronigativity_ev 5.0845

PM7_Back_Donation_Energy_ev -1.039625

PM7_Electrophilicity_ev 3.1083491944210655

OPENEYE_Name [(8~{S},9~{S})-8-[(1~{S})-1,2-dihydroxy-1-methyl-ethyl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] 3-methylbut-2-enoate

SMILES c1cc2c(c3c1ccc(=O)o3)C(C(O2)C(C)(CO)O)OC(=O)C=C(C)C

Canonical_SMILES OC[C@@]([C@H]1Oc2c([C@@H]1OC(=O)C=C(C)C)c1oc(=O)ccc1cc2)(O)C

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

InChI_3D 1S/C19H20O7/c1-10(2)8-14(22)26-17-15-12(24-18(17)19(3,23)9-20)6-4-11-5-7-13(21)25-16(11)15/h4-8,17-18,20,23H,9H2,1-3H3/t17-,18-,19-/m0/s1

AuxInfo 1/0/N:15,16,17,1,7,2,8,10,18,11,3,5,9,12,4,6,13,14,19,24,20,21,25,23,22,26/E:(1,2)/rA:46cCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s3;d7;s8;;d10;s10;s4;s13;s11;s11;;;s14s17s18;d9;d12;s6s9;s5s14;s18;s19;s12s13;s1;s2;s7;s8;s10;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s24;s25;/rC:2.6038,-.4989,0;3.4748,.0022,0;1.7371,0,0;2.6012,1.5124,0;3.4726,1.0054,0;1.7358,1.0056,0;.8679,-.4978,0;;0,1.0056,0;.4218,3.6279,0;.0181,4.5428,0;1.416,3.5202,0;2.814,2.4976,0;3.817,2.5999,0;.6084,5.3499,0;-.9761,4.6505,0;6.4352,3.4412,0;5.789,2.1832,0;5.4831,3.1353,0;-.8675,1.5031,0;2.0064,4.3273,0;.8679,1.5134,0;4.224,1.6775,0;6.0949,1.2312,0;5.1772,4.0873,0;1.8198,2.6053,0;2.6037,-.9989,0;3.9079,-.2477,0;.8677,-.9978,0;-.4327,-.2506,0;.1267,3.2243,0;2.8156,2.9976,0;3.7146,3.0893,0;1.012,5.0547,0;.2049,5.6451,0;.9036,5.7534,0;-.9223,5.1476,0;-1.03,4.1534,0;-1.4732,4.7044,0;6.5881,2.9652,0;6.2822,3.9172,0;6.9112,3.5942,0;6.2651,2.3362,0;5.313,2.0303,0;6.5837,1.1256,0;5.5129,4.4578,0;

Duplicates ChEBI190760_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190760_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190760_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190760_s0.sdf

Formula	C₁₉H₂₀O₇
MW	360.36
InChIKey	ZPLDWGQITALMMO-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	7
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.15
logP	1.8478
PSA	106.2
MR	93.4566
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-243.91795
PM7_Total_Energy_ev	-4670.19011
PM7_Electronic_Energy_ev	-36502.66845
PM7_Dipole_Debye	5.78744
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.243
PM7_LUMO_Energy_ev	-0.926
PM7_COSMO_Area_square_ang	362.44
PM7_COSMO_Volue_cubic_ang	413.63
PM7_Electron_Affinity_ev	0.926
PM7_Ionization_Energy_ev	9.243
PM7_Energy_Gap_ev	8.317
PM7_Global_Hardness_ev	4.1585
PM7_Global_Softness_ev	0.24047132379463748
PM7_Chemical_Potential_ev	-5.0845
PM7_Electronigativity_ev	5.0845
PM7_Back_Donation_Energy_ev	-1.039625
PM7_Electrophilicity_ev	3.1083491944210655
OPENEYE_Name	[(8~{S},9~{S})-8-[(1~{S})-1,2-dihydroxy-1-methyl-ethyl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] 3-methylbut-2-enoate
SMILES	c1cc2c(c3c1ccc(=O)o3)C(C(O2)C(C)(CO)O)OC(=O)C=C(C)C
Canonical_SMILES	OC[C@@]([C@H]1Oc2c([C@@H]1OC(=O)C=C(C)C)c1oc(=O)ccc1cc2)(O)C
InChI	1/C19H20O7/c1-10(2)8-14(22)26-17-15-12(24-18(17)19(3,23)9-20)6-4-11-5-7-13(21)25-16(11)15/h4-8,17-18,20,23H,9H2,1-3H3
InChI_3D	1S/C19H20O7/c1-10(2)8-14(22)26-17-15-12(24-18(17)19(3,23)9-20)6-4-11-5-7-13(21)25-16(11)15/h4-8,17-18,20,23H,9H2,1-3H3/t17-,18-,19-/m0/s1
AuxInfo	1/0/N:15,16,17,1,7,2,8,10,18,11,3,5,9,12,4,6,13,14,19,24,20,21,25,23,22,26/E:(1,2)/rA:46cCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s3;d7;s8;;d10;s10;s4;s13;s11;s11;;;s14s17s18;d9;d12;s6s9;s5s14;s18;s19;s12s13;s1;s2;s7;s8;s10;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s24;s25;/rC:2.6038,-.4989,0;3.4748,.0022,0;1.7371,0,0;2.6012,1.5124,0;3.4726,1.0054,0;1.7358,1.0056,0;.8679,-.4978,0;;0,1.0056,0;.4218,3.6279,0;.0181,4.5428,0;1.416,3.5202,0;2.814,2.4976,0;3.817,2.5999,0;.6084,5.3499,0;-.9761,4.6505,0;6.4352,3.4412,0;5.789,2.1832,0;5.4831,3.1353,0;-.8675,1.5031,0;2.0064,4.3273,0;.8679,1.5134,0;4.224,1.6775,0;6.0949,1.2312,0;5.1772,4.0873,0;1.8198,2.6053,0;2.6037,-.9989,0;3.9079,-.2477,0;.8677,-.9978,0;-.4327,-.2506,0;.1267,3.2243,0;2.8156,2.9976,0;3.7146,3.0893,0;1.012,5.0547,0;.2049,5.6451,0;.9036,5.7534,0;-.9223,5.1476,0;-1.03,4.1534,0;-1.4732,4.7044,0;6.5881,2.9652,0;6.2822,3.9172,0;6.9112,3.5942,0;6.2651,2.3362,0;5.313,2.0303,0;6.5837,1.1256,0;5.5129,4.4578,0;
Duplicates	ChEBI190760_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190760_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190760_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190760_s0.sdf