CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7453 (3312)

Formula C₁₉H₂₂O₇

MW 362.38

InChIKey DGNOPGIIPQKNHD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 52

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 8

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 0.21

logP 0.7577

PSA 109.5

MR 88.6136

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -231.55003

PM7_Total_Energy_ev -4696.18897

PM7_Electronic_Energy_ev -39700.76088

PM7_Dipole_Debye 3.75677

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.94

PM7_LUMO_Energy_ev -0.86

PM7_COSMO_Area_square_ang 324.66

PM7_COSMO_Volue_cubic_ang 406.05

PM7_Electron_Affinity_ev 0.86

PM7_Ionization_Energy_ev 9.94

PM7_Energy_Gap_ev 9.08

PM7_Global_Hardness_ev 4.54

PM7_Global_Softness_ev 0.22026431718061673

PM7_Chemical_Potential_ev -5.4

PM7_Electronigativity_ev 5.4

PM7_Back_Donation_Energy_ev -1.135

PM7_Electrophilicity_ev 3.211453744493392

OPENEYE_Name (1~{S},2~{R},4~{S},5~{R},6~{R},9~{S},10~{R},17~{R})-5,10-dihydroxy-12-isopropyl-1,6-dimethyl-3,8,13-trioxapentacyclo[7.7.1.0^{2,4}.0^{6,17}.0^{11,16}]heptadeca-11,15-diene-7,14-dione

SMILES c1c2c(c(oc1=O)C(C)C)C(C3C4C2(C5C(O5)C(C4(C(=O)O3)C)O)C)O

Canonical_SMILES O=c1oc(C(C)C)c2c(c1)[C@@]1(C)[C@H]3O[C@H]3[C@@H]([C@]3([C@@H]1[C@@H]([C@@H]2O)OC3=O)C)O

InChI 1/C19H22O7/c1-6(2)11-9-7(5-8(20)24-11)18(3)14-12(10(9)21)26-17(23)19(14,4)15(22)13-16(18)25-13/h5-6,10,12-16,21-22H,1-4H3

InChI_3D 1S/C19H22O7/c1-6(2)11-9-7(5-8(20)24-11)18(3)14-12(10(9)21)26-17(23)19(14,4)15(22)13-16(18)25-13/h5-6,10,12-16,21-22H,1-4H3/t10-,12-,13+,14-,15+,16+,18-,19-/m1/s1

AuxInfo 1/0/N:17,18,15,16,1,19,2,5,3,7,4,9,10,8,12,11,6,13,14,20,25,26,21,22,24,23/E:(1,2)/rA:48cCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s1;;s3;;s7s8;;s10;s10;s2s8s11;s6s8s12;s13;s14;;;s4s17s18;d5;d6;s4s5;s6s9;s10s11;s7;s12;s1;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s25;s26;/rC:;-.5,-.866,0;0,-1.7321,0;1,-1.7321,0;1,0,0;-3.309,-2.6831,0;-.5,-2.5981,0;-2,-1.7321,0;-1.5,-2.5981,0;-3,0,0;-2,0,0;-3.5,-.866,0;-1.5,-.866,0;-3,-1.732,0;-.625,.6495,0;-4.7404,-1.915,0;2.366,-2.0981,0;2,-3.4641,0;1.5,-2.5981,0;1.5,.866,0;-4.2601,-2.9921,0;1.5,-.866,0;-2.5,-3.2709,0;-2.5,.866,0;-.8039,-4.3215,0;-4.8406,.2589,0;-.25,.433,0;-.0302,-2.7691,0;-1.5,-1.7321,0;-1.2966,-3.0548,0;-3.433,.25,0;-2.25,-.433,0;-3.883,-1.1874,0;-1.058,.8995,0;-.375,1.0825,0;-.192,.3995,0;-4.6881,-2.4122,0;-4.7927,-1.4177,0;-5.2377,-1.9672,0;2.116,-1.6651,0;2.616,-2.5311,0;2.799,-1.8481,0;2.433,-3.2141,0;1.567,-3.7141,0;2.25,-3.8971,0;1.067,-2.8481,0;-.4209,-4.6429,0;-5.3104,.0878,0;

Duplicates ChEBI7453

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7453.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7453.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7453.sdf

Formula	C₁₉H₂₂O₇
MW	362.38
InChIKey	DGNOPGIIPQKNHD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	52
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	8
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	0.21
logP	0.7577
PSA	109.5
MR	88.6136
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-231.55003
PM7_Total_Energy_ev	-4696.18897
PM7_Electronic_Energy_ev	-39700.76088
PM7_Dipole_Debye	3.75677
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.94
PM7_LUMO_Energy_ev	-0.86
PM7_COSMO_Area_square_ang	324.66
PM7_COSMO_Volue_cubic_ang	406.05
PM7_Electron_Affinity_ev	0.86
PM7_Ionization_Energy_ev	9.94
PM7_Energy_Gap_ev	9.08
PM7_Global_Hardness_ev	4.54
PM7_Global_Softness_ev	0.22026431718061673
PM7_Chemical_Potential_ev	-5.4
PM7_Electronigativity_ev	5.4
PM7_Back_Donation_Energy_ev	-1.135
PM7_Electrophilicity_ev	3.211453744493392
OPENEYE_Name	(1~{S},2~{R},4~{S},5~{R},6~{R},9~{S},10~{R},17~{R})-5,10-dihydroxy-12-isopropyl-1,6-dimethyl-3,8,13-trioxapentacyclo[7.7.1.0^{2,4}.0^{6,17}.0^{11,16}]heptadeca-11,15-diene-7,14-dione
SMILES	c1c2c(c(oc1=O)C(C)C)C(C3C4C2(C5C(O5)C(C4(C(=O)O3)C)O)C)O
Canonical_SMILES	O=c1oc(C(C)C)c2c(c1)[C@@]1(C)[C@H]3O[C@H]3[C@@H]([C@]3([C@@H]1[C@@H]([C@@H]2O)OC3=O)C)O
InChI	1/C19H22O7/c1-6(2)11-9-7(5-8(20)24-11)18(3)14-12(10(9)21)26-17(23)19(14,4)15(22)13-16(18)25-13/h5-6,10,12-16,21-22H,1-4H3
InChI_3D	1S/C19H22O7/c1-6(2)11-9-7(5-8(20)24-11)18(3)14-12(10(9)21)26-17(23)19(14,4)15(22)13-16(18)25-13/h5-6,10,12-16,21-22H,1-4H3/t10-,12-,13+,14-,15+,16+,18-,19-/m1/s1
AuxInfo	1/0/N:17,18,15,16,1,19,2,5,3,7,4,9,10,8,12,11,6,13,14,20,25,26,21,22,24,23/E:(1,2)/rA:48cCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s1;;s3;;s7s8;;s10;s10;s2s8s11;s6s8s12;s13;s14;;;s4s17s18;d5;d6;s4s5;s6s9;s10s11;s7;s12;s1;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s25;s26;/rC:;-.5,-.866,0;0,-1.7321,0;1,-1.7321,0;1,0,0;-3.309,-2.6831,0;-.5,-2.5981,0;-2,-1.7321,0;-1.5,-2.5981,0;-3,0,0;-2,0,0;-3.5,-.866,0;-1.5,-.866,0;-3,-1.732,0;-.625,.6495,0;-4.7404,-1.915,0;2.366,-2.0981,0;2,-3.4641,0;1.5,-2.5981,0;1.5,.866,0;-4.2601,-2.9921,0;1.5,-.866,0;-2.5,-3.2709,0;-2.5,.866,0;-.8039,-4.3215,0;-4.8406,.2589,0;-.25,.433,0;-.0302,-2.7691,0;-1.5,-1.7321,0;-1.2966,-3.0548,0;-3.433,.25,0;-2.25,-.433,0;-3.883,-1.1874,0;-1.058,.8995,0;-.375,1.0825,0;-.192,.3995,0;-4.6881,-2.4122,0;-4.7927,-1.4177,0;-5.2377,-1.9672,0;2.116,-1.6651,0;2.616,-2.5311,0;2.799,-1.8481,0;2.433,-3.2141,0;1.567,-3.7141,0;2.25,-3.8971,0;1.067,-2.8481,0;-.4209,-4.6429,0;-5.3104,.0878,0;
Duplicates	ChEBI7453
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7453.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7453.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7453.sdf