CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182235 (97444)

Formula C₁₉H₂₂O₈

MW 378.38

InChIKey DNABNTQMDXKPON-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 8

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.01

logP 0.2351

PSA 136.68

MR 95.2767

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -305.71988

PM7_Total_Energy_ev -4992.69142

PM7_Electronic_Energy_ev -41704.03051

PM7_Dipole_Debye 6.49519

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.849

PM7_LUMO_Energy_ev -1.235

PM7_COSMO_Area_square_ang 341.38

PM7_COSMO_Volue_cubic_ang 418.82

PM7_Electron_Affinity_ev 1.235

PM7_Ionization_Energy_ev 8.849

PM7_Energy_Gap_ev 7.614

PM7_Global_Hardness_ev 3.807

PM7_Global_Softness_ev 0.2626740215392698

PM7_Chemical_Potential_ev -5.042

PM7_Electronigativity_ev 5.042

PM7_Back_Donation_Energy_ev -0.95175

PM7_Electrophilicity_ev 3.338818492251116

OPENEYE_Name 1-[8-hydroxy-3-methyl-1-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2-naphthyl]ethanone

SMILES c1cc2cc(c(c(c2c(c1)O)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C)C

Canonical_SMILES OC[C@H]1O[C@@H](Oc2c(C(=O)C)c(C)cc3c2c(O)ccc3)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C19H22O8/c1-8-6-10-4-3-5-11(22)14(10)18(13(8)9(2)21)27-19-17(25)16(24)15(23)12(7-20)26-19/h3-6,12,15-17,19-20,22-25H,7H2,1-2H3

InChI_3D 1S/C19H22O8/c1-8-6-10-4-3-5-11(22)14(10)18(13(8)9(2)21)27-19-17(25)16(24)15(23)12(7-20)26-19/h3-6,12,15-17,19-20,22-25H,7H2,1-2H3/t12-,15-,16+,17-,19+/m1/s1

AuxInfo 1/0/N:17,18,1,2,3,4,19,8,11,5,9,15,7,6,13,12,14,10,16,26,20,22,24,23,25,21,27/rA:49cCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;s5;;s4d7;d3s6;d6s7;s7;;s12;s12;s13;s14;s8;s11;s15;d11;s15s16;s9;s12;s13;s14;s19;s10s16;s1;s2;s3;s4;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s22;s23;s24;s25;s26;/rC:4.2375,6.2635,0;4.8853,5.4945,0;3.2464,6.0926,0;5.1787,3.7862,0;4.5324,4.5529,0;3.5415,4.3808,0;3.8389,2.6687,0;4.8297,2.8408,0;2.9033,5.1528,0;3.1971,3.4419,0;3.4932,1.7304,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.9499,1.4963,0;4.1329,.9618,0;-1.4725,3.1448,0;2.5077,1.5606,0;0,2.0104,0;1.9177,4.9832,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.4725,3.1448,0;4.4089,6.7332,0;5.3781,5.5794,0;2.9259,6.4764,0;5.6712,3.8724,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;6.334,1.8163,0;5.5657,1.1762,0;6.2699,1.1121,0;4.5172,1.2817,0;3.7487,.6419,0;4.4528,.5775,0;-1.9417,2.9719,0;-1.0033,3.3177,0;1.7448,4.514,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;

Duplicates ChEBI182235;ChEBI182865_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182235.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182235.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182235.sdf

Formula	C₁₉H₂₂O₈
MW	378.38
InChIKey	DNABNTQMDXKPON-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	8
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.01
logP	0.2351
PSA	136.68
MR	95.2767
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-305.71988
PM7_Total_Energy_ev	-4992.69142
PM7_Electronic_Energy_ev	-41704.03051
PM7_Dipole_Debye	6.49519
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.849
PM7_LUMO_Energy_ev	-1.235
PM7_COSMO_Area_square_ang	341.38
PM7_COSMO_Volue_cubic_ang	418.82
PM7_Electron_Affinity_ev	1.235
PM7_Ionization_Energy_ev	8.849
PM7_Energy_Gap_ev	7.614
PM7_Global_Hardness_ev	3.807
PM7_Global_Softness_ev	0.2626740215392698
PM7_Chemical_Potential_ev	-5.042
PM7_Electronigativity_ev	5.042
PM7_Back_Donation_Energy_ev	-0.95175
PM7_Electrophilicity_ev	3.338818492251116
OPENEYE_Name	1-[8-hydroxy-3-methyl-1-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2-naphthyl]ethanone
SMILES	c1cc2cc(c(c(c2c(c1)O)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C)C
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2c(C(=O)C)c(C)cc3c2c(O)ccc3)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C19H22O8/c1-8-6-10-4-3-5-11(22)14(10)18(13(8)9(2)21)27-19-17(25)16(24)15(23)12(7-20)26-19/h3-6,12,15-17,19-20,22-25H,7H2,1-2H3
InChI_3D	1S/C19H22O8/c1-8-6-10-4-3-5-11(22)14(10)18(13(8)9(2)21)27-19-17(25)16(24)15(23)12(7-20)26-19/h3-6,12,15-17,19-20,22-25H,7H2,1-2H3/t12-,15-,16+,17-,19+/m1/s1
AuxInfo	1/0/N:17,18,1,2,3,4,19,8,11,5,9,15,7,6,13,12,14,10,16,26,20,22,24,23,25,21,27/rA:49cCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;s5;;s4d7;d3s6;d6s7;s7;;s12;s12;s13;s14;s8;s11;s15;d11;s15s16;s9;s12;s13;s14;s19;s10s16;s1;s2;s3;s4;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s22;s23;s24;s25;s26;/rC:4.2375,6.2635,0;4.8853,5.4945,0;3.2464,6.0926,0;5.1787,3.7862,0;4.5324,4.5529,0;3.5415,4.3808,0;3.8389,2.6687,0;4.8297,2.8408,0;2.9033,5.1528,0;3.1971,3.4419,0;3.4932,1.7304,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.9499,1.4963,0;4.1329,.9618,0;-1.4725,3.1448,0;2.5077,1.5606,0;0,2.0104,0;1.9177,4.9832,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.4725,3.1448,0;4.4089,6.7332,0;5.3781,5.5794,0;2.9259,6.4764,0;5.6712,3.8724,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;6.334,1.8163,0;5.5657,1.1762,0;6.2699,1.1121,0;4.5172,1.2817,0;3.7487,.6419,0;4.4528,.5775,0;-1.9417,2.9719,0;-1.0033,3.3177,0;1.7448,4.514,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;
Duplicates	ChEBI182235;ChEBI182865_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182235.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182235.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182235.sdf