CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181033_s0 (96748)

Formula C₂₂H₂₂O₇

MW 398.41

InChIKey HITZIDGSAVZVQH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.04

logP 1.7458

PSA 102.29

MR 102.992

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -225.75154

PM7_Total_Energy_ev -5065.18389

PM7_Electronic_Energy_ev -42778.50418

PM7_Dipole_Debye 4.45804

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.058

PM7_LUMO_Energy_ev -0.656

PM7_COSMO_Area_square_ang 376.78

PM7_COSMO_Volue_cubic_ang 474.47

PM7_Electron_Affinity_ev 0.656

PM7_Ionization_Energy_ev 10.058

PM7_Energy_Gap_ev 9.402

PM7_Global_Hardness_ev 4.701

PM7_Global_Softness_ev 0.21272069772388855

PM7_Chemical_Potential_ev -5.357

PM7_Electronigativity_ev 5.357

PM7_Back_Donation_Energy_ev -1.17525

PM7_Electrophilicity_ev 3.0522706870878538

OPENEYE_Name [(3~{S},4~{S},5~{R},6~{S})-5-benzoyloxy-4,6-dihydroxy-3-methoxy-cyclohexen-1-yl]methyl benzoate

SMILES c1ccc(cc1)C(=O)OC2C(C(=CC(C2O)OC)COC(=O)c3ccccc3)O

Canonical_SMILES CO[C@H]1C=C(COC(=O)c2ccccc2)[C@@H]([C@H]([C@H]1O)OC(=O)c1ccccc1)O

InChI 1/C22H22O7/c1-27-17-12-16(13-28-21(25)14-8-4-2-5-9-14)18(23)20(19(17)24)29-22(26)15-10-6-3-7-11-15/h2-12,17-20,23-24H,13H2,1H3

InChI_3D 1S/C22H22O7/c1-27-17-12-16(13-28-21(25)14-8-4-2-5-9-14)18(23)20(19(17)24)29-22(26)15-10-6-3-7-11-15/h2-12,17-20,23-24H,13H2,1H3/t17-,18-,19-,20+/m0/s1

AuxInfo 1/0/N:21,2,1,5,6,3,4,9,10,7,8,13,22,12,11,14,17,18,19,20,16,15,25,26,24,23,29,28,27/E:(4,5)(6,7)(8,9)(10,11)/rA:51cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;s11;s12;s13;s14;s17;s18s19;;s14;d15;d16;s18;s19;s15s20;s16s22;s17s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s17;s18;s19;s20;s21;s21;s21;s22;s22;s25;s26;/rC:;-8.8198,4.871,0;-.8675,.4975,0;.8675,.4975,0;-8.1788,4.1034,0;-8.481,5.8119,0;-.8675,1.5027,0;.8675,1.5027,0;-7.189,4.2785,0;-7.4911,5.987,0;0,2.0104,0;-6.8401,5.2211,0;-2.1613,6.0479,0;-2.5042,5.1085,0;0,3.0104,0;-5.8554,5.3953,0;-1.1773,6.2264,0;-1.8566,4.3398,0;-.5297,5.4576,0;-.866,4.5104,0;1.2002,7.6083,0;-4.2275,4.8037,0;.866,3.5104,0;-5.5138,6.3352,0;-2.7226,3.8398,0;.991,4.5916,0;-.866,3.5104,0;-5.2122,4.6296,0;.3356,7.1058,0;0,-.5,0;-9.3121,4.7839,0;-1.3001,.2469,0;1.3001,.2469,0;-8.3502,3.6337,0;-8.8031,6.1943,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.8685,3.8947,0;-7.3217,6.4574,0;-2.4835,6.4303,0;-1.3502,6.6955,0;-1.6865,3.8696,0;-.2098,5.8419,0;-.3733,4.4255,0;.9489,8.0406,0;1.4515,7.1761,0;1.6325,7.8596,0;-4.3146,5.2961,0;-4.1404,4.3114,0;-2.7226,3.3398,0;1.4225,4.8441,0;

Duplicates ChEBI181033_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181033_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181033_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181033_s0.sdf

Formula	C₂₂H₂₂O₇
MW	398.41
InChIKey	HITZIDGSAVZVQH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.04
logP	1.7458
PSA	102.29
MR	102.992
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-225.75154
PM7_Total_Energy_ev	-5065.18389
PM7_Electronic_Energy_ev	-42778.50418
PM7_Dipole_Debye	4.45804
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.058
PM7_LUMO_Energy_ev	-0.656
PM7_COSMO_Area_square_ang	376.78
PM7_COSMO_Volue_cubic_ang	474.47
PM7_Electron_Affinity_ev	0.656
PM7_Ionization_Energy_ev	10.058
PM7_Energy_Gap_ev	9.402
PM7_Global_Hardness_ev	4.701
PM7_Global_Softness_ev	0.21272069772388855
PM7_Chemical_Potential_ev	-5.357
PM7_Electronigativity_ev	5.357
PM7_Back_Donation_Energy_ev	-1.17525
PM7_Electrophilicity_ev	3.0522706870878538
OPENEYE_Name	[(3~{S},4~{S},5~{R},6~{S})-5-benzoyloxy-4,6-dihydroxy-3-methoxy-cyclohexen-1-yl]methyl benzoate
SMILES	c1ccc(cc1)C(=O)OC2C(C(=CC(C2O)OC)COC(=O)c3ccccc3)O
Canonical_SMILES	CO[C@H]1C=C(COC(=O)c2ccccc2)[C@@H]([C@H]([C@H]1O)OC(=O)c1ccccc1)O
InChI	1/C22H22O7/c1-27-17-12-16(13-28-21(25)14-8-4-2-5-9-14)18(23)20(19(17)24)29-22(26)15-10-6-3-7-11-15/h2-12,17-20,23-24H,13H2,1H3
InChI_3D	1S/C22H22O7/c1-27-17-12-16(13-28-21(25)14-8-4-2-5-9-14)18(23)20(19(17)24)29-22(26)15-10-6-3-7-11-15/h2-12,17-20,23-24H,13H2,1H3/t17-,18-,19-,20+/m0/s1
AuxInfo	1/0/N:21,2,1,5,6,3,4,9,10,7,8,13,22,12,11,14,17,18,19,20,16,15,25,26,24,23,29,28,27/E:(4,5)(6,7)(8,9)(10,11)/rA:51cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;s11;s12;s13;s14;s17;s18s19;;s14;d15;d16;s18;s19;s15s20;s16s22;s17s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s17;s18;s19;s20;s21;s21;s21;s22;s22;s25;s26;/rC:;-8.8198,4.871,0;-.8675,.4975,0;.8675,.4975,0;-8.1788,4.1034,0;-8.481,5.8119,0;-.8675,1.5027,0;.8675,1.5027,0;-7.189,4.2785,0;-7.4911,5.987,0;0,2.0104,0;-6.8401,5.2211,0;-2.1613,6.0479,0;-2.5042,5.1085,0;0,3.0104,0;-5.8554,5.3953,0;-1.1773,6.2264,0;-1.8566,4.3398,0;-.5297,5.4576,0;-.866,4.5104,0;1.2002,7.6083,0;-4.2275,4.8037,0;.866,3.5104,0;-5.5138,6.3352,0;-2.7226,3.8398,0;.991,4.5916,0;-.866,3.5104,0;-5.2122,4.6296,0;.3356,7.1058,0;0,-.5,0;-9.3121,4.7839,0;-1.3001,.2469,0;1.3001,.2469,0;-8.3502,3.6337,0;-8.8031,6.1943,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.8685,3.8947,0;-7.3217,6.4574,0;-2.4835,6.4303,0;-1.3502,6.6955,0;-1.6865,3.8696,0;-.2098,5.8419,0;-.3733,4.4255,0;.9489,8.0406,0;1.4515,7.1761,0;1.6325,7.8596,0;-4.3146,5.2961,0;-4.1404,4.3114,0;-2.7226,3.3398,0;1.4225,4.8441,0;
Duplicates	ChEBI181033_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181033_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181033_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181033_s0.sdf