CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192036_s0 (105728)

Formula C₂₃H₂₂O₁₁

MW 474.42

InChIKey OJVQRMQOMTVQTL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 0.73

logP 0.376

PSA 157.28

MR 114.62

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -351.50008

PM7_Total_Energy_ev -6367.48867

PM7_Electronic_Energy_ev -58057.70182

PM7_Dipole_Debye 3.78384

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.981

PM7_LUMO_Energy_ev -0.776

PM7_COSMO_Area_square_ang 394.83

PM7_COSMO_Volue_cubic_ang 501.96

PM7_Electron_Affinity_ev 0.776

PM7_Ionization_Energy_ev 8.981

PM7_Energy_Gap_ev 8.205

PM7_Global_Hardness_ev 4.1025

PM7_Global_Softness_ev 0.2437538086532602

PM7_Chemical_Potential_ev -4.8785

PM7_Electronigativity_ev 4.8785

PM7_Back_Donation_Energy_ev -1.025625

PM7_Electrophilicity_ev 2.9006413467397927

OPENEYE_Name 9-methoxy-7-[2-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]-[1,3]dioxolo[4,5-g]chromen-8-one

SMILES c1ccc(c(c1)c2coc3cc4c(c(c3c2=O)OC)OCO4)OC5C(C(C(C(O5)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2ccccc2c2coc3c(c2=O)c(OC)c2c(c3)OCO2)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C23H22O11/c1-29-22-16-13(6-14-21(22)32-9-31-14)30-8-11(17(16)25)10-4-2-3-5-12(10)33-23-20(28)19(27)18(26)15(7-24)34-23/h2-6,8,15,18-20,23-24,26-28H,7,9H2,1H3

InChI_3D 1S/C23H22O11/c1-29-22-16-13(6-14-21(22)32-9-31-14)30-8-11(17(16)25)10-4-2-3-5-12(10)33-23-20(28)19(27)18(26)15(7-24)34-23/h2-6,8,15,18-20,23-24,26-28H,7,9H2,1H3/t15-,18-,19+,20+,23-/m1/s1

AuxInfo 1/0/N:22,1,2,3,4,5,23,13,16,6,14,11,8,9,20,7,15,18,17,19,10,12,21,32,24,30,29,31,34,25,26,27,33,28/rA:56cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;;d5s7;s5;d9;d4s6;d7s10;;s6d13;s7s14;;;s17;s17;s18;s19;;s20;d15;s8s13;s9s16;s10s16;s20s21;s17;s18;s19;s23;s11s21;s12s22;s1;s2;s3;s4;s5;s13;s16;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s29;s30;s31;s32;/rC:-1.7349,3.0059,0;-2.6024,2.5085,0;-.8674,2.5084,0;-2.6025,1.5033,0;2.6037,-.4989,0;-.8675,1.5032,0;1.7357,1.0057,0;1.7371,0,0;3.4722,-.0024,0;3.4726,1.0054,0;-1.735,.9955,0;2.6012,1.5124,0;;0,1.0057,0;.8679,1.5135,0;5.0234,.501,0;-3.9348,-1.6144,0;-3.2973,-2.3848,0;-3.5917,-.675,0;-2.3067,-2.2142,0;-2.6011,-.5044,0;3.4652,3.0136,0;-.5857,-2.5318,0;.8679,2.5135,0;.8679,-.4978,0;4.4307,-.3142,0;4.4313,1.3165,0;-1.9535,-1.2732,0;-5.4477,-.7348,0;-4.818,-3.2508,0;-3.5887,.325,0;.3977,-2.7132,0;-1.7351,-.0045,0;2.5998,2.5124,0;-1.7349,3.5059,0;-3.035,2.7591,0;-.4347,2.759,0;-3.0362,1.2546,0;2.6029,-.9989,0;-.4327,-.2506,0;5.3951,.8354,0;5.3949,.1663,0;-4.2581,-1.9958,0;-3.1286,-2.8555,0;-4.084,-.5872,0;-2.3096,-2.7142,0;-2.7712,-.0342,0;3.2146,3.4462,0;3.7158,2.5809,0;3.8979,3.2642,0;-.6764,-3.0235,0;-.495,-2.0401,0;-5.8814,-.9835,0;-4.8209,-3.7508,0;-4.021,.5763,0;.565,-3.1844,0;

Duplicates ChEBI192036_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192036_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192036_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192036_s0.sdf

Formula	C₂₃H₂₂O₁₁
MW	474.42
InChIKey	OJVQRMQOMTVQTL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	0.73
logP	0.376
PSA	157.28
MR	114.62
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-351.50008
PM7_Total_Energy_ev	-6367.48867
PM7_Electronic_Energy_ev	-58057.70182
PM7_Dipole_Debye	3.78384
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.981
PM7_LUMO_Energy_ev	-0.776
PM7_COSMO_Area_square_ang	394.83
PM7_COSMO_Volue_cubic_ang	501.96
PM7_Electron_Affinity_ev	0.776
PM7_Ionization_Energy_ev	8.981
PM7_Energy_Gap_ev	8.205
PM7_Global_Hardness_ev	4.1025
PM7_Global_Softness_ev	0.2437538086532602
PM7_Chemical_Potential_ev	-4.8785
PM7_Electronigativity_ev	4.8785
PM7_Back_Donation_Energy_ev	-1.025625
PM7_Electrophilicity_ev	2.9006413467397927
OPENEYE_Name	9-methoxy-7-[2-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]-[1,3]dioxolo[4,5-g]chromen-8-one
SMILES	c1ccc(c(c1)c2coc3cc4c(c(c3c2=O)OC)OCO4)OC5C(C(C(C(O5)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2ccccc2c2coc3c(c2=O)c(OC)c2c(c3)OCO2)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C23H22O11/c1-29-22-16-13(6-14-21(22)32-9-31-14)30-8-11(17(16)25)10-4-2-3-5-12(10)33-23-20(28)19(27)18(26)15(7-24)34-23/h2-6,8,15,18-20,23-24,26-28H,7,9H2,1H3
InChI_3D	1S/C23H22O11/c1-29-22-16-13(6-14-21(22)32-9-31-14)30-8-11(17(16)25)10-4-2-3-5-12(10)33-23-20(28)19(27)18(26)15(7-24)34-23/h2-6,8,15,18-20,23-24,26-28H,7,9H2,1H3/t15-,18-,19+,20+,23-/m1/s1
AuxInfo	1/0/N:22,1,2,3,4,5,23,13,16,6,14,11,8,9,20,7,15,18,17,19,10,12,21,32,24,30,29,31,34,25,26,27,33,28/rA:56cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;;d5s7;s5;d9;d4s6;d7s10;;s6d13;s7s14;;;s17;s17;s18;s19;;s20;d15;s8s13;s9s16;s10s16;s20s21;s17;s18;s19;s23;s11s21;s12s22;s1;s2;s3;s4;s5;s13;s16;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s29;s30;s31;s32;/rC:-1.7349,3.0059,0;-2.6024,2.5085,0;-.8674,2.5084,0;-2.6025,1.5033,0;2.6037,-.4989,0;-.8675,1.5032,0;1.7357,1.0057,0;1.7371,0,0;3.4722,-.0024,0;3.4726,1.0054,0;-1.735,.9955,0;2.6012,1.5124,0;;0,1.0057,0;.8679,1.5135,0;5.0234,.501,0;-3.9348,-1.6144,0;-3.2973,-2.3848,0;-3.5917,-.675,0;-2.3067,-2.2142,0;-2.6011,-.5044,0;3.4652,3.0136,0;-.5857,-2.5318,0;.8679,2.5135,0;.8679,-.4978,0;4.4307,-.3142,0;4.4313,1.3165,0;-1.9535,-1.2732,0;-5.4477,-.7348,0;-4.818,-3.2508,0;-3.5887,.325,0;.3977,-2.7132,0;-1.7351,-.0045,0;2.5998,2.5124,0;-1.7349,3.5059,0;-3.035,2.7591,0;-.4347,2.759,0;-3.0362,1.2546,0;2.6029,-.9989,0;-.4327,-.2506,0;5.3951,.8354,0;5.3949,.1663,0;-4.2581,-1.9958,0;-3.1286,-2.8555,0;-4.084,-.5872,0;-2.3096,-2.7142,0;-2.7712,-.0342,0;3.2146,3.4462,0;3.7158,2.5809,0;3.8979,3.2642,0;-.6764,-3.0235,0;-.495,-2.0401,0;-5.8814,-.9835,0;-4.8209,-3.7508,0;-4.021,.5763,0;.565,-3.1844,0;
Duplicates	ChEBI192036_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192036_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192036_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192036_s0.sdf