CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192436_s0 (106047)

Formula C₃₀H₂₆O₁₃

MW 594.53

InChIKey VNHVNFCIDMAHID-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 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 0.66

logP 1.7254

PSA 216.58

MR 149.506

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -431.1626

PM7_Total_Energy_ev -7872.84736

PM7_Electronic_Energy_ev -74043.29733

PM7_Dipole_Debye 3.8434

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.227

PM7_LUMO_Energy_ev -1.214

PM7_COSMO_Area_square_ang 540.48

PM7_COSMO_Volue_cubic_ang 646.71

PM7_Electron_Affinity_ev 1.214

PM7_Ionization_Energy_ev 9.227

PM7_Energy_Gap_ev 8.013

PM7_Global_Hardness_ev 4.0065

PM7_Global_Softness_ev 0.2495944090852365

PM7_Chemical_Potential_ev -5.2205

PM7_Electronigativity_ev 5.2205

PM7_Back_Donation_Energy_ev -1.001625

PM7_Electrophilicity_ev 3.4011756208660926

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

SMILES c1cc(ccc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)CO)O)OC(=O)C=Cc5ccc(cc5)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)OC(=O)/C=C/c1ccc(cc1)O)O

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

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

AuxInfo 1/0/N:3,4,22,1,2,7,8,5,6,23,10,9,30,13,11,16,15,17,18,14,28,24,12,26,20,27,19,25,21,29,41,36,35,37,38,32,39,31,40,33,34,43,42/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;s17;s18;s26;s27;s30;s21s29;s24s25;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:5.208,.9968,0;4.344,2.5014,0;.2879,-5.4377,0;1.1469,-6.9452,0;6.0797,1.4974,0;5.2157,3.002,0;-.5855,-5.9354,0;.2735,-7.4428,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.1496,-5.9451,0;1.7374,1.0057,0;6.088,2.5025,0;-.5971,-6.9405,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;2.0184,-5.45,0;2.8816,-5.9549,0;3.7505,-5.4598,0;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;4.6136,-5.9647,0;2.6052,1.5109,0;5.9766,-1.7088,0;6.9552,3.0005,0;-1.4659,-7.4356,0;-.8675,1.5031,0;.8675,-1.4978,0;6.248,-5.179,0;3.7734,-2.3201,0;8.4028,-.3989,0;4.9893,-.8827,0;3.7561,-4.4598,0;5.2061,.4968,0;3.9112,2.7518,0;.2914,-4.9378,0;1.5788,-7.197,0;6.5114,1.2451,0;5.2154,3.502,0;-1.0163,-5.6817,0;.2722,-7.9428,0;.8678,2.0138,0;-.4327,-.2506,0;2.0213,-4.95,0;2.8788,-6.4549,0;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;7.3876,2.7495,0;-1.8975,-7.1832,0;-1.2998,1.2518,0;1.3004,-1.748,0;6.6789,-5.4327,0;3.339,-2.5676,0;8.8943,-.491,0;

Duplicates ChEBI192436_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192436_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192436_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192436_s0.sdf

Formula	C₃₀H₂₆O₁₃
MW	594.53
InChIKey	VNHVNFCIDMAHID-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	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	0.66
logP	1.7254
PSA	216.58
MR	149.506
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-431.1626
PM7_Total_Energy_ev	-7872.84736
PM7_Electronic_Energy_ev	-74043.29733
PM7_Dipole_Debye	3.8434
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.227
PM7_LUMO_Energy_ev	-1.214
PM7_COSMO_Area_square_ang	540.48
PM7_COSMO_Volue_cubic_ang	646.71
PM7_Electron_Affinity_ev	1.214
PM7_Ionization_Energy_ev	9.227
PM7_Energy_Gap_ev	8.013
PM7_Global_Hardness_ev	4.0065
PM7_Global_Softness_ev	0.2495944090852365
PM7_Chemical_Potential_ev	-5.2205
PM7_Electronigativity_ev	5.2205
PM7_Back_Donation_Energy_ev	-1.001625
PM7_Electrophilicity_ev	3.4011756208660926
OPENEYE_Name	[(2~{S},3~{R},4~{S},5~{R},6~{R})-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl] (~{E})-3-(4-hydroxyphenyl)prop-2-enoate
SMILES	c1cc(ccc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)CO)O)OC(=O)C=Cc5ccc(cc5)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)OC(=O)/C=C/c1ccc(cc1)O)O
InChI	1/C30H26O13/c31-13-21-24(37)28(42-22(36)10-3-14-1-6-16(32)7-2-14)26(39)30(41-21)43-29-25(38)23-19(35)11-18(34)12-20(23)40-27(29)15-4-8-17(33)9-5-15/h1-12,21,24,26,28,30-35,37,39H,13H2
InChI_3D	1S/C30H26O13/c31-13-21-24(37)28(42-22(36)10-3-14-1-6-16(32)7-2-14)26(39)30(41-21)43-29-25(38)23-19(35)11-18(34)12-20(23)40-27(29)15-4-8-17(33)9-5-15/h1-12,21,24,26,28,30-35,37,39H,13H2/b10-3+/t21-,24-,26-,28+,30+/m1/s1
AuxInfo	1/0/N:3,4,22,1,2,7,8,5,6,23,10,9,30,13,11,16,15,17,18,14,28,24,12,26,20,27,19,25,21,29,41,36,35,37,38,32,39,31,40,33,34,43,42/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;s17;s18;s26;s27;s30;s21s29;s24s25;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:5.208,.9968,0;4.344,2.5014,0;.2879,-5.4377,0;1.1469,-6.9452,0;6.0797,1.4974,0;5.2157,3.002,0;-.5855,-5.9354,0;.2735,-7.4428,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.1496,-5.9451,0;1.7374,1.0057,0;6.088,2.5025,0;-.5971,-6.9405,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;2.0184,-5.45,0;2.8816,-5.9549,0;3.7505,-5.4598,0;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;4.6136,-5.9647,0;2.6052,1.5109,0;5.9766,-1.7088,0;6.9552,3.0005,0;-1.4659,-7.4356,0;-.8675,1.5031,0;.8675,-1.4978,0;6.248,-5.179,0;3.7734,-2.3201,0;8.4028,-.3989,0;4.9893,-.8827,0;3.7561,-4.4598,0;5.2061,.4968,0;3.9112,2.7518,0;.2914,-4.9378,0;1.5788,-7.197,0;6.5114,1.2451,0;5.2154,3.502,0;-1.0163,-5.6817,0;.2722,-7.9428,0;.8678,2.0138,0;-.4327,-.2506,0;2.0213,-4.95,0;2.8788,-6.4549,0;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;7.3876,2.7495,0;-1.8975,-7.1832,0;-1.2998,1.2518,0;1.3004,-1.748,0;6.6789,-5.4327,0;3.339,-2.5676,0;8.8943,-.491,0;
Duplicates	ChEBI192436_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192436_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192436_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192436_s0.sdf