CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190824_s0 (104706)

Formula C₂₅H₂₈O₁₀

MW 488.49

InChIKey LTTCPCKCBQKXFO-VJSLDGLSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.52

logP 1.3233

PSA 177.14

MR 126.325

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -356.80009

PM7_Total_Energy_ev -6400.6902

PM7_Electronic_Energy_ev -51753.60524

PM7_Dipole_Debye 2.42736

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.884

PM7_LUMO_Energy_ev -0.802

PM7_COSMO_Area_square_ang 493.35

PM7_COSMO_Volue_cubic_ang 558.32

PM7_Electron_Affinity_ev 0.802

PM7_Ionization_Energy_ev 8.884

PM7_Energy_Gap_ev 8.082

PM7_Global_Hardness_ev 4.041

PM7_Global_Softness_ev 0.24746349913387775

PM7_Chemical_Potential_ev -4.843

PM7_Electronigativity_ev 4.843

PM7_Back_Donation_Energy_ev -1.01025

PM7_Electrophilicity_ev 2.9020847562484535

OPENEYE_Name (2~{S},3~{S},4~{S},5~{S},6~{S})-6-[4-[(~{E})-2-[3,5-dihydroxy-4-[(~{E})-3-hydroxy-3-methyl-but-1-enyl]phenyl]vinyl]phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c1cc(ccc1C=Cc2cc(c(c(c2)O)C=CC(C)(C)O)O)OC3C(C(C(C(O3)C(=O)O)O)O)O

Canonical_SMILES OC(=O)[C@H]1O[C@@H](Oc2ccc(cc2)/C=C/c2cc(O)c(c(c2)O)/C=C/C(O)(C)C)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C25H28O10/c1-25(2,33)10-9-16-17(26)11-14(12-18(16)27)4-3-13-5-7-15(8-6-13)34-24-21(30)19(28)20(29)22(35-24)23(31)32/h3-12,19-22,24,26-30,33H,1-2H3,(H,31,32)/f/h31H

InChI_3D 1S/C25H28O10/c1-25(2,33)10-9-16-17(26)11-14(12-18(16)27)4-3-13-5-7-15(8-6-13)34-24-21(30)19(28)20(29)22(35-24)23(31)32/h3-12,19-22,24,26-30,33H,1-2H3,(H,31,32)/b4-3+,10-9+/t19-,20-,21-,22-,24+/m0/s1

AuxInfo 1/1/N:23,24,13,14,1,2,3,4,15,16,5,6,7,8,10,9,11,12,20,19,21,18,17,22,25,28,29,32,31,33,26,30,34,35,27/E:(1,2)(5,6)(7,8)(11,12)(17,18)(26,27)(31,32)/F:23,24,13,14,1,2,3,4,15,16,5,6,7,8,10,9,11,12,20,19,21,18,17,22,25,28,29,32,31,33,30,26,34,35,27/E:(1,2)(5,6)(7,8)(11,12)(17,18)(26,27)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;;s3d4;s5d9;d6s9;s7;s8w13;s9;w15;;s17;s18;s19;s20;s21;;;s16s23s24;d17;s18s22;s11;s12;s17;s19;s20;s21;s25;s10s22;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s28;s29;s30;s31;s32;s33;s34;/rC:-1.541,4.3938,0;-.2076,5.5038,0;-.8979,3.6212,0;.4355,4.7312,0;-3.1122,7.6383,0;-1.7803,8.7504,0;-1.1926,5.3312,0;-2.1264,7.8066,0;-3.4091,9.3478,0;.0936,3.786,0;-3.7553,8.4041,0;-2.4199,9.5257,0;-1.8323,6.0997,0;-1.4866,7.0381,0;-4.0523,10.1136,0;-3.7107,11.0534,0;-2.5903,1.1954,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-3.5881,12.4623,0;-5.1196,11.176,0;-4.3539,11.8191,0;-3.2346,1.9602,0;0,2.0104,0;-4.7403,8.2315,0;-2.0755,10.4646,0;-2.9305,.2551,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;-4.997,12.5849,0;1.2132,2.441,0;-2.0339,4.3096,0;-.0354,5.9732,0;-1.0722,3.1526,0;.928,4.8176,0;-3.2843,7.1689,0;-1.2874,8.8345,0;-2.3251,6.0148,0;-.9939,7.123,0;-4.5447,10.0265,0;-3.2183,11.1405,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-3.2665,12.0794,0;-3.9097,12.8452,0;-3.2052,12.7839,0;-5.4412,11.5589,0;-4.798,10.7931,0;-5.5025,10.8544,0;-5.0613,8.6148,0;-1.5829,10.5502,0;-3.4227,.1673,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;-4.8262,13.0548,0;

Duplicates ChEBI190824_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190824_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190824_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190824_s0.sdf

Formula	C₂₅H₂₈O₁₀
MW	488.49
InChIKey	LTTCPCKCBQKXFO-VJSLDGLSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.52
logP	1.3233
PSA	177.14
MR	126.325
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-356.80009
PM7_Total_Energy_ev	-6400.6902
PM7_Electronic_Energy_ev	-51753.60524
PM7_Dipole_Debye	2.42736
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.884
PM7_LUMO_Energy_ev	-0.802
PM7_COSMO_Area_square_ang	493.35
PM7_COSMO_Volue_cubic_ang	558.32
PM7_Electron_Affinity_ev	0.802
PM7_Ionization_Energy_ev	8.884
PM7_Energy_Gap_ev	8.082
PM7_Global_Hardness_ev	4.041
PM7_Global_Softness_ev	0.24746349913387775
PM7_Chemical_Potential_ev	-4.843
PM7_Electronigativity_ev	4.843
PM7_Back_Donation_Energy_ev	-1.01025
PM7_Electrophilicity_ev	2.9020847562484535
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S},6~{S})-6-[4-[(~{E})-2-[3,5-dihydroxy-4-[(~{E})-3-hydroxy-3-methyl-but-1-enyl]phenyl]vinyl]phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(ccc1C=Cc2cc(c(c(c2)O)C=CC(C)(C)O)O)OC3C(C(C(C(O3)C(=O)O)O)O)O
Canonical_SMILES	OC(=O)[C@H]1O[C@@H](Oc2ccc(cc2)/C=C/c2cc(O)c(c(c2)O)/C=C/C(O)(C)C)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C25H28O10/c1-25(2,33)10-9-16-17(26)11-14(12-18(16)27)4-3-13-5-7-15(8-6-13)34-24-21(30)19(28)20(29)22(35-24)23(31)32/h3-12,19-22,24,26-30,33H,1-2H3,(H,31,32)/f/h31H
InChI_3D	1S/C25H28O10/c1-25(2,33)10-9-16-17(26)11-14(12-18(16)27)4-3-13-5-7-15(8-6-13)34-24-21(30)19(28)20(29)22(35-24)23(31)32/h3-12,19-22,24,26-30,33H,1-2H3,(H,31,32)/b4-3+,10-9+/t19-,20-,21-,22-,24+/m0/s1
AuxInfo	1/1/N:23,24,13,14,1,2,3,4,15,16,5,6,7,8,10,9,11,12,20,19,21,18,17,22,25,28,29,32,31,33,26,30,34,35,27/E:(1,2)(5,6)(7,8)(11,12)(17,18)(26,27)(31,32)/F:23,24,13,14,1,2,3,4,15,16,5,6,7,8,10,9,11,12,20,19,21,18,17,22,25,28,29,32,31,33,30,26,34,35,27/E:(1,2)(5,6)(7,8)(11,12)(17,18)(26,27)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;;s3d4;s5d9;d6s9;s7;s8w13;s9;w15;;s17;s18;s19;s20;s21;;;s16s23s24;d17;s18s22;s11;s12;s17;s19;s20;s21;s25;s10s22;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s28;s29;s30;s31;s32;s33;s34;/rC:-1.541,4.3938,0;-.2076,5.5038,0;-.8979,3.6212,0;.4355,4.7312,0;-3.1122,7.6383,0;-1.7803,8.7504,0;-1.1926,5.3312,0;-2.1264,7.8066,0;-3.4091,9.3478,0;.0936,3.786,0;-3.7553,8.4041,0;-2.4199,9.5257,0;-1.8323,6.0997,0;-1.4866,7.0381,0;-4.0523,10.1136,0;-3.7107,11.0534,0;-2.5903,1.1954,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-3.5881,12.4623,0;-5.1196,11.176,0;-4.3539,11.8191,0;-3.2346,1.9602,0;0,2.0104,0;-4.7403,8.2315,0;-2.0755,10.4646,0;-2.9305,.2551,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;-4.997,12.5849,0;1.2132,2.441,0;-2.0339,4.3096,0;-.0354,5.9732,0;-1.0722,3.1526,0;.928,4.8176,0;-3.2843,7.1689,0;-1.2874,8.8345,0;-2.3251,6.0148,0;-.9939,7.123,0;-4.5447,10.0265,0;-3.2183,11.1405,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-3.2665,12.0794,0;-3.9097,12.8452,0;-3.2052,12.7839,0;-5.4412,11.5589,0;-4.798,10.7931,0;-5.5025,10.8544,0;-5.0613,8.6148,0;-1.5829,10.5502,0;-3.4227,.1673,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;-4.8262,13.0548,0;
Duplicates	ChEBI190824_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190824_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190824_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190824_s0.sdf