CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4807 (1977)

Formula C₃₇H₃₀O₁₇

MW 746.63

InChIKey LQQNPVZIFKLQPE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 54

Number_Rings 7

Number_Bonds 90

Rotat_Bonds 19

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 17

HB_Donor 13

HB_Acceptor 14

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 13

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -2.11

logP 3.6821

PSA 307.75

MR 184.443

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -598.79363

PM7_Total_Energy_ev -9968.46023

PM7_Electronic_Energy_ev -116062.1079

PM7_Dipole_Debye 7.95992

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.808

PM7_LUMO_Energy_ev -0.989

PM7_COSMO_Area_square_ang 568.63

PM7_COSMO_Volue_cubic_ang 799.3

PM7_Electron_Affinity_ev 0.989

PM7_Ionization_Energy_ev 8.808

PM7_Energy_Gap_ev 7.819

PM7_Global_Hardness_ev 3.9095

PM7_Global_Softness_ev 0.2557871850620284

PM7_Chemical_Potential_ev -4.8985

PM7_Electronigativity_ev 4.8985

PM7_Back_Donation_Energy_ev -0.977375

PM7_Electrophilicity_ev 3.068845408620028

OPENEYE_Name [(2~{R},3~{R})-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2~{R},3~{R},4~{R})-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-4-yl]chroman-3-yl] 3,4,5-trihydroxybenzoate

SMILES c1cc(c(cc1C2C(Cc3c(c(c(cc3O)O)C4c5c(cc(cc5O)O)OC(C4O)c6cc(c(c(c6)O)O)O)O2)OC(=O)c7cc(c(c(c7)O)O)O)O)O

Canonical_SMILES Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc(c2c1O[C@@H]([C@@H](C2)OC(=O)c1cc(O)c(c(c1)O)O)c1ccc(c(c1)O)O)O)O)c1cc(O)c(c(c1)O)O

InChI 1/C37H30O17/c38-15-8-20(42)28-26(9-15)52-35(13-4-22(44)31(48)23(45)5-13)33(50)30(28)29-21(43)11-18(40)16-10-27(53-37(51)14-6-24(46)32(49)25(47)7-14)34(54-36(16)29)12-1-2-17(39)19(41)3-12/h1-9,11,27,30,33-35,38-50H,10H2

InChI_3D 1S/C37H30O17/c38-15-8-20(42)28-26(9-15)52-35(13-4-22(44)31(48)23(45)5-13)33(50)30(28)29-21(43)11-18(40)16-10-27(53-37(51)14-6-24(46)32(49)25(47)7-14)34(54-36(16)29)12-1-2-17(39)19(41)3-12/h1-9,11,27,30,33-35,38-50H,10H2/t27-,30-,33-,34-,35-/m1/s1

AuxInfo 1/0/N:1,2,5,6,7,3,4,9,8,32,10,12,13,11,25,14,19,26,22,27,28,23,24,20,21,17,36,15,16,33,30,29,37,34,35,18,31,47,41,48,44,49,50,45,46,42,43,52,51,53,38,39,54,40/E:(4,5)(6,7)(22,23)(24,25)(44,45)(46,47)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;;;d3s4;s1d5;d6s7;;;;d8s15;d14s16;s2;s3;d4;s5d19;s6;d7;s8d9;d10s14;s9d15;s10d16;d20s21;d23s24;s11;s14;s15s16;s12;s13;s32s34;s33s35;d31;s17s35;s18s34;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s37;s31s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s32;s32;s33;s34;s35;s36;s37;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;/rC:1.1793,-2.4107,0;.3155,-1.9068,0;-.5547,-6.5538,0;.3118,-8.0568,0;.3092,-3.912,0;3.179,2.7081,0;4.8077,2.1103,0;.868,1.5138,0;;5.3595,-2.4537,0;.3096,-7.0568,0;1.1806,-3.4108,0;3.8219,1.9422,0;4.0272,-3.5667,0;1.736,-.0012,0;3.7232,-1.8474,0;1.7374,1.0057,0;3.3811,-2.7945,0;-.5559,-2.408,0;-1.4256,-7.0558,0;-.559,-8.5589,0;-.5634,-3.4131,0;3.5253,3.6518,0;5.1541,3.054,0;0,1.0057,0;5.0119,-3.392,0;.868,-.4978,0;4.7152,-1.6815,0;-1.4321,-8.0609,0;4.5146,3.8295,0;1.1759,-6.5574,0;3.6834,-4.5073,0;2.6026,-.5032,0;2.0465,-3.9109,0;3.4774,1.0034,0;2.6926,-4.6833,0;3.4761,-.0036,0;2.0416,-7.0579,0;2.6052,1.5109,0;2.3911,-2.9625,0;-1.4196,-1.9041,0;-2.2898,-6.5527,0;-.5567,-9.5589,0;-1.4302,-3.9117,0;2.8823,4.4176,0;6.1398,3.2221,0;-.8675,1.5031,0;5.6529,-4.1595,0;.8671,-2.2478,0;5.0627,-.7438,0;-2.2985,-8.5604,0;4.8591,4.7683,0;5.2002,.2965,0;1.1765,-5.5574,0;1.6127,-2.1614,0;.317,-1.4068,0;-.5537,-6.0538,0;.7451,-8.3065,0;.3099,-4.412,0;2.6865,2.6219,0;5.1275,1.726,0;.8678,2.0138,0;-.4327,-.2506,0;5.8522,-2.369,0;3.6836,-5.0073,0;4.1757,-4.5944,0;2.2803,-.8855,0;1.7248,-4.2936,0;3.9696,.9156,0;2.8638,-5.1531,0;3.6456,-.474,0;-1.4173,-1.4041,0;-2.288,-6.0527,0;-.9891,-9.8099,0;-1.8628,-3.661,0;2.3899,4.3307,0;6.3135,3.691,0;-1.2998,1.2518,0;5.4808,-4.629,0;.4339,-2.4976,0;5.5556,-.6598,0;-2.7313,-8.3101,0;4.5388,5.1521,0;5.3722,.7659,0;

Duplicates ChEBI4807

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4807.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4807.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4807.sdf

Formula	C₃₇H₃₀O₁₇
MW	746.63
InChIKey	LQQNPVZIFKLQPE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	54
Number_Rings	7
Number_Bonds	90
Rotat_Bonds	19
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	17
HB_Donor	13
HB_Acceptor	14
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	13
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-2.11
logP	3.6821
PSA	307.75
MR	184.443
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-598.79363
PM7_Total_Energy_ev	-9968.46023
PM7_Electronic_Energy_ev	-116062.1079
PM7_Dipole_Debye	7.95992
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.808
PM7_LUMO_Energy_ev	-0.989
PM7_COSMO_Area_square_ang	568.63
PM7_COSMO_Volue_cubic_ang	799.3
PM7_Electron_Affinity_ev	0.989
PM7_Ionization_Energy_ev	8.808
PM7_Energy_Gap_ev	7.819
PM7_Global_Hardness_ev	3.9095
PM7_Global_Softness_ev	0.2557871850620284
PM7_Chemical_Potential_ev	-4.8985
PM7_Electronigativity_ev	4.8985
PM7_Back_Donation_Energy_ev	-0.977375
PM7_Electrophilicity_ev	3.068845408620028
OPENEYE_Name	[(2~{R},3~{R})-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2~{R},3~{R},4~{R})-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-4-yl]chroman-3-yl] 3,4,5-trihydroxybenzoate
SMILES	c1cc(c(cc1C2C(Cc3c(c(c(cc3O)O)C4c5c(cc(cc5O)O)OC(C4O)c6cc(c(c(c6)O)O)O)O2)OC(=O)c7cc(c(c(c7)O)O)O)O)O
Canonical_SMILES	Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc(c2c1O[C@@H]([C@@H](C2)OC(=O)c1cc(O)c(c(c1)O)O)c1ccc(c(c1)O)O)O)O)c1cc(O)c(c(c1)O)O
InChI	1/C37H30O17/c38-15-8-20(42)28-26(9-15)52-35(13-4-22(44)31(48)23(45)5-13)33(50)30(28)29-21(43)11-18(40)16-10-27(53-37(51)14-6-24(46)32(49)25(47)7-14)34(54-36(16)29)12-1-2-17(39)19(41)3-12/h1-9,11,27,30,33-35,38-50H,10H2
InChI_3D	1S/C37H30O17/c38-15-8-20(42)28-26(9-15)52-35(13-4-22(44)31(48)23(45)5-13)33(50)30(28)29-21(43)11-18(40)16-10-27(53-37(51)14-6-24(46)32(49)25(47)7-14)34(54-36(16)29)12-1-2-17(39)19(41)3-12/h1-9,11,27,30,33-35,38-50H,10H2/t27-,30-,33-,34-,35-/m1/s1
AuxInfo	1/0/N:1,2,5,6,7,3,4,9,8,32,10,12,13,11,25,14,19,26,22,27,28,23,24,20,21,17,36,15,16,33,30,29,37,34,35,18,31,47,41,48,44,49,50,45,46,42,43,52,51,53,38,39,54,40/E:(4,5)(6,7)(22,23)(24,25)(44,45)(46,47)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;;;d3s4;s1d5;d6s7;;;;d8s15;d14s16;s2;s3;d4;s5d19;s6;d7;s8d9;d10s14;s9d15;s10d16;d20s21;d23s24;s11;s14;s15s16;s12;s13;s32s34;s33s35;d31;s17s35;s18s34;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s37;s31s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s32;s32;s33;s34;s35;s36;s37;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;/rC:1.1793,-2.4107,0;.3155,-1.9068,0;-.5547,-6.5538,0;.3118,-8.0568,0;.3092,-3.912,0;3.179,2.7081,0;4.8077,2.1103,0;.868,1.5138,0;;5.3595,-2.4537,0;.3096,-7.0568,0;1.1806,-3.4108,0;3.8219,1.9422,0;4.0272,-3.5667,0;1.736,-.0012,0;3.7232,-1.8474,0;1.7374,1.0057,0;3.3811,-2.7945,0;-.5559,-2.408,0;-1.4256,-7.0558,0;-.559,-8.5589,0;-.5634,-3.4131,0;3.5253,3.6518,0;5.1541,3.054,0;0,1.0057,0;5.0119,-3.392,0;.868,-.4978,0;4.7152,-1.6815,0;-1.4321,-8.0609,0;4.5146,3.8295,0;1.1759,-6.5574,0;3.6834,-4.5073,0;2.6026,-.5032,0;2.0465,-3.9109,0;3.4774,1.0034,0;2.6926,-4.6833,0;3.4761,-.0036,0;2.0416,-7.0579,0;2.6052,1.5109,0;2.3911,-2.9625,0;-1.4196,-1.9041,0;-2.2898,-6.5527,0;-.5567,-9.5589,0;-1.4302,-3.9117,0;2.8823,4.4176,0;6.1398,3.2221,0;-.8675,1.5031,0;5.6529,-4.1595,0;.8671,-2.2478,0;5.0627,-.7438,0;-2.2985,-8.5604,0;4.8591,4.7683,0;5.2002,.2965,0;1.1765,-5.5574,0;1.6127,-2.1614,0;.317,-1.4068,0;-.5537,-6.0538,0;.7451,-8.3065,0;.3099,-4.412,0;2.6865,2.6219,0;5.1275,1.726,0;.8678,2.0138,0;-.4327,-.2506,0;5.8522,-2.369,0;3.6836,-5.0073,0;4.1757,-4.5944,0;2.2803,-.8855,0;1.7248,-4.2936,0;3.9696,.9156,0;2.8638,-5.1531,0;3.6456,-.474,0;-1.4173,-1.4041,0;-2.288,-6.0527,0;-.9891,-9.8099,0;-1.8628,-3.661,0;2.3899,4.3307,0;6.3135,3.691,0;-1.2998,1.2518,0;5.4808,-4.629,0;.4339,-2.4976,0;5.5556,-.6598,0;-2.7313,-8.3101,0;4.5388,5.1521,0;5.3722,.7659,0;
Duplicates	ChEBI4807
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4807.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4807.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4807.sdf