CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192940_s0 (106430)

Formula C₂₂H₂₂O₁₂

MW 478.41

InChIKey LKCRMORFQZVSHE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 12

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -1.28

logP -0.2359

PSA 199.51

MR 114.626

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -424.76648

PM7_Total_Energy_ev -6541.16184

PM7_Electronic_Energy_ev -58126.15228

PM7_Dipole_Debye 4.26641

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.058

PM7_LUMO_Energy_ev -1.083

PM7_COSMO_Area_square_ang 410.65

PM7_COSMO_Volue_cubic_ang 515.14

PM7_Electron_Affinity_ev 1.083

PM7_Ionization_Energy_ev 9.058

PM7_Energy_Gap_ev 7.975

PM7_Global_Hardness_ev 3.9875

PM7_Global_Softness_ev 0.2507836990595611

PM7_Chemical_Potential_ev -5.0705

PM7_Electronigativity_ev 5.0705

PM7_Back_Donation_Energy_ev -0.996875

PM7_Electrophilicity_ev 3.223820721003135

OPENEYE_Name 7-methoxy-5-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4-(2,4,5-trihydroxyphenyl)chromen-2-one

SMILES c1c(c(cc(c1O)O)O)c2c3c(cc(cc3OC4C(C(C(C(O4)CO)O)O)O)OC)oc(=O)c2

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc(OC)cc3c2c(cc(=O)o3)c2cc(O)c(cc2O)O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C22H22O12/c1-31-8-2-14-18(10(5-17(27)32-14)9-4-12(25)13(26)6-11(9)24)15(3-8)33-22-21(30)20(29)19(28)16(7-23)34-22/h2-6,16,19-26,28-30H,7H2,1H3

InChI_3D 1S/C22H22O12/c1-31-8-2-14-18(10(5-17(27)32-14)9-4-12(25)13(26)6-11(9)24)15(3-8)33-22-21(30)20(29)19(28)16(7-23)34-22/h2-6,16,19-26,28-30H,7H2,1H3/t16-,19-,20+,21+,22-/m1/s1

AuxInfo 1/0/N:21,2,3,1,13,4,22,9,5,14,10,8,12,7,11,19,15,6,17,16,18,20,32,27,26,28,23,30,29,31,34,24,33,25/rA:56cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;;d2s6;s1;s2d3;d4s5;s3d6;s4d8;;s5s6d13;s13;;s16;s16;s17;s18;;s19;d15;s7s15;s19s20;s8;s10;s12;s16;s17;s18;s22;s11s20;s9s21;s1;s2;s3;s4;s13;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s26;s27;s28;s29;s30;s31;s32;/rC:3.466,-2.0031,0;.868,1.5138,0;;1.7282,-3.0035,0;2.5998,-1.5032,0;1.736,-.0012,0;1.7374,1.0057,0;3.4632,-3.0083,0;0,1.0057,0;1.731,-1.9983,0;.868,-.4978,0;2.5943,-3.5136,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;-1.9831,-4.2313,0;-1.3459,-5.0021,0;-1.6396,-3.2922,0;-.3552,-4.832,0;-.6489,-3.122,0;-1.732,1.0005,0;-.3665,-6.5819,0;4.3446,1.5014,0;2.6052,1.5109,0;-.0017,-3.8911,0;4.3293,-3.5081,0;.8671,-1.4947,0;2.5916,-4.5136,0;-3.4956,-3.3511,0;-2.867,-5.8674,0;-1.6335,-1.5422,0;-.3729,-7.5819,0;.8671,-2.2478,0;-.8675,1.5031,0;3.8993,-1.7536,0;.8678,2.0138,0;-.4327,-.2506,0;1.2938,-3.251,0;3.9084,-.2548,0;-2.3066,-4.6126,0;-1.1775,-5.4729,0;-2.1318,-3.2041,0;.1364,-4.9229,0;-.8188,-2.6517,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;-.8665,-6.5787,0;.1335,-6.5852,0;4.7623,-3.258,0;.8692,-.9947,0;3.0239,-4.7648,0;-3.9295,-3.5995,0;-2.8702,-6.3674,0;-2.0656,-1.2907,0;-.8075,-7.8291,0;

Duplicates ChEBI192940_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192940_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192940_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192940_s0.sdf

Formula	C₂₂H₂₂O₁₂
MW	478.41
InChIKey	LKCRMORFQZVSHE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	12
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-1.28
logP	-0.2359
PSA	199.51
MR	114.626
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-424.76648
PM7_Total_Energy_ev	-6541.16184
PM7_Electronic_Energy_ev	-58126.15228
PM7_Dipole_Debye	4.26641
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.058
PM7_LUMO_Energy_ev	-1.083
PM7_COSMO_Area_square_ang	410.65
PM7_COSMO_Volue_cubic_ang	515.14
PM7_Electron_Affinity_ev	1.083
PM7_Ionization_Energy_ev	9.058
PM7_Energy_Gap_ev	7.975
PM7_Global_Hardness_ev	3.9875
PM7_Global_Softness_ev	0.2507836990595611
PM7_Chemical_Potential_ev	-5.0705
PM7_Electronigativity_ev	5.0705
PM7_Back_Donation_Energy_ev	-0.996875
PM7_Electrophilicity_ev	3.223820721003135
OPENEYE_Name	7-methoxy-5-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4-(2,4,5-trihydroxyphenyl)chromen-2-one
SMILES	c1c(c(cc(c1O)O)O)c2c3c(cc(cc3OC4C(C(C(C(O4)CO)O)O)O)OC)oc(=O)c2
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc(OC)cc3c2c(cc(=O)o3)c2cc(O)c(cc2O)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C22H22O12/c1-31-8-2-14-18(10(5-17(27)32-14)9-4-12(25)13(26)6-11(9)24)15(3-8)33-22-21(30)20(29)19(28)16(7-23)34-22/h2-6,16,19-26,28-30H,7H2,1H3
InChI_3D	1S/C22H22O12/c1-31-8-2-14-18(10(5-17(27)32-14)9-4-12(25)13(26)6-11(9)24)15(3-8)33-22-21(30)20(29)19(28)16(7-23)34-22/h2-6,16,19-26,28-30H,7H2,1H3/t16-,19-,20+,21+,22-/m1/s1
AuxInfo	1/0/N:21,2,3,1,13,4,22,9,5,14,10,8,12,7,11,19,15,6,17,16,18,20,32,27,26,28,23,30,29,31,34,24,33,25/rA:56cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;;d2s6;s1;s2d3;d4s5;s3d6;s4d8;;s5s6d13;s13;;s16;s16;s17;s18;;s19;d15;s7s15;s19s20;s8;s10;s12;s16;s17;s18;s22;s11s20;s9s21;s1;s2;s3;s4;s13;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s26;s27;s28;s29;s30;s31;s32;/rC:3.466,-2.0031,0;.868,1.5138,0;;1.7282,-3.0035,0;2.5998,-1.5032,0;1.736,-.0012,0;1.7374,1.0057,0;3.4632,-3.0083,0;0,1.0057,0;1.731,-1.9983,0;.868,-.4978,0;2.5943,-3.5136,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;-1.9831,-4.2313,0;-1.3459,-5.0021,0;-1.6396,-3.2922,0;-.3552,-4.832,0;-.6489,-3.122,0;-1.732,1.0005,0;-.3665,-6.5819,0;4.3446,1.5014,0;2.6052,1.5109,0;-.0017,-3.8911,0;4.3293,-3.5081,0;.8671,-1.4947,0;2.5916,-4.5136,0;-3.4956,-3.3511,0;-2.867,-5.8674,0;-1.6335,-1.5422,0;-.3729,-7.5819,0;.8671,-2.2478,0;-.8675,1.5031,0;3.8993,-1.7536,0;.8678,2.0138,0;-.4327,-.2506,0;1.2938,-3.251,0;3.9084,-.2548,0;-2.3066,-4.6126,0;-1.1775,-5.4729,0;-2.1318,-3.2041,0;.1364,-4.9229,0;-.8188,-2.6517,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;-.8665,-6.5787,0;.1335,-6.5852,0;4.7623,-3.258,0;.8692,-.9947,0;3.0239,-4.7648,0;-3.9295,-3.5995,0;-2.8702,-6.3674,0;-2.0656,-1.2907,0;-.8075,-7.8291,0;
Duplicates	ChEBI192940_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192940_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192940_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192940_s0.sdf