CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182351_s0 (97511)

Formula C₂₁H₂₂O₇

MW 386.4

InChIKey QPQHCRKTYXPSQG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.82

logP 3.5669

PSA 99.11

MR 104.022

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -215.00298

PM7_Total_Energy_ev -4941.70145

PM7_Electronic_Energy_ev -40409.40748

PM7_Dipole_Debye 8.21686

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.919

PM7_LUMO_Energy_ev -1.206

PM7_COSMO_Area_square_ang 383.87

PM7_COSMO_Volue_cubic_ang 450.72

PM7_Electron_Affinity_ev 1.206

PM7_Ionization_Energy_ev 8.919

PM7_Energy_Gap_ev 7.713

PM7_Global_Hardness_ev 3.8565

PM7_Global_Softness_ev 0.25930247633864906

PM7_Chemical_Potential_ev -5.0625

PM7_Electronigativity_ev 5.0625

PM7_Back_Donation_Energy_ev -0.964125

PM7_Electrophilicity_ev 3.3228194282380397

OPENEYE_Name [(2~{S})-2-hydroxy-1,1-dimethyl-3-(7-oxofuro[3,2-g]chromen-9-yl)oxy-propyl] (~{Z})-2-methylbut-2-enoate

SMILES c1coc2c1cc3c(c2OCC(C(C)(C)OC(=O)C(=CC)C)O)oc(=O)cc3

Canonical_SMILES C/C=C(/C(=O)OC([C@H](COc1c2occc2cc2c1oc(=O)cc2)O)(C)C)C

InChI 1/C21H22O7/c1-5-12(2)20(24)28-21(3,4)15(22)11-26-19-17-14(8-9-25-17)10-13-6-7-16(23)27-18(13)19/h5-10,15,22H,11H2,1-4H3

InChI_3D 1S/C21H22O7/c1-5-12(2)20(24)28-21(3,4)15(22)11-26-19-17-14(8-9-25-17)10-13-6-7-16(23)27-18(13)19/h5-10,15,22H,11H2,1-4H3/b12-5-/t15-/m0/s1

AuxInfo 1/0/N:15,16,17,18,12,9,10,1,3,2,19,13,5,4,20,11,6,7,8,14,21,26,22,23,24,27,25,28/E:(3,4)/rA:50cCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;s4;d5;d6s7;s5;d9;s10;;w12;s13;s12;s13;;;;s19;s17s18s20;d11;d14;s3s6;s7s11;s20;s8s19;s14s21;s1;s2;s3;s9;s10;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s26;/rC:4.4354,-.3289,0;2.6096,-.5114,0;5.0324,.4839,0;3.4778,-.0124,0;1.7424,-.0104,0;3.483,.9962,0;1.7427,.9968,0;2.6103,1.5028,0;.8635,-.5044,0;;.005,1.0056,0;1.507,6.5998,0;.507,6.5987,0;.0079,5.7322,0;2.0062,7.4663,0;.0062,7.4643,0;-.4894,3.1336,0;-.8568,4.4993,0;1.7428,3.0019,0;.8762,3.501,0;.0097,4.0002,0;-.8597,1.5079,0;-.9921,5.7312,0;4.4438,1.3027,0;.8737,1.5068,0;.3771,2.6345,0;2.6093,2.5028,0;.5088,4.8667,0;4.5875,-.8052,0;2.609,-1.0114,0;5.5324,.4813,0;.8593,-1.0044,0;-.4343,-.2478,0;1.7575,6.167,0;1.5729,7.7159,0;2.4394,7.2167,0;2.2557,7.8996,0;-.4266,7.2138,0;.4389,7.7147,0;-.2443,7.897,0;-.0562,2.8841,0;-.9227,3.3832,0;-.739,2.7004,0;-1.1064,4.066,0;-.6073,4.9325,0;-1.2901,4.7488,0;1.9923,3.4352,0;1.4932,2.5687,0;1.1258,3.9343,0;.6275,2.2017,0;

Duplicates ChEBI182351_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182351_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182351_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182351_s0.sdf

Formula	C₂₁H₂₂O₇
MW	386.4
InChIKey	QPQHCRKTYXPSQG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.82
logP	3.5669
PSA	99.11
MR	104.022
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-215.00298
PM7_Total_Energy_ev	-4941.70145
PM7_Electronic_Energy_ev	-40409.40748
PM7_Dipole_Debye	8.21686
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.919
PM7_LUMO_Energy_ev	-1.206
PM7_COSMO_Area_square_ang	383.87
PM7_COSMO_Volue_cubic_ang	450.72
PM7_Electron_Affinity_ev	1.206
PM7_Ionization_Energy_ev	8.919
PM7_Energy_Gap_ev	7.713
PM7_Global_Hardness_ev	3.8565
PM7_Global_Softness_ev	0.25930247633864906
PM7_Chemical_Potential_ev	-5.0625
PM7_Electronigativity_ev	5.0625
PM7_Back_Donation_Energy_ev	-0.964125
PM7_Electrophilicity_ev	3.3228194282380397
OPENEYE_Name	[(2~{S})-2-hydroxy-1,1-dimethyl-3-(7-oxofuro[3,2-g]chromen-9-yl)oxy-propyl] (~{Z})-2-methylbut-2-enoate
SMILES	c1coc2c1cc3c(c2OCC(C(C)(C)OC(=O)C(=CC)C)O)oc(=O)cc3
Canonical_SMILES	C/C=C(/C(=O)OC([C@H](COc1c2occc2cc2c1oc(=O)cc2)O)(C)C)C
InChI	1/C21H22O7/c1-5-12(2)20(24)28-21(3,4)15(22)11-26-19-17-14(8-9-25-17)10-13-6-7-16(23)27-18(13)19/h5-10,15,22H,11H2,1-4H3
InChI_3D	1S/C21H22O7/c1-5-12(2)20(24)28-21(3,4)15(22)11-26-19-17-14(8-9-25-17)10-13-6-7-16(23)27-18(13)19/h5-10,15,22H,11H2,1-4H3/b12-5-/t15-/m0/s1
AuxInfo	1/0/N:15,16,17,18,12,9,10,1,3,2,19,13,5,4,20,11,6,7,8,14,21,26,22,23,24,27,25,28/E:(3,4)/rA:50cCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;s4;d5;d6s7;s5;d9;s10;;w12;s13;s12;s13;;;;s19;s17s18s20;d11;d14;s3s6;s7s11;s20;s8s19;s14s21;s1;s2;s3;s9;s10;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s26;/rC:4.4354,-.3289,0;2.6096,-.5114,0;5.0324,.4839,0;3.4778,-.0124,0;1.7424,-.0104,0;3.483,.9962,0;1.7427,.9968,0;2.6103,1.5028,0;.8635,-.5044,0;;.005,1.0056,0;1.507,6.5998,0;.507,6.5987,0;.0079,5.7322,0;2.0062,7.4663,0;.0062,7.4643,0;-.4894,3.1336,0;-.8568,4.4993,0;1.7428,3.0019,0;.8762,3.501,0;.0097,4.0002,0;-.8597,1.5079,0;-.9921,5.7312,0;4.4438,1.3027,0;.8737,1.5068,0;.3771,2.6345,0;2.6093,2.5028,0;.5088,4.8667,0;4.5875,-.8052,0;2.609,-1.0114,0;5.5324,.4813,0;.8593,-1.0044,0;-.4343,-.2478,0;1.7575,6.167,0;1.5729,7.7159,0;2.4394,7.2167,0;2.2557,7.8996,0;-.4266,7.2138,0;.4389,7.7147,0;-.2443,7.897,0;-.0562,2.8841,0;-.9227,3.3832,0;-.739,2.7004,0;-1.1064,4.066,0;-.6073,4.9325,0;-1.2901,4.7488,0;1.9923,3.4352,0;1.4932,2.5687,0;1.1258,3.9343,0;.6275,2.2017,0;
Duplicates	ChEBI182351_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182351_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182351_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182351_s0.sdf