CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192522 (106085)

Formula C₃₂H₃₀O₁₅

MW 654.58

InChIKey CNQFAVVHHRNBPP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 47

Number_Rings 5

Number_Bonds 81

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 15

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP 0.48

logP 1.7426

PSA 235.04

MR 162.49

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -507.67274

PM7_Total_Energy_ev -8762.36616

PM7_Electronic_Energy_ev -87877.66519

PM7_Dipole_Debye 4.5736

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.033

PM7_LUMO_Energy_ev -1.286

PM7_COSMO_Area_square_ang 582.23

PM7_COSMO_Volue_cubic_ang 706.87

PM7_Electron_Affinity_ev 1.286

PM7_Ionization_Energy_ev 9.033

PM7_Energy_Gap_ev 7.747

PM7_Global_Hardness_ev 3.8735

PM7_Global_Softness_ev 0.258164450755131

PM7_Chemical_Potential_ev -5.1595

PM7_Electronigativity_ev 5.1595

PM7_Back_Donation_Energy_ev -0.968375

PM7_Electrophilicity_ev 3.4362256680005165

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

SMILES c1cc(ccc1C=CC(=O)OC2C(C(C(OC2CO)Oc3c(oc4cc(cc(c4c3=O)O)O)c5cc(c(c(c5)OC)O)OC)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2cc(OC)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(cc1)O)O)O

InChI 1/C32H30O15/c1-42-20-9-15(10-21(43-2)25(20)38)29-31(26(39)24-18(36)11-17(35)12-19(24)44-29)47-32-28(41)27(40)30(22(13-33)45-32)46-23(37)8-5-14-3-6-16(34)7-4-14/h3-12,22,27-28,30,32-36,38,40-41H,13H2,1-2H3

InChI_3D 1S/C32H30O15/c1-42-20-9-15(10-21(43-2)25(20)38)29-31(26(39)24-18(36)11-17(35)12-19(24)44-29)47-32-28(41)27(40)30(22(13-33)45-32)46-23(37)8-5-14-3-6-16(34)7-4-14/h3-12,22,27-28,30,32-36,38,40-41H,13H2,1-2H3/b8-5+/t22-,27-,28-,30-,32+/m1/s1

AuxInfo 1/0/N:30,31,1,2,22,3,4,23,5,6,8,7,32,11,9,13,16,17,12,14,15,28,24,10,18,20,25,27,19,26,21,29,43,37,38,39,34,40,33,41,42,44,45,35,36,47,46/E:(1,2)(3,4)(6,7)(9,10)(20,21)(42,43)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;d5s6;;s1d2;d7s10;s3d4;s5;d6;s7d8;s8d10;d14s15;s9;s10;d19s20;s11;w22;s23;;s25;s25;s26;s27;;;s28;d20;d24;s12s19;s28s29;s13;s16;s17;s18;s25;s27;s32;s14s30;s15s31;s21s29;s24s26;s1;s2;s3;s4;s5;s6;s7;s8;s22;s23;s25;s26;s27;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s37;s38;s39;s40;s41;s42;s43;/rC:8.8176,-8.6986,0;7.0827,-8.6838,0;8.809,-9.7038,0;7.0741,-9.689,0;4.344,2.5014,0;5.208,.9968,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;7.9544,-8.1937,0;1.7374,1.0057,0;7.9372,-10.2041,0;5.2157,3.002,0;6.0797,1.4974,0;0,1.0057,0;.868,-.4978,0;6.088,2.5025,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;7.9629,-7.1938,0;7.1012,-6.6864,0;7.1098,-5.6864,0;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;4.3488,4.5014,0;7.8117,1.4882,0;7.752,-1.1582,0;2.5998,-1.5032,0;7.98,-5.1938,0;2.6052,1.5109,0;5.9766,-1.7088,0;7.9287,-11.204,0;-.8675,1.5031,0;.8675,-1.4978,0;6.9552,3.0005,0;3.7561,-4.4598,0;3.7734,-2.3201,0;8.4028,-.3989,0;5.2151,4.002,0;6.9431,.9928,0;4.9893,-.8827,0;6.248,-5.179,0;9.2524,-8.4517,0;6.6522,-8.4295,0;9.2406,-9.9562,0;6.6382,-9.934,0;3.9112,2.7518,0;5.2061,.4968,0;.8678,2.0138,0;-.4327,-.2506,0;8.3981,-6.9475,0;6.6661,-6.9327,0;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;4.099,4.0683,0;4.5985,4.9346,0;3.9156,4.7512,0;7.564,1.9226,0;8.0594,1.0539,0;8.2461,1.736,0;7.3724,-.8328,0;8.1316,-1.4836,0;8.3595,-11.4577,0;-1.2998,1.2518,0;1.3004,-1.748,0;6.9563,3.5005,0;3.7533,-4.9598,0;3.339,-2.5676,0;8.2368,.0727,0;

Duplicates ChEBI192522

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192522.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192522.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192522.sdf

Formula	C₃₂H₃₀O₁₅
MW	654.58
InChIKey	CNQFAVVHHRNBPP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	47
Number_Rings	5
Number_Bonds	81
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	15
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	0.48
logP	1.7426
PSA	235.04
MR	162.49
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-507.67274
PM7_Total_Energy_ev	-8762.36616
PM7_Electronic_Energy_ev	-87877.66519
PM7_Dipole_Debye	4.5736
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.033
PM7_LUMO_Energy_ev	-1.286
PM7_COSMO_Area_square_ang	582.23
PM7_COSMO_Volue_cubic_ang	706.87
PM7_Electron_Affinity_ev	1.286
PM7_Ionization_Energy_ev	9.033
PM7_Energy_Gap_ev	7.747
PM7_Global_Hardness_ev	3.8735
PM7_Global_Softness_ev	0.258164450755131
PM7_Chemical_Potential_ev	-5.1595
PM7_Electronigativity_ev	5.1595
PM7_Back_Donation_Energy_ev	-0.968375
PM7_Electrophilicity_ev	3.4362256680005165
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R},6~{S})-6-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxy-phenyl)-4-oxo-chromen-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl] (~{E})-3-(4-hydroxyphenyl)prop-2-enoate
SMILES	c1cc(ccc1C=CC(=O)OC2C(C(C(OC2CO)Oc3c(oc4cc(cc(c4c3=O)O)O)c5cc(c(c(c5)OC)O)OC)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2cc(OC)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(cc1)O)O)O
InChI	1/C32H30O15/c1-42-20-9-15(10-21(43-2)25(20)38)29-31(26(39)24-18(36)11-17(35)12-19(24)44-29)47-32-28(41)27(40)30(22(13-33)45-32)46-23(37)8-5-14-3-6-16(34)7-4-14/h3-12,22,27-28,30,32-36,38,40-41H,13H2,1-2H3
InChI_3D	1S/C32H30O15/c1-42-20-9-15(10-21(43-2)25(20)38)29-31(26(39)24-18(36)11-17(35)12-19(24)44-29)47-32-28(41)27(40)30(22(13-33)45-32)46-23(37)8-5-14-3-6-16(34)7-4-14/h3-12,22,27-28,30,32-36,38,40-41H,13H2,1-2H3/b8-5+/t22-,27-,28-,30-,32+/m1/s1
AuxInfo	1/0/N:30,31,1,2,22,3,4,23,5,6,8,7,32,11,9,13,16,17,12,14,15,28,24,10,18,20,25,27,19,26,21,29,43,37,38,39,34,40,33,41,42,44,45,35,36,47,46/E:(1,2)(3,4)(6,7)(9,10)(20,21)(42,43)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;d5s6;;s1d2;d7s10;s3d4;s5;d6;s7d8;s8d10;d14s15;s9;s10;d19s20;s11;w22;s23;;s25;s25;s26;s27;;;s28;d20;d24;s12s19;s28s29;s13;s16;s17;s18;s25;s27;s32;s14s30;s15s31;s21s29;s24s26;s1;s2;s3;s4;s5;s6;s7;s8;s22;s23;s25;s26;s27;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s37;s38;s39;s40;s41;s42;s43;/rC:8.8176,-8.6986,0;7.0827,-8.6838,0;8.809,-9.7038,0;7.0741,-9.689,0;4.344,2.5014,0;5.208,.9968,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;7.9544,-8.1937,0;1.7374,1.0057,0;7.9372,-10.2041,0;5.2157,3.002,0;6.0797,1.4974,0;0,1.0057,0;.868,-.4978,0;6.088,2.5025,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;7.9629,-7.1938,0;7.1012,-6.6864,0;7.1098,-5.6864,0;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;4.3488,4.5014,0;7.8117,1.4882,0;7.752,-1.1582,0;2.5998,-1.5032,0;7.98,-5.1938,0;2.6052,1.5109,0;5.9766,-1.7088,0;7.9287,-11.204,0;-.8675,1.5031,0;.8675,-1.4978,0;6.9552,3.0005,0;3.7561,-4.4598,0;3.7734,-2.3201,0;8.4028,-.3989,0;5.2151,4.002,0;6.9431,.9928,0;4.9893,-.8827,0;6.248,-5.179,0;9.2524,-8.4517,0;6.6522,-8.4295,0;9.2406,-9.9562,0;6.6382,-9.934,0;3.9112,2.7518,0;5.2061,.4968,0;.8678,2.0138,0;-.4327,-.2506,0;8.3981,-6.9475,0;6.6661,-6.9327,0;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;4.099,4.0683,0;4.5985,4.9346,0;3.9156,4.7512,0;7.564,1.9226,0;8.0594,1.0539,0;8.2461,1.736,0;7.3724,-.8328,0;8.1316,-1.4836,0;8.3595,-11.4577,0;-1.2998,1.2518,0;1.3004,-1.748,0;6.9563,3.5005,0;3.7533,-4.9598,0;3.339,-2.5676,0;8.2368,.0727,0;
Duplicates	ChEBI192522
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192522.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192522.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192522.sdf