CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191520_s0 (105310)

Formula C₂₂H₂₄O₇

MW 400.43

InChIKey OGMLCVIGGGKOIW-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.47

logP 1.2199

PSA 116.45

MR 104.789

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -241.85428

PM7_Total_Energy_ev -5092.38183

PM7_Electronic_Energy_ev -44027.22645

PM7_Dipole_Debye 4.10584

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.478

PM7_LUMO_Energy_ev -0.085

PM7_COSMO_Area_square_ang 376.27

PM7_COSMO_Volue_cubic_ang 481.39

PM7_Electron_Affinity_ev 0.085

PM7_Ionization_Energy_ev 9.478

PM7_Energy_Gap_ev 9.393

PM7_Global_Hardness_ev 4.6965

PM7_Global_Softness_ev 0.21292451825827743

PM7_Chemical_Potential_ev -4.7815

PM7_Electronigativity_ev 4.7815

PM7_Back_Donation_Energy_ev -1.174125

PM7_Electrophilicity_ev 2.434019189822208

OPENEYE_Name (2~{S},3~{S},4~{R},5~{S},6~{S})-6-[(1~{S})-1-benzyl-2-phenyl-allyloxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c1ccc(cc1)C(=C)C(Cc2ccccc2)OC3C(C(C(C(O3)C(=O)O)O)O)O

Canonical_SMILES O[C@H]1[C@H](O)[C@H](O[C@@H]([C@H]1O)C(=O)O)O[C@H](C(=C)c1ccccc1)Cc1ccccc1

InChI 1/C22H24O7/c1-13(15-10-6-3-7-11-15)16(12-14-8-4-2-5-9-14)28-22-19(25)17(23)18(24)20(29-22)21(26)27/h2-11,16-20,22-25H,1,12H2,(H,26,27)/f/h26H

InChI_3D 1S/C22H24O7/c1-13(15-10-6-3-7-11-15)16(12-14-8-4-2-5-9-14)28-22-19(25)17(23)18(24)20(29-22)21(26)27/h2-11,16-20,22-25H,1,12H2,(H,26,27)/t16-,17+,18-,19-,20-,22-/m0/s1

AuxInfo 1/1/N:13,2,1,5,6,3,4,9,10,7,8,21,14,12,11,22,18,17,19,16,15,20,27,26,28,23,25,29,24/E:(4,5)(6,7)(8,9)(10,11)(26,27)/F:13,2,1,5,6,3,4,9,10,7,8,21,14,12,11,22,18,17,19,16,15,20,27,26,28,25,23,29,24/E:(4,5)(6,7)(8,9)(10,11)/rA:53cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s11d13;;s15;s16;s17;s18;s19;s12;s14s21;d15;s16s20;s15;s17;s18;s19;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s16;s17;s18;s19;s20;s21;s21;s22;s25;s26;s27;s28;/rC:5.0702,5.6634,0;-1.9449,5.4696,0;4.1329,6.0118,0;5.2429,4.6784,0;-1.1782,6.1116,0;-1.778,4.4836,0;3.3603,5.3687,0;4.4703,4.0353,0;-.235,5.7641,0;-.8348,4.1361,0;3.5251,4.3772,0;-.0585,4.7746,0;2.9263,2.7519,0;2.7566,3.7374,0;-2.5903,1.1954,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;.8799,4.4288,0;1.8182,4.0831,0;-3.2346,1.9602,0;0,2.0104,0;-2.9305,.2551,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.4725,3.1448,0;5.4545,5.9833,0;-2.4141,5.6424,0;4.0487,6.5047,0;5.7123,4.5062,0;-1.2638,6.6042,0;-2.1627,4.1643,0;2.8917,5.543,0;4.5567,3.5428,0;.1484,6.0851,0;-.7513,3.6431,0;3.3955,2.5791,0;2.542,2.4321,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;1.0527,4.898,0;.707,3.9597,0;1.9911,4.5523,0;-3.4227,.1673,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;

Duplicates ChEBI191520_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191520_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191520_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191520_s0.sdf

Formula	C₂₂H₂₄O₇
MW	400.43
InChIKey	OGMLCVIGGGKOIW-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.47
logP	1.2199
PSA	116.45
MR	104.789
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-241.85428
PM7_Total_Energy_ev	-5092.38183
PM7_Electronic_Energy_ev	-44027.22645
PM7_Dipole_Debye	4.10584
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.478
PM7_LUMO_Energy_ev	-0.085
PM7_COSMO_Area_square_ang	376.27
PM7_COSMO_Volue_cubic_ang	481.39
PM7_Electron_Affinity_ev	0.085
PM7_Ionization_Energy_ev	9.478
PM7_Energy_Gap_ev	9.393
PM7_Global_Hardness_ev	4.6965
PM7_Global_Softness_ev	0.21292451825827743
PM7_Chemical_Potential_ev	-4.7815
PM7_Electronigativity_ev	4.7815
PM7_Back_Donation_Energy_ev	-1.174125
PM7_Electrophilicity_ev	2.434019189822208
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{S},6~{S})-6-[(1~{S})-1-benzyl-2-phenyl-allyloxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1ccc(cc1)C(=C)C(Cc2ccccc2)OC3C(C(C(C(O3)C(=O)O)O)O)O
Canonical_SMILES	O[C@H]1[C@H](O)[C@H](O[C@@H]([C@H]1O)C(=O)O)O[C@H](C(=C)c1ccccc1)Cc1ccccc1
InChI	1/C22H24O7/c1-13(15-10-6-3-7-11-15)16(12-14-8-4-2-5-9-14)28-22-19(25)17(23)18(24)20(29-22)21(26)27/h2-11,16-20,22-25H,1,12H2,(H,26,27)/f/h26H
InChI_3D	1S/C22H24O7/c1-13(15-10-6-3-7-11-15)16(12-14-8-4-2-5-9-14)28-22-19(25)17(23)18(24)20(29-22)21(26)27/h2-11,16-20,22-25H,1,12H2,(H,26,27)/t16-,17+,18-,19-,20-,22-/m0/s1
AuxInfo	1/1/N:13,2,1,5,6,3,4,9,10,7,8,21,14,12,11,22,18,17,19,16,15,20,27,26,28,23,25,29,24/E:(4,5)(6,7)(8,9)(10,11)(26,27)/F:13,2,1,5,6,3,4,9,10,7,8,21,14,12,11,22,18,17,19,16,15,20,27,26,28,25,23,29,24/E:(4,5)(6,7)(8,9)(10,11)/rA:53cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s11d13;;s15;s16;s17;s18;s19;s12;s14s21;d15;s16s20;s15;s17;s18;s19;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s16;s17;s18;s19;s20;s21;s21;s22;s25;s26;s27;s28;/rC:5.0702,5.6634,0;-1.9449,5.4696,0;4.1329,6.0118,0;5.2429,4.6784,0;-1.1782,6.1116,0;-1.778,4.4836,0;3.3603,5.3687,0;4.4703,4.0353,0;-.235,5.7641,0;-.8348,4.1361,0;3.5251,4.3772,0;-.0585,4.7746,0;2.9263,2.7519,0;2.7566,3.7374,0;-2.5903,1.1954,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;.8799,4.4288,0;1.8182,4.0831,0;-3.2346,1.9602,0;0,2.0104,0;-2.9305,.2551,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.4725,3.1448,0;5.4545,5.9833,0;-2.4141,5.6424,0;4.0487,6.5047,0;5.7123,4.5062,0;-1.2638,6.6042,0;-2.1627,4.1643,0;2.8917,5.543,0;4.5567,3.5428,0;.1484,6.0851,0;-.7513,3.6431,0;3.3955,2.5791,0;2.542,2.4321,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;1.0527,4.898,0;.707,3.9597,0;1.9911,4.5523,0;-3.4227,.1673,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;
Duplicates	ChEBI191520_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191520_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191520_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191520_s0.sdf