CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186754_s0 (101249)

Formula C₂₃H₂₄O₁₃

MW 508.43

InChIKey JQTSPDOLJNZJQH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 13

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -1.3

logP -0.2273

PSA 208.74

MR 121.118

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -449.54526

PM7_Total_Energy_ev -6985.54074

PM7_Electronic_Energy_ev -59678.11297

PM7_Dipole_Debye 2.44625

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.201

PM7_LUMO_Energy_ev -1.369

PM7_COSMO_Area_square_ang 464.81

PM7_COSMO_Volue_cubic_ang 539.64

PM7_Electron_Affinity_ev 1.369

PM7_Ionization_Energy_ev 9.201

PM7_Energy_Gap_ev 7.832

PM7_Global_Hardness_ev 3.916

PM7_Global_Softness_ev 0.2553626149131767

PM7_Chemical_Potential_ev -5.285

PM7_Electronigativity_ev 5.285

PM7_Back_Donation_Energy_ev -0.979

PM7_Electrophilicity_ev 3.566295326864147

OPENEYE_Name 3,5-dihydroxy-2-[3-hydroxy-4-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]-7,8-dimethoxy-chromen-4-one

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)c(c(cc3O)OC)OC)O)O)OC4C(C(C(C(O4)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2ccc(cc2O)c2oc3c(OC)c(OC)cc(c3c(=O)c2O)O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C23H24O13/c1-32-12-6-10(26)14-16(28)18(30)20(36-22(14)21(12)33-2)8-3-4-11(9(25)5-8)34-23-19(31)17(29)15(27)13(7-24)35-23/h3-6,13,15,17,19,23-27,29-31H,7H2,1-2H3

InChI_3D 1S/C23H24O13/c1-32-12-6-10(26)14-16(28)18(30)20(36-22(14)21(12)33-2)8-3-4-11(9(25)5-8)34-23-19(31)17(29)15(27)13(7-24)35-23/h3-6,13,15,17,19,23-27,29-31H,7H2,1-2H3/t13-,15-,17+,19+,23-/m1/s1

AuxInfo 1/0/N:21,22,1,2,3,4,23,5,9,10,8,11,19,6,17,14,16,15,18,13,12,7,20,33,27,28,31,24,30,29,32,35,36,34,26,25/rA:60cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d6;s2;s3d8;d4s6;s4;s7d11;s5;s6;d13s14;;s16;s16;s17;s18;;;s19;d14;s7s13;s19s20;s9;s10;s15;s16;s17;s18;s23;s8s20;s11s21;s12s22;s1;s2;s3;s4;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s27;s28;s29;s30;s31;s32;s33;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;7.2374,5.7121,0;8.2237,5.5473,0;6.597,4.9441,0;8.5732,4.6048,0;6.9464,4.0016,0;-2.3827,1.3736,0;.0014,3.0135,0;9.7113,3.2754,0;2.5998,-1.5032,0;2.6052,1.5109,0;7.9363,3.8271,0;6.9541,.9939,0;.8675,-1.4978,0;4.3408,-.5059,0;5.7175,6.5795,0;8.2099,7.2972,0;5.7335,4.4397,0;10.3617,2.5158,0;6.9485,3.0016,0;-1.5182,1.8762,0;.8676,2.5138,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;-.4327,-.2506,0;7.4051,6.1832,0;8.7155,5.6375,0;6.274,5.3258,0;9.0042,4.8582,0;6.4544,3.9128,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;-.2484,2.5804,0;.2513,3.4466,0;-.4317,3.2633,0;10.0912,3.6006,0;9.3315,2.9502,0;7.3874,1.2435,0;1.3004,-1.748,0;4.3394,-1.0059,0;5.7149,7.0795,0;8.6409,7.5506,0;5.2992,4.6875,0;10.8532,2.6075,0;

Duplicates ChEBI186754_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186754_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186754_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186754_s0.sdf

Formula	C₂₃H₂₄O₁₃
MW	508.43
InChIKey	JQTSPDOLJNZJQH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	13
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-1.3
logP	-0.2273
PSA	208.74
MR	121.118
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-449.54526
PM7_Total_Energy_ev	-6985.54074
PM7_Electronic_Energy_ev	-59678.11297
PM7_Dipole_Debye	2.44625
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.201
PM7_LUMO_Energy_ev	-1.369
PM7_COSMO_Area_square_ang	464.81
PM7_COSMO_Volue_cubic_ang	539.64
PM7_Electron_Affinity_ev	1.369
PM7_Ionization_Energy_ev	9.201
PM7_Energy_Gap_ev	7.832
PM7_Global_Hardness_ev	3.916
PM7_Global_Softness_ev	0.2553626149131767
PM7_Chemical_Potential_ev	-5.285
PM7_Electronigativity_ev	5.285
PM7_Back_Donation_Energy_ev	-0.979
PM7_Electrophilicity_ev	3.566295326864147
OPENEYE_Name	3,5-dihydroxy-2-[3-hydroxy-4-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]-7,8-dimethoxy-chromen-4-one
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)c(c(cc3O)OC)OC)O)O)OC4C(C(C(C(O4)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2ccc(cc2O)c2oc3c(OC)c(OC)cc(c3c(=O)c2O)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C23H24O13/c1-32-12-6-10(26)14-16(28)18(30)20(36-22(14)21(12)33-2)8-3-4-11(9(25)5-8)34-23-19(31)17(29)15(27)13(7-24)35-23/h3-6,13,15,17,19,23-27,29-31H,7H2,1-2H3
InChI_3D	1S/C23H24O13/c1-32-12-6-10(26)14-16(28)18(30)20(36-22(14)21(12)33-2)8-3-4-11(9(25)5-8)34-23-19(31)17(29)15(27)13(7-24)35-23/h3-6,13,15,17,19,23-27,29-31H,7H2,1-2H3/t13-,15-,17+,19+,23-/m1/s1
AuxInfo	1/0/N:21,22,1,2,3,4,23,5,9,10,8,11,19,6,17,14,16,15,18,13,12,7,20,33,27,28,31,24,30,29,32,35,36,34,26,25/rA:60cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d6;s2;s3d8;d4s6;s4;s7d11;s5;s6;d13s14;;s16;s16;s17;s18;;;s19;d14;s7s13;s19s20;s9;s10;s15;s16;s17;s18;s23;s8s20;s11s21;s12s22;s1;s2;s3;s4;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s27;s28;s29;s30;s31;s32;s33;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;7.2374,5.7121,0;8.2237,5.5473,0;6.597,4.9441,0;8.5732,4.6048,0;6.9464,4.0016,0;-2.3827,1.3736,0;.0014,3.0135,0;9.7113,3.2754,0;2.5998,-1.5032,0;2.6052,1.5109,0;7.9363,3.8271,0;6.9541,.9939,0;.8675,-1.4978,0;4.3408,-.5059,0;5.7175,6.5795,0;8.2099,7.2972,0;5.7335,4.4397,0;10.3617,2.5158,0;6.9485,3.0016,0;-1.5182,1.8762,0;.8676,2.5138,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;-.4327,-.2506,0;7.4051,6.1832,0;8.7155,5.6375,0;6.274,5.3258,0;9.0042,4.8582,0;6.4544,3.9128,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;-.2484,2.5804,0;.2513,3.4466,0;-.4317,3.2633,0;10.0912,3.6006,0;9.3315,2.9502,0;7.3874,1.2435,0;1.3004,-1.748,0;4.3394,-1.0059,0;5.7149,7.0795,0;8.6409,7.5506,0;5.2992,4.6875,0;10.8532,2.6075,0;
Duplicates	ChEBI186754_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186754_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186754_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186754_s0.sdf