CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27993 (7966)

Formula C₂₈H₃₂O₁₄

MW 592.55

InChIKey KQDOTXAUJBODDM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 42

Number_Rings 3

Number_Bonds 76

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 14

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 1.86

logP 0.7528

PSA 199.9

MR 144.448

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -484.72672

PM7_Total_Energy_ev -8002.49126

PM7_Electronic_Energy_ev -77606.36549

PM7_Dipole_Debye 5.09249

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.756

PM7_LUMO_Energy_ev -1.056

PM7_COSMO_Area_square_ang 530.82

PM7_COSMO_Volue_cubic_ang 671.61

PM7_Electron_Affinity_ev 1.056

PM7_Ionization_Energy_ev 8.756

PM7_Energy_Gap_ev 7.7

PM7_Global_Hardness_ev 3.85

PM7_Global_Softness_ev 0.2597402597402597

PM7_Chemical_Potential_ev -4.906

PM7_Electronigativity_ev 4.906

PM7_Back_Donation_Energy_ev -0.9625

PM7_Electrophilicity_ev 3.125822857142857

OPENEYE_Name [(2~{S},3~{R},4~{S},5~{S},6~{R})-4,5-dihydroxy-2-[(~{E})-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)tetrahydropyran-3-yl] (~{E})-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoate

SMILES c1c(cc(c(c1OC)O)OC)C=CC(=O)OC2C(C(C(OC2OC(=O)C=Cc3cc(c(c(c3)OC)O)OC)CO)O)O

Canonical_SMILES OC[C@H]1O[C@@H](OC(=O)/C=C/c2cc(OC)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)/C=C/c1cc(OC)c(c(c1)OC)O

InChI 1/C28H32O14/c1-36-16-9-14(10-17(37-2)23(16)32)5-7-21(30)41-27-26(35)25(34)20(13-29)40-28(27)42-22(31)8-6-15-11-18(38-3)24(33)19(12-15)39-4/h5-12,20,25-29,32-35H,13H2,1-4H3

InChI_3D 1S/C28H32O14/c1-36-16-9-14(10-17(37-2)23(16)32)5-7-21(30)41-27-26(35)25(34)20(13-29)40-28(27)42-22(31)8-6-15-11-18(38-3)24(33)19(12-15)39-4/h5-12,20,25-29,32-35H,13H2,1-4H3/b7-5+,8-6+/t20-,25-,26+,27-,28+/m1/s1

AuxInfo 1/0/N:24,25,26,27,13,14,15,16,1,2,3,4,28,5,6,7,8,9,10,22,17,18,11,12,20,19,21,23,36,29,30,32,33,35,34,37,38,39,40,31,41,42/E:(1,2)(3,4)(9,10)(11,12)(16,17)(18,19)(36,37)(38,39)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;d3s4;s1;d2;s3;d4;d7s8;d9s10;s5;s6;w13;w14;s15;s16;;s19;s19;s20;s21;;;;;s22;d17;d18;s22s23;s11;s12;s19;s20;s28;s7s24;s8s25;s9s26;s10s27;s17s21;s18s23;s1;s2;s3;s4;s13;s14;s15;s16;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s32;s33;s34;s35;s36;/rC:6.1855,.5522,0;6.4851,-1.1568,0;1.6083,6.0228,0;3.2364,5.423,0;5.8453,-.3882,0;2.2504,5.2561,0;7.1756,.7258,0;7.4752,-.9832,0;1.9559,6.966,0;3.5839,6.3662,0;7.8254,-.041,0;2.9454,7.1425,0;4.8603,-.5609,0;1.9046,4.3177,0;4.2182,.2057,0;.9192,4.1479,0;3.2333,.0331,0;.5734,3.2096,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.8714,2.4309,0;9.1004,-1.5819,0;.3288,7.56,0;4.9183,7.4704,0;-2.5903,1.1954,0;2.8903,-.9063,0;-.412,3.0398,0;0,2.0104,0;8.8104,.1317,0;3.2911,8.0808,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;-3.5748,1.0198,0;7.5157,1.6661,0;8.115,-1.7517,0;1.3138,7.7327,0;4.5699,6.5331,0;2.5912,.7997,0;1.2132,2.441,0;5.8639,.935,0;6.3129,-1.6262,0;1.1157,5.9372,0;3.5557,5.0382,0;4.6888,-1.0306,0;2.2245,3.9334,0;4.3897,.6754,0;.5993,4.5322,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;6.489,2.1087,0;7.2538,2.753,0;6.5493,2.8133,0;9.0156,-1.0892,0;9.1853,-2.0747,0;9.5932,-1.4971,0;.4152,7.0675,0;.2425,8.0525,0;-.1636,7.4737,0;4.4497,7.6446,0;5.387,7.2961,0;5.0926,7.939,0;-2.5025,.7032,0;-2.6781,1.6877,0;8.9819,.6013,0;2.9712,8.4651,0;.9521,-1.8113,0;-1.9551,-1.2359,0;-3.7449,.5497,0;

Duplicates ChEBI27993

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27993.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27993.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27993.sdf

Formula	C₂₈H₃₂O₁₄
MW	592.55
InChIKey	KQDOTXAUJBODDM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	42
Number_Rings	3
Number_Bonds	76
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	14
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	1.86
logP	0.7528
PSA	199.9
MR	144.448
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-484.72672
PM7_Total_Energy_ev	-8002.49126
PM7_Electronic_Energy_ev	-77606.36549
PM7_Dipole_Debye	5.09249
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.756
PM7_LUMO_Energy_ev	-1.056
PM7_COSMO_Area_square_ang	530.82
PM7_COSMO_Volue_cubic_ang	671.61
PM7_Electron_Affinity_ev	1.056
PM7_Ionization_Energy_ev	8.756
PM7_Energy_Gap_ev	7.7
PM7_Global_Hardness_ev	3.85
PM7_Global_Softness_ev	0.2597402597402597
PM7_Chemical_Potential_ev	-4.906
PM7_Electronigativity_ev	4.906
PM7_Back_Donation_Energy_ev	-0.9625
PM7_Electrophilicity_ev	3.125822857142857
OPENEYE_Name	[(2~{S},3~{R},4~{S},5~{S},6~{R})-4,5-dihydroxy-2-[(~{E})-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)tetrahydropyran-3-yl] (~{E})-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoate
SMILES	c1c(cc(c(c1OC)O)OC)C=CC(=O)OC2C(C(C(OC2OC(=O)C=Cc3cc(c(c(c3)OC)O)OC)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](OC(=O)/C=C/c2cc(OC)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)/C=C/c1cc(OC)c(c(c1)OC)O
InChI	1/C28H32O14/c1-36-16-9-14(10-17(37-2)23(16)32)5-7-21(30)41-27-26(35)25(34)20(13-29)40-28(27)42-22(31)8-6-15-11-18(38-3)24(33)19(12-15)39-4/h5-12,20,25-29,32-35H,13H2,1-4H3
InChI_3D	1S/C28H32O14/c1-36-16-9-14(10-17(37-2)23(16)32)5-7-21(30)41-27-26(35)25(34)20(13-29)40-28(27)42-22(31)8-6-15-11-18(38-3)24(33)19(12-15)39-4/h5-12,20,25-29,32-35H,13H2,1-4H3/b7-5+,8-6+/t20-,25-,26+,27-,28+/m1/s1
AuxInfo	1/0/N:24,25,26,27,13,14,15,16,1,2,3,4,28,5,6,7,8,9,10,22,17,18,11,12,20,19,21,23,36,29,30,32,33,35,34,37,38,39,40,31,41,42/E:(1,2)(3,4)(9,10)(11,12)(16,17)(18,19)(36,37)(38,39)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;d3s4;s1;d2;s3;d4;d7s8;d9s10;s5;s6;w13;w14;s15;s16;;s19;s19;s20;s21;;;;;s22;d17;d18;s22s23;s11;s12;s19;s20;s28;s7s24;s8s25;s9s26;s10s27;s17s21;s18s23;s1;s2;s3;s4;s13;s14;s15;s16;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s32;s33;s34;s35;s36;/rC:6.1855,.5522,0;6.4851,-1.1568,0;1.6083,6.0228,0;3.2364,5.423,0;5.8453,-.3882,0;2.2504,5.2561,0;7.1756,.7258,0;7.4752,-.9832,0;1.9559,6.966,0;3.5839,6.3662,0;7.8254,-.041,0;2.9454,7.1425,0;4.8603,-.5609,0;1.9046,4.3177,0;4.2182,.2057,0;.9192,4.1479,0;3.2333,.0331,0;.5734,3.2096,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.8714,2.4309,0;9.1004,-1.5819,0;.3288,7.56,0;4.9183,7.4704,0;-2.5903,1.1954,0;2.8903,-.9063,0;-.412,3.0398,0;0,2.0104,0;8.8104,.1317,0;3.2911,8.0808,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;-3.5748,1.0198,0;7.5157,1.6661,0;8.115,-1.7517,0;1.3138,7.7327,0;4.5699,6.5331,0;2.5912,.7997,0;1.2132,2.441,0;5.8639,.935,0;6.3129,-1.6262,0;1.1157,5.9372,0;3.5557,5.0382,0;4.6888,-1.0306,0;2.2245,3.9334,0;4.3897,.6754,0;.5993,4.5322,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;6.489,2.1087,0;7.2538,2.753,0;6.5493,2.8133,0;9.0156,-1.0892,0;9.1853,-2.0747,0;9.5932,-1.4971,0;.4152,7.0675,0;.2425,8.0525,0;-.1636,7.4737,0;4.4497,7.6446,0;5.387,7.2961,0;5.0926,7.939,0;-2.5025,.7032,0;-2.6781,1.6877,0;8.9819,.6013,0;2.9712,8.4651,0;.9521,-1.8113,0;-1.9551,-1.2359,0;-3.7449,.5497,0;
Duplicates	ChEBI27993
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27993.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27993.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27993.sdf