CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179452_s0 (95449)

Formula C₂₁H₁₈O₁₀

MW 430.37

InChIKey JSKGNHCHUPJTOQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.06

logP 0.5767

PSA 162.96

MR 105.93

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -323.06027

PM7_Total_Energy_ev -5773.61704

PM7_Electronic_Energy_ev -45111.67941

PM7_Dipole_Debye 5.01271

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.949

PM7_LUMO_Energy_ev -1.434

PM7_COSMO_Area_square_ang 394.77

PM7_COSMO_Volue_cubic_ang 454.3

PM7_Electron_Affinity_ev 1.434

PM7_Ionization_Energy_ev 8.949

PM7_Energy_Gap_ev 7.515

PM7_Global_Hardness_ev 3.7575

PM7_Global_Softness_ev 0.2661343978709248

PM7_Chemical_Potential_ev -5.1915

PM7_Electronigativity_ev 5.1915

PM7_Back_Donation_Energy_ev -0.939375

PM7_Electrophilicity_ev 3.5863835329341316

OPENEYE_Name 9-hydroxy-3-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-benzofuro[3,2-c]chromen-6-one

SMILES c1cc(cc2c1c3c(o2)c4ccc(cc4oc3=O)OC5C(C(C(C(O5)CO)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)c2c3oc3c2ccc(c3)O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C21H18O10/c22-7-14-16(24)17(25)18(26)21(31-14)28-9-2-4-11-13(6-9)30-20(27)15-10-3-1-8(23)5-12(10)29-19(11)15/h1-6,14,16-18,21-26H,7H2

InChI_3D 1S/C21H18O10/c22-7-14-16(24)17(25)18(26)21(31-14)28-9-2-4-11-13(6-9)30-20(27)15-10-3-1-8(23)5-12(10)29-19(11)15/h1-6,14,16-18,21-26H,7H2/t14-,16-,17+,18+,21-/m1/s1

AuxInfo 1/0/N:3,4,1,2,5,6,21,12,13,7,8,10,11,19,9,17,16,18,14,15,20,30,26,28,27,29,22,31,23,24,25/rA:49cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s7;s5d7;s6d8;s3d5;s4d6;s8d9;s9;;s16;s16;s17;s18;s19;d15;s10s14;s11s15;s19s20;s12;s16;s17;s18;s21;s13s20;s1;s2;s3;s4;s5;s6;s16;s17;s18;s19;s20;s21;s21;s26;s27;s28;s29;s30;/rC:-5.2332,-3.0344,0;-1.7411,-.0096,0;-6.1086,-2.5318,0;-.8777,.4982,0;-5.232,-1.0097,0;.0037,-1.0053,0;-4.3605,-2.5303,0;-1.7353,-1.0096,0;-2.6094,-2.5281,0;-4.3573,-1.5169,0;-.8632,-1.5101,0;-6.1103,-1.5144,0;;-2.6075,-1.5147,0;-1.7342,-3.0343,0;1.1428,3.2163,0;2.1298,3.0548,0;.5051,2.446,0;2.4824,2.1135,0;.8578,1.5047,0;3.6252,.7881,0;-1.735,-4.0343,0;-3.489,-1.0017,0;-.8564,-2.5285,0;1.8482,1.3337,0;-6.9762,-1.0142,0;-.3801,4.0784,0;2.1098,4.8047,0;-.3567,1.9387,0;4.2781,.0307,0;.8633,.5048,0;-5.2325,-3.5344,0;-2.1758,.2374,0;-6.5411,-2.7827,0;-.8815,.9982,0;-5.231,-.5097,0;.4376,-1.2537,0;1.309,3.6879,0;2.6212,3.1467,0;.1808,2.8266,0;2.9126,2.3684,0;.366,1.4142,0;4.0038,1.1146,0;3.2465,.4616,0;-7.4093,-1.2642,0;-.3843,4.5784,0;2.54,5.0596,0;-.7918,2.185,0;4.7693,.1241,0;

Duplicates ChEBI179452_s0;ChEBI182658_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179452_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179452_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179452_s0.sdf

Formula	C₂₁H₁₈O₁₀
MW	430.37
InChIKey	JSKGNHCHUPJTOQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.06
logP	0.5767
PSA	162.96
MR	105.93
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-323.06027
PM7_Total_Energy_ev	-5773.61704
PM7_Electronic_Energy_ev	-45111.67941
PM7_Dipole_Debye	5.01271
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.949
PM7_LUMO_Energy_ev	-1.434
PM7_COSMO_Area_square_ang	394.77
PM7_COSMO_Volue_cubic_ang	454.3
PM7_Electron_Affinity_ev	1.434
PM7_Ionization_Energy_ev	8.949
PM7_Energy_Gap_ev	7.515
PM7_Global_Hardness_ev	3.7575
PM7_Global_Softness_ev	0.2661343978709248
PM7_Chemical_Potential_ev	-5.1915
PM7_Electronigativity_ev	5.1915
PM7_Back_Donation_Energy_ev	-0.939375
PM7_Electrophilicity_ev	3.5863835329341316
OPENEYE_Name	9-hydroxy-3-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-benzofuro[3,2-c]chromen-6-one
SMILES	c1cc(cc2c1c3c(o2)c4ccc(cc4oc3=O)OC5C(C(C(C(O5)CO)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)c2c3oc3c2ccc(c3)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C21H18O10/c22-7-14-16(24)17(25)18(26)21(31-14)28-9-2-4-11-13(6-9)30-20(27)15-10-3-1-8(23)5-12(10)29-19(11)15/h1-6,14,16-18,21-26H,7H2
InChI_3D	1S/C21H18O10/c22-7-14-16(24)17(25)18(26)21(31-14)28-9-2-4-11-13(6-9)30-20(27)15-10-3-1-8(23)5-12(10)29-19(11)15/h1-6,14,16-18,21-26H,7H2/t14-,16-,17+,18+,21-/m1/s1
AuxInfo	1/0/N:3,4,1,2,5,6,21,12,13,7,8,10,11,19,9,17,16,18,14,15,20,30,26,28,27,29,22,31,23,24,25/rA:49cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s7;s5d7;s6d8;s3d5;s4d6;s8d9;s9;;s16;s16;s17;s18;s19;d15;s10s14;s11s15;s19s20;s12;s16;s17;s18;s21;s13s20;s1;s2;s3;s4;s5;s6;s16;s17;s18;s19;s20;s21;s21;s26;s27;s28;s29;s30;/rC:-5.2332,-3.0344,0;-1.7411,-.0096,0;-6.1086,-2.5318,0;-.8777,.4982,0;-5.232,-1.0097,0;.0037,-1.0053,0;-4.3605,-2.5303,0;-1.7353,-1.0096,0;-2.6094,-2.5281,0;-4.3573,-1.5169,0;-.8632,-1.5101,0;-6.1103,-1.5144,0;;-2.6075,-1.5147,0;-1.7342,-3.0343,0;1.1428,3.2163,0;2.1298,3.0548,0;.5051,2.446,0;2.4824,2.1135,0;.8578,1.5047,0;3.6252,.7881,0;-1.735,-4.0343,0;-3.489,-1.0017,0;-.8564,-2.5285,0;1.8482,1.3337,0;-6.9762,-1.0142,0;-.3801,4.0784,0;2.1098,4.8047,0;-.3567,1.9387,0;4.2781,.0307,0;.8633,.5048,0;-5.2325,-3.5344,0;-2.1758,.2374,0;-6.5411,-2.7827,0;-.8815,.9982,0;-5.231,-.5097,0;.4376,-1.2537,0;1.309,3.6879,0;2.6212,3.1467,0;.1808,2.8266,0;2.9126,2.3684,0;.366,1.4142,0;4.0038,1.1146,0;3.2465,.4616,0;-7.4093,-1.2642,0;-.3843,4.5784,0;2.54,5.0596,0;-.7918,2.185,0;4.7693,.1241,0;
Duplicates	ChEBI179452_s0;ChEBI182658_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179452_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179452_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179452_s0.sdf