CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190753_s0 (104647)

Formula C₂₂H₂₄O₇

MW 400.43

InChIKey ZAXFIZFEAVDKCA-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 2

Chiral_Centers 5

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.53

logP 1.6036

PSA 116.45

MR 105.389

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -243.27259

PM7_Total_Energy_ev -5092.40873

PM7_Electronic_Energy_ev -45338.11086

PM7_Dipole_Debye 4.48393

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.297

PM7_LUMO_Energy_ev -0.049

PM7_COSMO_Area_square_ang 356.25

PM7_COSMO_Volue_cubic_ang 476.48

PM7_Electron_Affinity_ev 0.049

PM7_Ionization_Energy_ev 9.297

PM7_Energy_Gap_ev 9.248

PM7_Global_Hardness_ev 4.624

PM7_Global_Softness_ev 0.21626297577854672

PM7_Chemical_Potential_ev -4.673

PM7_Electronigativity_ev 4.673

PM7_Back_Donation_Energy_ev -1.156

PM7_Electrophilicity_ev 2.361259623702422

OPENEYE_Name (2~{S},3~{S},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-[2-(3-phenylbut-3-enyl)phenoxy]tetrahydropyran-2-carboxylic acid

SMILES c1ccc(cc1)C(=C)CCc2ccccc2OC3C(C(C(C(O3)C(=O)O)O)O)O

Canonical_SMILES OC(=O)[C@H]1O[C@H](Oc2ccccc2CCC(=C)c2ccccc2)[C@H]([C@@H]([C@@H]1O)O)O

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

InChI_3D 1S/C22H24O7/c1-13(14-7-3-2-4-8-14)11-12-15-9-5-6-10-16(15)28-22-19(25)17(23)18(24)20(29-22)21(26)27/h2-10,17-20,22-25H,1,11-12H2,(H,26,27)/t17-,18+,19+,20+,22+/m1/s1

AuxInfo 1/1/N:13,1,2,3,4,5,6,7,8,9,22,21,14,10,11,12,18,17,19,16,15,20,27,26,28,23,25,29,24/E:(3,4)(7,8)(26,27)/F:13,1,2,3,4,5,6,7,8,9,22,21,14,10,11,12,18,17,19,16,15,20,27,26,28,25,23,29,24/E:(3,4)(7,8)/rA:53cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;s10d13;;s15;s16;s17;s18;s19;s11;s14s21;d15;s16s20;s15;s17;s18;s19;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s16;s17;s18;s19;s20;s21;s21;s22;s22;s25;s26;s27;s28;/rC:1.6883,8.685,0;2.3281,7.9163,0;.7018,8.521,0;4.1799,2.9521,0;3.8369,2.0128,0;1.9778,6.9742,0;.3515,7.5788,0;3.5424,3.7226,0;2.8463,1.8421,0;.9877,6.8006,0;2.5517,3.5519,0;2.1987,2.6108,0;-.3467,5.6964,0;.6393,5.8633,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.9143,4.3224,0;1.2768,5.0928,0;-.5734,3.2096,0;0,2.0104,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;1.8626,9.1536,0;2.8209,8.0005,0;.3836,8.9066,0;4.6727,3.037,0;4.1574,1.6289,0;2.2977,6.5899,0;-.1417,7.4968,0;3.7159,4.1915,0;2.6748,1.3724,0;-.521,5.2277,0;-.6655,6.0816,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;1.529,4.0036,0;2.2995,4.6411,0;1.662,5.4116,0;.8915,4.7741,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;

Duplicates ChEBI190753_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190753_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190753_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190753_s0.sdf

Formula	C₂₂H₂₄O₇
MW	400.43
InChIKey	ZAXFIZFEAVDKCA-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	2
Chiral_Centers	5
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.53
logP	1.6036
PSA	116.45
MR	105.389
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-243.27259
PM7_Total_Energy_ev	-5092.40873
PM7_Electronic_Energy_ev	-45338.11086
PM7_Dipole_Debye	4.48393
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.297
PM7_LUMO_Energy_ev	-0.049
PM7_COSMO_Area_square_ang	356.25
PM7_COSMO_Volue_cubic_ang	476.48
PM7_Electron_Affinity_ev	0.049
PM7_Ionization_Energy_ev	9.297
PM7_Energy_Gap_ev	9.248
PM7_Global_Hardness_ev	4.624
PM7_Global_Softness_ev	0.21626297577854672
PM7_Chemical_Potential_ev	-4.673
PM7_Electronigativity_ev	4.673
PM7_Back_Donation_Energy_ev	-1.156
PM7_Electrophilicity_ev	2.361259623702422
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-[2-(3-phenylbut-3-enyl)phenoxy]tetrahydropyran-2-carboxylic acid
SMILES	c1ccc(cc1)C(=C)CCc2ccccc2OC3C(C(C(C(O3)C(=O)O)O)O)O
Canonical_SMILES	OC(=O)[C@H]1O[C@H](Oc2ccccc2CCC(=C)c2ccccc2)[C@H]([C@@H]([C@@H]1O)O)O
InChI	1/C22H24O7/c1-13(14-7-3-2-4-8-14)11-12-15-9-5-6-10-16(15)28-22-19(25)17(23)18(24)20(29-22)21(26)27/h2-10,17-20,22-25H,1,11-12H2,(H,26,27)/f/h26H
InChI_3D	1S/C22H24O7/c1-13(14-7-3-2-4-8-14)11-12-15-9-5-6-10-16(15)28-22-19(25)17(23)18(24)20(29-22)21(26)27/h2-10,17-20,22-25H,1,11-12H2,(H,26,27)/t17-,18+,19+,20+,22+/m1/s1
AuxInfo	1/1/N:13,1,2,3,4,5,6,7,8,9,22,21,14,10,11,12,18,17,19,16,15,20,27,26,28,23,25,29,24/E:(3,4)(7,8)(26,27)/F:13,1,2,3,4,5,6,7,8,9,22,21,14,10,11,12,18,17,19,16,15,20,27,26,28,25,23,29,24/E:(3,4)(7,8)/rA:53cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;s10d13;;s15;s16;s17;s18;s19;s11;s14s21;d15;s16s20;s15;s17;s18;s19;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s16;s17;s18;s19;s20;s21;s21;s22;s22;s25;s26;s27;s28;/rC:1.6883,8.685,0;2.3281,7.9163,0;.7018,8.521,0;4.1799,2.9521,0;3.8369,2.0128,0;1.9778,6.9742,0;.3515,7.5788,0;3.5424,3.7226,0;2.8463,1.8421,0;.9877,6.8006,0;2.5517,3.5519,0;2.1987,2.6108,0;-.3467,5.6964,0;.6393,5.8633,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.9143,4.3224,0;1.2768,5.0928,0;-.5734,3.2096,0;0,2.0104,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;1.8626,9.1536,0;2.8209,8.0005,0;.3836,8.9066,0;4.6727,3.037,0;4.1574,1.6289,0;2.2977,6.5899,0;-.1417,7.4968,0;3.7159,4.1915,0;2.6748,1.3724,0;-.521,5.2277,0;-.6655,6.0816,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;1.529,4.0036,0;2.2995,4.6411,0;1.662,5.4116,0;.8915,4.7741,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;
Duplicates	ChEBI190753_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190753_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190753_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190753_s0.sdf