CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191725_s0 (105485)

Formula C₃₀H₂₆O₁₃

MW 594.53

InChIKey CAHLQXBTMALBQE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 13

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 0.66

logP 1.3743

PSA 216.58

MR 149.245

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -426.31484

PM7_Total_Energy_ev -7872.73998

PM7_Electronic_Energy_ev -73033.91632

PM7_Dipole_Debye 5.60022

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.445

PM7_LUMO_Energy_ev -1.053

PM7_COSMO_Area_square_ang 538.94

PM7_COSMO_Volue_cubic_ang 642.45

PM7_Electron_Affinity_ev 1.053

PM7_Ionization_Energy_ev 9.445

PM7_Energy_Gap_ev 8.392

PM7_Global_Hardness_ev 4.196

PM7_Global_Softness_ev 0.23832221163012393

PM7_Chemical_Potential_ev -5.249

PM7_Electronigativity_ev 5.249

PM7_Back_Donation_Energy_ev -1.049

PM7_Electrophilicity_ev 3.283126906577693

OPENEYE_Name [5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-7-yl] (~{E})-3-(4-hydroxyphenyl)prop-2-enoate

SMILES c1cc(ccc1c2c(c(=O)c3c(o2)cc(cc3O)OC(=O)C=Cc4ccc(cc4)O)OC5C(C(C(C(O5)CO)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)OC(=O)/C=C/c2ccc(cc2)O)c2ccc(cc2)O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C30H26O13/c31-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(40-22(35)10-3-14-1-6-16(32)7-2-14)12-20(23)41-28(29)15-4-8-17(33)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2

InChI_3D 1S/C30H26O13/c31-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(40-22(35)10-3-14-1-6-16(32)7-2-14)12-20(23)41-28(29)15-4-8-17(33)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2/b10-3+/t21-,24-,26+,27+,30+/m1/s1

AuxInfo 1/0/N:3,4,22,1,2,7,8,5,6,23,10,9,30,13,11,16,15,17,18,14,28,24,12,26,20,25,27,19,21,29,41,36,35,37,32,39,31,38,40,42,33,34,43/E:(1,2)(4,5)(6,7)(8,9)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;;s3d4;d9s12;s5d6;s7d8;s9d10;s10d12;s11;s12;d19s20;s13;w22;s23;;s25;s25;s26;s27;s28;d20;d24;s14s19;s28s29;s15;s16;s18;s25;s26;s27;s30;s17s24;s21s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s23;s25;s26;s27;s28;s29;s30;s30;s35;s36;s37;s38;s39;s40;s41;/rC:4.344,2.5014,0;5.208,.9968,0;-5.1947,.9876,0;-4.3317,2.4928,0;5.2157,3.002,0;6.0797,1.4974,0;-6.0667,1.4876,0;-5.2037,2.9927,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;-4.3316,1.4927,0;1.7374,1.0057,0;6.088,2.5025,0;-6.0757,2.4927,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-3.4641,.9953,0;-2.5996,1.4979,0;-1.732,1.0005,0;5.2766,-3.5934,0;6.263,-3.4291,0;4.6366,-2.8249,0;6.613,-2.4868,0;4.9866,-1.8826,0;7.752,-1.1582,0;2.5998,-1.5032,0;-1.729,.0005,0;2.6052,1.5109,0;5.9766,-1.7088,0;6.9552,3.0005,0;-6.9432,2.9901,0;.8675,-1.4978,0;3.7561,-4.4598,0;6.248,-5.179,0;3.7734,-2.3201,0;8.4028,-.3989,0;-.8675,1.5031,0;4.9893,-.8827,0;3.9112,2.7518,0;5.2061,.4968,0;-5.1925,.4876,0;-3.8991,2.7434,0;5.2154,3.502,0;6.5114,1.2451,0;-6.4982,1.235,0;-5.2038,3.4927,0;.8678,2.0138,0;-.4327,-.2506,0;-3.4626,.4953,0;-2.6011,1.9979,0;5.444,-4.0645,0;6.7547,-3.5197,0;4.3134,-3.2064,0;7.0439,-2.7405,0;4.4946,-1.7935,0;8.1316,-1.4836,0;7.3724,-.8328,0;6.9563,3.5005,0;-7.3754,2.7388,0;1.3004,-1.748,0;3.7533,-4.9598,0;6.6789,-5.4327,0;3.339,-2.5676,0;8.8943,-.491,0;

Duplicates ChEBI191725_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191725_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191725_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191725_s0.sdf

Formula	C₃₀H₂₆O₁₃
MW	594.53
InChIKey	CAHLQXBTMALBQE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	13
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	0.66
logP	1.3743
PSA	216.58
MR	149.245
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-426.31484
PM7_Total_Energy_ev	-7872.73998
PM7_Electronic_Energy_ev	-73033.91632
PM7_Dipole_Debye	5.60022
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.445
PM7_LUMO_Energy_ev	-1.053
PM7_COSMO_Area_square_ang	538.94
PM7_COSMO_Volue_cubic_ang	642.45
PM7_Electron_Affinity_ev	1.053
PM7_Ionization_Energy_ev	9.445
PM7_Energy_Gap_ev	8.392
PM7_Global_Hardness_ev	4.196
PM7_Global_Softness_ev	0.23832221163012393
PM7_Chemical_Potential_ev	-5.249
PM7_Electronigativity_ev	5.249
PM7_Back_Donation_Energy_ev	-1.049
PM7_Electrophilicity_ev	3.283126906577693
OPENEYE_Name	[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-7-yl] (~{E})-3-(4-hydroxyphenyl)prop-2-enoate
SMILES	c1cc(ccc1c2c(c(=O)c3c(o2)cc(cc3O)OC(=O)C=Cc4ccc(cc4)O)OC5C(C(C(C(O5)CO)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)OC(=O)/C=C/c2ccc(cc2)O)c2ccc(cc2)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C30H26O13/c31-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(40-22(35)10-3-14-1-6-16(32)7-2-14)12-20(23)41-28(29)15-4-8-17(33)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2
InChI_3D	1S/C30H26O13/c31-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(40-22(35)10-3-14-1-6-16(32)7-2-14)12-20(23)41-28(29)15-4-8-17(33)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2/b10-3+/t21-,24-,26+,27+,30+/m1/s1
AuxInfo	1/0/N:3,4,22,1,2,7,8,5,6,23,10,9,30,13,11,16,15,17,18,14,28,24,12,26,20,25,27,19,21,29,41,36,35,37,32,39,31,38,40,42,33,34,43/E:(1,2)(4,5)(6,7)(8,9)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;;s3d4;d9s12;s5d6;s7d8;s9d10;s10d12;s11;s12;d19s20;s13;w22;s23;;s25;s25;s26;s27;s28;d20;d24;s14s19;s28s29;s15;s16;s18;s25;s26;s27;s30;s17s24;s21s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s23;s25;s26;s27;s28;s29;s30;s30;s35;s36;s37;s38;s39;s40;s41;/rC:4.344,2.5014,0;5.208,.9968,0;-5.1947,.9876,0;-4.3317,2.4928,0;5.2157,3.002,0;6.0797,1.4974,0;-6.0667,1.4876,0;-5.2037,2.9927,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;-4.3316,1.4927,0;1.7374,1.0057,0;6.088,2.5025,0;-6.0757,2.4927,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-3.4641,.9953,0;-2.5996,1.4979,0;-1.732,1.0005,0;5.2766,-3.5934,0;6.263,-3.4291,0;4.6366,-2.8249,0;6.613,-2.4868,0;4.9866,-1.8826,0;7.752,-1.1582,0;2.5998,-1.5032,0;-1.729,.0005,0;2.6052,1.5109,0;5.9766,-1.7088,0;6.9552,3.0005,0;-6.9432,2.9901,0;.8675,-1.4978,0;3.7561,-4.4598,0;6.248,-5.179,0;3.7734,-2.3201,0;8.4028,-.3989,0;-.8675,1.5031,0;4.9893,-.8827,0;3.9112,2.7518,0;5.2061,.4968,0;-5.1925,.4876,0;-3.8991,2.7434,0;5.2154,3.502,0;6.5114,1.2451,0;-6.4982,1.235,0;-5.2038,3.4927,0;.8678,2.0138,0;-.4327,-.2506,0;-3.4626,.4953,0;-2.6011,1.9979,0;5.444,-4.0645,0;6.7547,-3.5197,0;4.3134,-3.2064,0;7.0439,-2.7405,0;4.4946,-1.7935,0;8.1316,-1.4836,0;7.3724,-.8328,0;6.9563,3.5005,0;-7.3754,2.7388,0;1.3004,-1.748,0;3.7533,-4.9598,0;6.6789,-5.4327,0;3.339,-2.5676,0;8.8943,-.491,0;
Duplicates	ChEBI191725_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191725_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191725_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191725_s0.sdf