CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187173_s0 (101615)

Formula C₂₀H₂₈O₇

MW 380.44

InChIKey HCXGDBGBKRCEJH-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 13

Unbranched_Chain 5

Chiral_Centers 5

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 2.55

logP 1.5591

PSA 116.45

MR 99.5302

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -287.66262

PM7_Total_Energy_ev -4901.6173

PM7_Electronic_Energy_ev -41149.79333

PM7_Dipole_Debye 4.40476

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.678

PM7_LUMO_Energy_ev 0.129

PM7_COSMO_Area_square_ang 389.67

PM7_COSMO_Volue_cubic_ang 470.96

PM7_Electron_Affinity_ev -0.129

PM7_Ionization_Energy_ev 9.678

PM7_Energy_Gap_ev 9.807

PM7_Global_Hardness_ev 4.9035

PM7_Global_Softness_ev 0.20393596410727033

PM7_Chemical_Potential_ev -4.7745

PM7_Electronigativity_ev 4.7745

PM7_Back_Donation_Energy_ev -1.225875

PM7_Electrophilicity_ev 2.3244468491893544

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

SMILES c1ccc(cc1)C=C(CCCCC)COC2C(C(C(C(O2)C(=O)O)O)O)O

Canonical_SMILES CCCCC/C(=C/c1ccccc1)/CO[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C20H28O7/c1-2-3-5-10-14(11-13-8-6-4-7-9-13)12-26-20-17(23)15(21)16(22)18(27-20)19(24)25/h4,6-9,11,15-18,20-23H,2-3,5,10,12H2,1H3,(H,24,25)/f/h24H

InChI_3D 1S/C20H28O7/c1-2-3-5-10-14(11-13-8-6-4-7-9-13)12-26-20-17(23)15(21)16(22)18(27-20)19(24)25/h4,6-9,11,15-18,20-23H,2-3,5,10,12H2,1H3,(H,24,25)/b14-11-/t15-,16+,17+,18+,20+/m1/s1

AuxInfo 1/1/N:15,18,20,1,19,2,3,4,5,16,7,17,6,8,12,11,13,10,9,14,25,24,26,21,23,27,22/E:(6,7)(8,9)(24,25)/F:15,18,20,1,19,2,3,4,5,16,7,17,6,8,12,11,13,10,9,14,25,24,26,23,21,27,22/E:(6,7)(8,9)/rA:55cCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;;s9;s10;s11;s12;s13;;s8;s8;s15;s16;s18s19;d9;s10s14;s9;s11;s12;s13;s14s17;s1;s2;s3;s4;s5;s7;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s24;s25;s26;/rC:4.1901,8.016,0;3.2041,7.8491,0;4.8322,7.2493,0;2.8566,6.9059,0;4.4847,6.3061,0;3.4951,6.1296,0;2.8901,4.4875,0;1.9046,4.3177,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-1.2942,8.1606,0;1.2649,5.0863,0;1.5589,3.3794,0;-.6544,7.392,0;.6251,5.8549,0;-.0147,6.6234,0;-.5734,3.2096,0;0,2.0104,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;4.363,8.4852,0;2.8848,8.2339,0;5.3248,7.3349,0;2.3636,6.8225,0;4.8057,5.9227,0;3.21,4.1032,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-.9099,8.4804,0;-1.6785,7.8407,0;-1.6141,8.5448,0;1.6492,5.4062,0;.8806,4.7664,0;1.0898,3.5522,0;2.0281,3.2065,0;-1.0387,7.0721,0;-.2702,7.7119,0;1.0094,6.1747,0;.2408,5.535,0;-.3989,6.3035,0;.3696,6.9433,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;

Duplicates ChEBI187173_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187173_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187173_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187173_s0.sdf

Formula	C₂₀H₂₈O₇
MW	380.44
InChIKey	HCXGDBGBKRCEJH-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	13
Unbranched_Chain	5
Chiral_Centers	5
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	2.55
logP	1.5591
PSA	116.45
MR	99.5302
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-287.66262
PM7_Total_Energy_ev	-4901.6173
PM7_Electronic_Energy_ev	-41149.79333
PM7_Dipole_Debye	4.40476
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.678
PM7_LUMO_Energy_ev	0.129
PM7_COSMO_Area_square_ang	389.67
PM7_COSMO_Volue_cubic_ang	470.96
PM7_Electron_Affinity_ev	-0.129
PM7_Ionization_Energy_ev	9.678
PM7_Energy_Gap_ev	9.807
PM7_Global_Hardness_ev	4.9035
PM7_Global_Softness_ev	0.20393596410727033
PM7_Chemical_Potential_ev	-4.7745
PM7_Electronigativity_ev	4.7745
PM7_Back_Donation_Energy_ev	-1.225875
PM7_Electrophilicity_ev	2.3244468491893544
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{S},6~{S})-6-[(2~{Z})-2-benzylideneheptoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1ccc(cc1)C=C(CCCCC)COC2C(C(C(C(O2)C(=O)O)O)O)O
Canonical_SMILES	CCCCC/C(=C/c1ccccc1)/CO[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C20H28O7/c1-2-3-5-10-14(11-13-8-6-4-7-9-13)12-26-20-17(23)15(21)16(22)18(27-20)19(24)25/h4,6-9,11,15-18,20-23H,2-3,5,10,12H2,1H3,(H,24,25)/f/h24H
InChI_3D	1S/C20H28O7/c1-2-3-5-10-14(11-13-8-6-4-7-9-13)12-26-20-17(23)15(21)16(22)18(27-20)19(24)25/h4,6-9,11,15-18,20-23H,2-3,5,10,12H2,1H3,(H,24,25)/b14-11-/t15-,16+,17+,18+,20+/m1/s1
AuxInfo	1/1/N:15,18,20,1,19,2,3,4,5,16,7,17,6,8,12,11,13,10,9,14,25,24,26,21,23,27,22/E:(6,7)(8,9)(24,25)/F:15,18,20,1,19,2,3,4,5,16,7,17,6,8,12,11,13,10,9,14,25,24,26,23,21,27,22/E:(6,7)(8,9)/rA:55cCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;;s9;s10;s11;s12;s13;;s8;s8;s15;s16;s18s19;d9;s10s14;s9;s11;s12;s13;s14s17;s1;s2;s3;s4;s5;s7;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s24;s25;s26;/rC:4.1901,8.016,0;3.2041,7.8491,0;4.8322,7.2493,0;2.8566,6.9059,0;4.4847,6.3061,0;3.4951,6.1296,0;2.8901,4.4875,0;1.9046,4.3177,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-1.2942,8.1606,0;1.2649,5.0863,0;1.5589,3.3794,0;-.6544,7.392,0;.6251,5.8549,0;-.0147,6.6234,0;-.5734,3.2096,0;0,2.0104,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;4.363,8.4852,0;2.8848,8.2339,0;5.3248,7.3349,0;2.3636,6.8225,0;4.8057,5.9227,0;3.21,4.1032,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-.9099,8.4804,0;-1.6785,7.8407,0;-1.6141,8.5448,0;1.6492,5.4062,0;.8806,4.7664,0;1.0898,3.5522,0;2.0281,3.2065,0;-1.0387,7.0721,0;-.2702,7.7119,0;1.0094,6.1747,0;.2408,5.535,0;-.3989,6.3035,0;.3696,6.9433,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;
Duplicates	ChEBI187173_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187173_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187173_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187173_s0.sdf