CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182809_s0 (97768)

Formula C₂₀H₂₄O₇

MW 376.41

InChIKey RPWASDJXFDDBFQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

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 2.05

logP 2.3414

PSA 106.2

MR 100.34

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -248.01187

PM7_Total_Energy_ev -4846.59825

PM7_Electronic_Energy_ev -40143.18685

PM7_Dipole_Debye 10.66676

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.672

PM7_LUMO_Energy_ev -1.294

PM7_COSMO_Area_square_ang 371.56

PM7_COSMO_Volue_cubic_ang 459.01

PM7_Electron_Affinity_ev 1.294

PM7_Ionization_Energy_ev 9.672

PM7_Energy_Gap_ev 8.378

PM7_Global_Hardness_ev 4.189

PM7_Global_Softness_ev 0.23872045834328

PM7_Chemical_Potential_ev -5.483

PM7_Electronigativity_ev 5.483

PM7_Back_Donation_Energy_ev -1.04725

PM7_Electrophilicity_ev 3.588361064693244

OPENEYE_Name [(3~{S},4~{R})-3,4-dihydroxy-4-(7-methoxy-2-oxo-chromen-8-yl)-2-methylene-butyl] 3-methylbutanoate

SMILES c1cc(c(c2c1ccc(=O)o2)C(C(C(=C)COC(=O)CC(C)C)O)O)OC

Canonical_SMILES COc1ccc2c(c1[C@H]([C@H](C(=C)COC(=O)CC(C)C)O)O)oc(=O)cc2

InChI 1/C20H24O7/c1-11(2)9-16(22)26-10-12(3)18(23)19(24)17-14(25-4)7-5-13-6-8-15(21)27-20(13)17/h5-8,11,18-19,23-24H,3,9-10H2,1-2,4H3

InChI_3D 1S/C20H24O7/c1-11(2)9-16(22)26-10-12(3)18(23)19(24)17-14(25-4)7-5-13-6-8-15(21)27-20(13)17/h5-8,11,18-19,23-24H,3,9-10H2,1-2,4H3/t18-,19+/m0/s1

AuxInfo 1/0/N:13,14,10,15,1,7,2,8,17,16,20,11,3,6,9,12,4,19,18,5,21,22,25,24,26,27,23/E:(1,2)/rA:51cCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d3s4;s2d4;s3;d7;s8;;d10;;;;;s11;s12;s4;s11s18;s13s14s17;d9;d12;s5s9;s18;s19;s6s15;s12s16;s1;s2;s7;s8;s10;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s20;s24;s25;/rC:.868,-.4978,0;;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;1.7328,5.0141,0;.8669,4.5138,0;-.8658,6.5132,0;.3656,8.3797,0;1.7317,8.0141,0;-1.732,1.0005,0;.0007,5.0135,0;0,7.0135,0;.8676,2.5138,0;.8673,3.5138,0;.8659,7.5138,0;4.3446,1.5014,0;-1.732,7.0129,0;2.6052,1.5109,0;-.1324,2.5134,0;1.8673,3.5142,0;-.8675,1.5031,0;-.8655,5.5132,0;.8677,-.9978,0;-.4327,-.2506,0;2.6012,-1.0032,0;3.9084,-.2548,0;2.1659,4.7643,0;1.7326,5.5141,0;-.0673,8.1295,0;.7985,8.6298,0;.1154,8.8126,0;1.4816,8.447,0;1.9819,7.5812,0;2.1647,8.2643,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;.2506,5.4466,0;-.2491,4.5804,0;-.2501,7.4464,0;.2502,6.5806,0;1.3676,2.514,0;.3673,3.5136,0;1.116,7.0809,0;-.3825,2.9464,0;2.1174,3.0812,0;

Duplicates ChEBI182809_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182809_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182809_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182809_s0.sdf

Formula	C₂₀H₂₄O₇
MW	376.41
InChIKey	RPWASDJXFDDBFQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
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	2.05
logP	2.3414
PSA	106.2
MR	100.34
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-248.01187
PM7_Total_Energy_ev	-4846.59825
PM7_Electronic_Energy_ev	-40143.18685
PM7_Dipole_Debye	10.66676
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.672
PM7_LUMO_Energy_ev	-1.294
PM7_COSMO_Area_square_ang	371.56
PM7_COSMO_Volue_cubic_ang	459.01
PM7_Electron_Affinity_ev	1.294
PM7_Ionization_Energy_ev	9.672
PM7_Energy_Gap_ev	8.378
PM7_Global_Hardness_ev	4.189
PM7_Global_Softness_ev	0.23872045834328
PM7_Chemical_Potential_ev	-5.483
PM7_Electronigativity_ev	5.483
PM7_Back_Donation_Energy_ev	-1.04725
PM7_Electrophilicity_ev	3.588361064693244
OPENEYE_Name	[(3~{S},4~{R})-3,4-dihydroxy-4-(7-methoxy-2-oxo-chromen-8-yl)-2-methylene-butyl] 3-methylbutanoate
SMILES	c1cc(c(c2c1ccc(=O)o2)C(C(C(=C)COC(=O)CC(C)C)O)O)OC
Canonical_SMILES	COc1ccc2c(c1[C@H]([C@H](C(=C)COC(=O)CC(C)C)O)O)oc(=O)cc2
InChI	1/C20H24O7/c1-11(2)9-16(22)26-10-12(3)18(23)19(24)17-14(25-4)7-5-13-6-8-15(21)27-20(13)17/h5-8,11,18-19,23-24H,3,9-10H2,1-2,4H3
InChI_3D	1S/C20H24O7/c1-11(2)9-16(22)26-10-12(3)18(23)19(24)17-14(25-4)7-5-13-6-8-15(21)27-20(13)17/h5-8,11,18-19,23-24H,3,9-10H2,1-2,4H3/t18-,19+/m0/s1
AuxInfo	1/0/N:13,14,10,15,1,7,2,8,17,16,20,11,3,6,9,12,4,19,18,5,21,22,25,24,26,27,23/E:(1,2)/rA:51cCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d3s4;s2d4;s3;d7;s8;;d10;;;;;s11;s12;s4;s11s18;s13s14s17;d9;d12;s5s9;s18;s19;s6s15;s12s16;s1;s2;s7;s8;s10;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s20;s24;s25;/rC:.868,-.4978,0;;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;1.7328,5.0141,0;.8669,4.5138,0;-.8658,6.5132,0;.3656,8.3797,0;1.7317,8.0141,0;-1.732,1.0005,0;.0007,5.0135,0;0,7.0135,0;.8676,2.5138,0;.8673,3.5138,0;.8659,7.5138,0;4.3446,1.5014,0;-1.732,7.0129,0;2.6052,1.5109,0;-.1324,2.5134,0;1.8673,3.5142,0;-.8675,1.5031,0;-.8655,5.5132,0;.8677,-.9978,0;-.4327,-.2506,0;2.6012,-1.0032,0;3.9084,-.2548,0;2.1659,4.7643,0;1.7326,5.5141,0;-.0673,8.1295,0;.7985,8.6298,0;.1154,8.8126,0;1.4816,8.447,0;1.9819,7.5812,0;2.1647,8.2643,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;.2506,5.4466,0;-.2491,4.5804,0;-.2501,7.4464,0;.2502,6.5806,0;1.3676,2.514,0;.3673,3.5136,0;1.116,7.0809,0;-.3825,2.9464,0;2.1174,3.0812,0;
Duplicates	ChEBI182809_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182809_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182809_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182809_s0.sdf