CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177926_t0 (94140)

Formula C₂₁H₂₂O₁₃

MW 482.4

InChIKey RJTJWBXACHKQNE-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 10

HB_Acceptor 11

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -2.42

logP -0.8249

PSA 237.83

MR 112.081

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -473.12375

PM7_Total_Energy_ev -6713.59554

PM7_Electronic_Energy_ev -58148.57311

PM7_Dipole_Debye 7.57233

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.956

PM7_LUMO_Energy_ev -1.029

PM7_COSMO_Area_square_ang 419.08

PM7_COSMO_Volue_cubic_ang 514.47

PM7_Electron_Affinity_ev 1.029

PM7_Ionization_Energy_ev 8.956

PM7_Energy_Gap_ev 7.927

PM7_Global_Hardness_ev 3.9635

PM7_Global_Softness_ev 0.25230225810521006

PM7_Chemical_Potential_ev -4.9925

PM7_Electronigativity_ev 4.9925

PM7_Back_Donation_Energy_ev -0.990875

PM7_Electrophilicity_ev 3.1443239876371893

OPENEYE_Name (~{Z})-3-(3,4-dihydroxyphenyl)-2-hydroxy-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]prop-2-en-1-one

SMILES c1cc(c(cc1C=C(C(=O)c2c(cc(c(c2OC3C(C(C(C(O3)CO)O)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(=C/c2ccc(c(c2)O)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/h1-5,13,17-19,21-27,29-32H,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/h1-5,13,17-19,21-27,29-32H,6H2/b11-4-/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;w13s14;;s16;s16;s17;s18;s19;d14;s19s20;s7;s8;s9;s10;s12;s15;s16;s17;s18;s21;s11s20;s1;s2;s3;s4;s13;s16;s17;s18;s19;s20;s21;s21;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;/rC:-1.7935,3.6809,0;-2.778,3.5054,0;-2.0932,5.39,0;4.1732,2.96,0;-1.4478,4.6193,0;2.5434,3.5551,0;-3.4233,4.2761,0;-3.0842,5.2223,0;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;-2.5903,1.1954,0;2.2468,5.2615,0;0,2.0104,0;-4.4078,4.1005,0;-3.7263,5.9889,0;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;-3.5748,1.0198,0;1.2132,2.441,0;-1.4725,3.2976,0;-2.9488,3.0355,0;-1.9203,5.8592,0;4.6656,3.0471,0;.4485,5.3884,0;-.321,-.3833,0;-1.36,.5838,0;1.36,.5838,0;-1.0404,1.9719,0;1.3597,1.4149,0;-2.5025,.7032,0;-2.6781,1.6877,0;-4.5779,3.6303,0;-4.2187,5.9026,0;3.5509,5.0476,0;4.965,1.3388,0;2.8175,.5137,0;.0804,3.1269,0;.9521,-1.8113,0;-1.9551,-1.2359,0;1.6999,-.5306,0;-3.7449,.5497,0;

Duplicates ChEBI177926_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177926_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177926_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177926_t0.sdf

Formula	C₂₁H₂₂O₁₃
MW	482.4
InChIKey	RJTJWBXACHKQNE-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	10
HB_Acceptor	11
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-2.42
logP	-0.8249
PSA	237.83
MR	112.081
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-473.12375
PM7_Total_Energy_ev	-6713.59554
PM7_Electronic_Energy_ev	-58148.57311
PM7_Dipole_Debye	7.57233
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.956
PM7_LUMO_Energy_ev	-1.029
PM7_COSMO_Area_square_ang	419.08
PM7_COSMO_Volue_cubic_ang	514.47
PM7_Electron_Affinity_ev	1.029
PM7_Ionization_Energy_ev	8.956
PM7_Energy_Gap_ev	7.927
PM7_Global_Hardness_ev	3.9635
PM7_Global_Softness_ev	0.25230225810521006
PM7_Chemical_Potential_ev	-4.9925
PM7_Electronigativity_ev	4.9925
PM7_Back_Donation_Energy_ev	-0.990875
PM7_Electrophilicity_ev	3.1443239876371893
OPENEYE_Name	(~{Z})-3-(3,4-dihydroxyphenyl)-2-hydroxy-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]prop-2-en-1-one
SMILES	c1cc(c(cc1C=C(C(=O)c2c(cc(c(c2OC3C(C(C(C(O3)CO)O)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(=C/c2ccc(c(c2)O)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/h1-5,13,17-19,21-27,29-32H,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/h1-5,13,17-19,21-27,29-32H,6H2/b11-4-/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;w13s14;;s16;s16;s17;s18;s19;d14;s19s20;s7;s8;s9;s10;s12;s15;s16;s17;s18;s21;s11s20;s1;s2;s3;s4;s13;s16;s17;s18;s19;s20;s21;s21;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;/rC:-1.7935,3.6809,0;-2.778,3.5054,0;-2.0932,5.39,0;4.1732,2.96,0;-1.4478,4.6193,0;2.5434,3.5551,0;-3.4233,4.2761,0;-3.0842,5.2223,0;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;-2.5903,1.1954,0;2.2468,5.2615,0;0,2.0104,0;-4.4078,4.1005,0;-3.7263,5.9889,0;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;-3.5748,1.0198,0;1.2132,2.441,0;-1.4725,3.2976,0;-2.9488,3.0355,0;-1.9203,5.8592,0;4.6656,3.0471,0;.4485,5.3884,0;-.321,-.3833,0;-1.36,.5838,0;1.36,.5838,0;-1.0404,1.9719,0;1.3597,1.4149,0;-2.5025,.7032,0;-2.6781,1.6877,0;-4.5779,3.6303,0;-4.2187,5.9026,0;3.5509,5.0476,0;4.965,1.3388,0;2.8175,.5137,0;.0804,3.1269,0;.9521,-1.8113,0;-1.9551,-1.2359,0;1.6999,-.5306,0;-3.7449,.5497,0;
Duplicates	ChEBI177926_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177926_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177926_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177926_t0.sdf