CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177926_t1 (94141)

Formula C₂₁H₂₂O₁₃

MW 482.4

InChIKey UTOQGUVLDYAZQZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 13

HB_Donor 9

HB_Acceptor 11

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -2.67

logP -1.6122

PSA 234.67

MR 110.391

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -488.37382

PM7_Total_Energy_ev -6714.07007

PM7_Electronic_Energy_ev -60987.49274

PM7_Dipole_Debye 4.85224

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.136

PM7_LUMO_Energy_ev -1.13

PM7_COSMO_Area_square_ang 386.92

PM7_COSMO_Volue_cubic_ang 514.2

PM7_Electron_Affinity_ev 1.13

PM7_Ionization_Energy_ev 9.136

PM7_Energy_Gap_ev 8.006

PM7_Global_Hardness_ev 4.003

PM7_Global_Softness_ev 0.2498126405196103

PM7_Chemical_Potential_ev -5.133

PM7_Electronigativity_ev 5.133

PM7_Back_Donation_Energy_ev -1.00075

PM7_Electrophilicity_ev 3.2909928803397452

OPENEYE_Name 3-(3,4-dihydroxyphenyl)-1-[3,4,6-trihydroxy-2-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]propane-1,2-dione

SMILES c1cc(c(cc1CC(=O)C(=O)c2c(cc(c(c2OC3C(C(C(C(O3)CO)O)O)O)O)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2c(c(O)cc(c2O)O)C(=O)C(=O)Cc2ccc(c(c2)O)O)[C@@H]([C@@H]([C@@H]1O)O)O

InChI 1/C21H22O13/c22-6-13-17(30)18(31)19(32)21(33-13)34-20-14(10(25)5-12(27)16(20)29)15(28)11(26)4-7-1-2-8(23)9(24)3-7/h1-3,5,13,17-19,21-25,27,29-32H,4,6H2

InChI_3D 1S/C21H22O13/c22-6-13-17(30)18(31)19(32)21(33-13)34-20-14(10(25)5-12(27)16(20)29)15(28)11(26)4-7-1-2-8(23)9(24)3-7/h1-3,5,13,17-19,21-25,27,29-32H,4,6H2/t13-,17-,18-,19-,21+/m1/s1

AuxInfo 1/0/N:1,2,3,13,4,21,5,7,8,9,15,10,19,6,14,12,17,16,18,11,20,33,24,25,26,29,27,22,28,31,30,32,23,34/rA:56cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;s2;s3d7;d4s6;s4;d6;d10s11;s5;s6;s13s14;;s16;s16;s17;s18;s19;d14;s19s20;s7;s8;s9;s10;s12;d15;s16;s17;s18;s21;s11s20;s1;s2;s3;s4;s13;s13;s16;s17;s18;s19;s20;s21;s21;s24;s25;s26;s27;s28;s30;s31;s32;s33;/rC:-1.3501,5.5168,0;-1.9943,6.2816,0;-.0198,6.6309,0;4.1732,2.96,0;-.3646,5.6866,0;2.5434,3.5551,0;-1.6496,7.2259,0;-.6606,7.4053,0;3.5289,3.7249,0;3.8285,2.0158,0;2.1987,2.6108,0;2.8395,1.8364,0;.2764,4.919,0;1.9025,4.3227,0;.9173,4.1514,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;2.2468,5.2615,0;0,2.0104,0;-2.2939,7.9906,0;-.3177,8.3446,0;3.8719,4.6642,0;4.4728,1.251,0;2.4965,.897,0;.573,3.2126,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.2077,-.4429,0;-1.8182,4.0831,0;1.2132,2.441,0;-1.5215,5.0471,0;-2.4867,6.1946,0;.4729,6.7158,0;4.6656,3.0471,0;.6602,5.2395,0;-.1074,4.5986,0;-.321,-.3833,0;-1.36,.5838,0;1.36,.5838,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-2.7861,7.9029,0;-.6387,8.728,0;3.5509,5.0476,0;4.965,1.3388,0;2.8175,.5137,0;.9521,-1.8113,0;-1.9551,-1.2359,0;1.6999,-.5306,0;-2.311,4.168,0;

Duplicates ChEBI177926_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177926_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177926_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177926_t1.sdf

Formula	C₂₁H₂₂O₁₃
MW	482.4
InChIKey	UTOQGUVLDYAZQZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	13
HB_Donor	9
HB_Acceptor	11
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-2.67
logP	-1.6122
PSA	234.67
MR	110.391
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-488.37382
PM7_Total_Energy_ev	-6714.07007
PM7_Electronic_Energy_ev	-60987.49274
PM7_Dipole_Debye	4.85224
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.136
PM7_LUMO_Energy_ev	-1.13
PM7_COSMO_Area_square_ang	386.92
PM7_COSMO_Volue_cubic_ang	514.2
PM7_Electron_Affinity_ev	1.13
PM7_Ionization_Energy_ev	9.136
PM7_Energy_Gap_ev	8.006
PM7_Global_Hardness_ev	4.003
PM7_Global_Softness_ev	0.2498126405196103
PM7_Chemical_Potential_ev	-5.133
PM7_Electronigativity_ev	5.133
PM7_Back_Donation_Energy_ev	-1.00075
PM7_Electrophilicity_ev	3.2909928803397452
OPENEYE_Name	3-(3,4-dihydroxyphenyl)-1-[3,4,6-trihydroxy-2-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]propane-1,2-dione
SMILES	c1cc(c(cc1CC(=O)C(=O)c2c(cc(c(c2OC3C(C(C(C(O3)CO)O)O)O)O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2c(c(O)cc(c2O)O)C(=O)C(=O)Cc2ccc(c(c2)O)O)[C@@H]([C@@H]([C@@H]1O)O)O
InChI	1/C21H22O13/c22-6-13-17(30)18(31)19(32)21(33-13)34-20-14(10(25)5-12(27)16(20)29)15(28)11(26)4-7-1-2-8(23)9(24)3-7/h1-3,5,13,17-19,21-25,27,29-32H,4,6H2
InChI_3D	1S/C21H22O13/c22-6-13-17(30)18(31)19(32)21(33-13)34-20-14(10(25)5-12(27)16(20)29)15(28)11(26)4-7-1-2-8(23)9(24)3-7/h1-3,5,13,17-19,21-25,27,29-32H,4,6H2/t13-,17-,18-,19-,21+/m1/s1
AuxInfo	1/0/N:1,2,3,13,4,21,5,7,8,9,15,10,19,6,14,12,17,16,18,11,20,33,24,25,26,29,27,22,28,31,30,32,23,34/rA:56cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;s2;s3d7;d4s6;s4;d6;d10s11;s5;s6;s13s14;;s16;s16;s17;s18;s19;d14;s19s20;s7;s8;s9;s10;s12;d15;s16;s17;s18;s21;s11s20;s1;s2;s3;s4;s13;s13;s16;s17;s18;s19;s20;s21;s21;s24;s25;s26;s27;s28;s30;s31;s32;s33;/rC:-1.3501,5.5168,0;-1.9943,6.2816,0;-.0198,6.6309,0;4.1732,2.96,0;-.3646,5.6866,0;2.5434,3.5551,0;-1.6496,7.2259,0;-.6606,7.4053,0;3.5289,3.7249,0;3.8285,2.0158,0;2.1987,2.6108,0;2.8395,1.8364,0;.2764,4.919,0;1.9025,4.3227,0;.9173,4.1514,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;2.2468,5.2615,0;0,2.0104,0;-2.2939,7.9906,0;-.3177,8.3446,0;3.8719,4.6642,0;4.4728,1.251,0;2.4965,.897,0;.573,3.2126,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.2077,-.4429,0;-1.8182,4.0831,0;1.2132,2.441,0;-1.5215,5.0471,0;-2.4867,6.1946,0;.4729,6.7158,0;4.6656,3.0471,0;.6602,5.2395,0;-.1074,4.5986,0;-.321,-.3833,0;-1.36,.5838,0;1.36,.5838,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-2.7861,7.9029,0;-.6387,8.728,0;3.5509,5.0476,0;4.965,1.3388,0;2.8175,.5137,0;.9521,-1.8113,0;-1.9551,-1.2359,0;1.6999,-.5306,0;-2.311,4.168,0;
Duplicates	ChEBI177926_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177926_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177926_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177926_t1.sdf