CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184520_s0 (99225)

Formula C₂₃H₂₄O₁₄

MW 524.43

InChIKey VRDVBYFMIGJXEG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 14

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -1.4

logP -0.5217

PSA 228.97

MR 123.141

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -488.51947

PM7_Total_Energy_ev -7280.68613

PM7_Electronic_Energy_ev -64046.63246

PM7_Dipole_Debye 5.2016

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.925

PM7_LUMO_Energy_ev -1.093

PM7_COSMO_Area_square_ang 470.7

PM7_COSMO_Volue_cubic_ang 549.39

PM7_Electron_Affinity_ev 1.093

PM7_Ionization_Energy_ev 8.925

PM7_Energy_Gap_ev 7.832

PM7_Global_Hardness_ev 3.916

PM7_Global_Softness_ev 0.2553626149131767

PM7_Chemical_Potential_ev -5.009

PM7_Electronigativity_ev 5.009

PM7_Back_Donation_Energy_ev -0.979

PM7_Electrophilicity_ev 3.203534346271706

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

SMILES c1cc(c(c(c1c2c(c(=O)c3c(o2)cc(c(c3O)OC)OC4C(C(C(C(O4)CO)O)O)O)OC)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc3oc(c4ccc(c(c4O)O)O)c(c(=O)c3c(c2OC)O)OC)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C23H24O14/c1-33-21-10(36-23-19(32)18(31)15(28)11(6-24)37-23)5-9-12(16(21)29)17(30)22(34-2)20(35-9)7-3-4-8(25)14(27)13(7)26/h3-5,11,15,18-19,23-29,31-32H,6H2,1-2H3

InChI_3D 1S/C23H24O14/c1-33-21-10(36-23-19(32)18(31)15(28)11(6-24)37-23)5-9-12(16(21)29)17(30)22(34-2)20(35-9)7-3-4-8(25)14(27)13(7)26/h3-5,11,15,18-19,23-29,31-32H,6H2,1-2H3/t11-,15-,18+,19+,23-/m1/s1

AuxInfo 1/0/N:21,22,1,2,3,23,4,7,6,8,19,5,9,11,17,10,14,16,18,13,12,15,20,34,27,28,30,32,29,24,31,33,36,37,25,35,26/rA:61cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;d3s5;s2;s3;d4;d5;d7s9;d8s10;s4;s5;d13s14;;s16;s16;s17;s18;;;s19;d14;s6s13;s19s20;s7;s9;s10;s11;s16;s17;s18;s23;s8s20;s12s21;s15s22;s1;s2;s3;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s27;s28;s29;s30;s31;s32;s33;s34;/rC:5.2102,1.0006,0;6.0796,1.4948,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0834,2.5,0;0,1.0057,0;4.3484,2.5066,0;.868,-.4978,0;5.2178,3.011,0;;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-1.1701,4.2122,0;-2.1556,4.0423,0;-.5258,3.4474,0;-2.5003,3.098,0;-.8705,2.5031,0;-.8639,-1.5013,0;4.3381,-1.5059,0;-3.6317,1.763,0;2.5998,-1.5032,0;2.6052,1.5109,0;-1.8595,2.3236,0;6.9528,2.9942,0;3.4828,3.0073,0;.8675,-1.4978,0;5.2216,4.011,0;.3454,5.0872,0;-2.1506,5.7923,0;.3402,2.9474,0;-4.2782,1,0;-.8675,1.5031,0;-.8653,-.5013,0;4.3408,-.5059,0;5.2083,.5006,0;6.5113,1.2425,0;.8678,2.0138,0;-1.3403,4.6823,0;-2.6479,4.1301,0;-.2048,3.8307,0;-2.9326,3.3493,0;-.378,2.4168,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;-4.0132,2.0862,0;-3.2503,1.4397,0;7.3841,2.7412,0;3.4832,3.5073,0;1.3004,-1.748,0;5.6556,4.2593,0;.3454,5.5872,0;-2.5829,6.0435,0;.7732,3.1974,0;-4.7702,1.0893,0;

Duplicates ChEBI184520_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184520_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184520_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184520_s0.sdf

Formula	C₂₃H₂₄O₁₄
MW	524.43
InChIKey	VRDVBYFMIGJXEG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	14
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-1.4
logP	-0.5217
PSA	228.97
MR	123.141
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-488.51947
PM7_Total_Energy_ev	-7280.68613
PM7_Electronic_Energy_ev	-64046.63246
PM7_Dipole_Debye	5.2016
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.925
PM7_LUMO_Energy_ev	-1.093
PM7_COSMO_Area_square_ang	470.7
PM7_COSMO_Volue_cubic_ang	549.39
PM7_Electron_Affinity_ev	1.093
PM7_Ionization_Energy_ev	8.925
PM7_Energy_Gap_ev	7.832
PM7_Global_Hardness_ev	3.916
PM7_Global_Softness_ev	0.2553626149131767
PM7_Chemical_Potential_ev	-5.009
PM7_Electronigativity_ev	5.009
PM7_Back_Donation_Energy_ev	-0.979
PM7_Electrophilicity_ev	3.203534346271706
OPENEYE_Name	5-hydroxy-3,6-dimethoxy-7-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2-(2,3,4-trihydroxyphenyl)chromen-4-one
SMILES	c1cc(c(c(c1c2c(c(=O)c3c(o2)cc(c(c3O)OC)OC4C(C(C(C(O4)CO)O)O)O)OC)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc3oc(c4ccc(c(c4O)O)O)c(c(=O)c3c(c2OC)O)OC)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C23H24O14/c1-33-21-10(36-23-19(32)18(31)15(28)11(6-24)37-23)5-9-12(16(21)29)17(30)22(34-2)20(35-9)7-3-4-8(25)14(27)13(7)26/h3-5,11,15,18-19,23-29,31-32H,6H2,1-2H3
InChI_3D	1S/C23H24O14/c1-33-21-10(36-23-19(32)18(31)15(28)11(6-24)37-23)5-9-12(16(21)29)17(30)22(34-2)20(35-9)7-3-4-8(25)14(27)13(7)26/h3-5,11,15,18-19,23-29,31-32H,6H2,1-2H3/t11-,15-,18+,19+,23-/m1/s1
AuxInfo	1/0/N:21,22,1,2,3,23,4,7,6,8,19,5,9,11,17,10,14,16,18,13,12,15,20,34,27,28,30,32,29,24,31,33,36,37,25,35,26/rA:61cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;d3s5;s2;s3;d4;d5;d7s9;d8s10;s4;s5;d13s14;;s16;s16;s17;s18;;;s19;d14;s6s13;s19s20;s7;s9;s10;s11;s16;s17;s18;s23;s8s20;s12s21;s15s22;s1;s2;s3;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s27;s28;s29;s30;s31;s32;s33;s34;/rC:5.2102,1.0006,0;6.0796,1.4948,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0834,2.5,0;0,1.0057,0;4.3484,2.5066,0;.868,-.4978,0;5.2178,3.011,0;;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-1.1701,4.2122,0;-2.1556,4.0423,0;-.5258,3.4474,0;-2.5003,3.098,0;-.8705,2.5031,0;-.8639,-1.5013,0;4.3381,-1.5059,0;-3.6317,1.763,0;2.5998,-1.5032,0;2.6052,1.5109,0;-1.8595,2.3236,0;6.9528,2.9942,0;3.4828,3.0073,0;.8675,-1.4978,0;5.2216,4.011,0;.3454,5.0872,0;-2.1506,5.7923,0;.3402,2.9474,0;-4.2782,1,0;-.8675,1.5031,0;-.8653,-.5013,0;4.3408,-.5059,0;5.2083,.5006,0;6.5113,1.2425,0;.8678,2.0138,0;-1.3403,4.6823,0;-2.6479,4.1301,0;-.2048,3.8307,0;-2.9326,3.3493,0;-.378,2.4168,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;-4.0132,2.0862,0;-3.2503,1.4397,0;7.3841,2.7412,0;3.4832,3.5073,0;1.3004,-1.748,0;5.6556,4.2593,0;.3454,5.5872,0;-2.5829,6.0435,0;.7732,3.1974,0;-4.7702,1.0893,0;
Duplicates	ChEBI184520_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184520_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184520_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184520_s0.sdf