CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185593_s0 (100209)

Formula C₃₇H₃₈O₁₃

MW 690.7

InChIKey GOZJOBZPZNCIQR-UXVJKGHBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 50

Number_Rings 6

Number_Bonds 93

Rotat_Bonds 15

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 13

HB_Donor 8

HB_Acceptor 10

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 1.53

logP 3.6807

PSA 223.67

MR 178.833

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -483.63837

PM7_Total_Energy_ev -8895.94408

PM7_Electronic_Energy_ev -107614.12525

PM7_Dipole_Debye 4.78182

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.904

PM7_LUMO_Energy_ev -0.389

PM7_COSMO_Area_square_ang 539.36

PM7_COSMO_Volue_cubic_ang 794.24

PM7_Electron_Affinity_ev 0.389

PM7_Ionization_Energy_ev 8.904

PM7_Energy_Gap_ev 8.515

PM7_Global_Hardness_ev 4.2575

PM7_Global_Softness_ev 0.2348796241926013

PM7_Chemical_Potential_ev -4.6465

PM7_Electronigativity_ev 4.6465

PM7_Back_Donation_Energy_ev -1.064375

PM7_Electrophilicity_ev 2.5355211098062242

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{R})-6-[2-[(1~{R},5~{S},6~{R})-5-(2,4-dihydroxyphenyl)-6-(5-hydroxy-2,2-dimethyl-chromene-6-carbonyl)-3-methyl-cyclohex-2-en-1-yl]-3-hydroxy-phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c1cc(c(c(c1)OC2C(C(C(C(O2)C(=O)O)O)O)O)C3C=C(CC(C3C(=O)c4ccc5c(c4O)C=CC(O5)(C)C)c6ccc(cc6O)O)C)O

Canonical_SMILES CC1=C[C@@H](c2c(O)cccc2O[C@H]2O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]2O)O)O)[C@@H]([C@H](C1)c1ccc(cc1O)O)C(=O)c1ccc2c(c1O)C=CC(O2)(C)C

InChI 1/C37H38O13/c1-16-13-21(18-8-7-17(38)15-24(18)40)27(30(42)20-9-10-25-19(29(20)41)11-12-37(2,3)50-25)22(14-16)28-23(39)5-4-6-26(28)48-36-33(45)31(43)32(44)34(49-36)35(46)47/h4-12,14-15,21-22,27,31-34,36,38-41,43-45H,13H2,1-3H3,(H,46,47)/f/h46H

InChI_3D 1S/C37H38O13/c1-16-13-21(18-8-7-17(38)15-24(18)40)27(30(42)20-9-10-25-19(29(20)41)11-12-37(2,3)50-25)22(14-16)28-23(39)5-4-6-26(28)48-36-33(45)31(43)32(44)34(49-36)35(46)47/h4-12,14-15,21-22,27,31-34,36,38-41,43-45H,13H2,1-3H3,(H,46,47)/t21-,22-,27-,31+,32-,33+,34-,36+/m1/s1

AuxInfo 1/1/N:35,36,37,1,5,6,7,3,2,4,19,20,25,21,8,22,14,11,9,10,27,26,15,17,13,16,28,12,18,23,31,30,32,29,24,33,34,42,43,44,45,38,48,47,49,39,46,50,41,40/E:(2,3)(46,47)/F:35,36,37,1,5,6,7,3,2,4,19,20,25,21,8,22,14,11,9,10,27,26,15,17,13,16,28,12,18,23,31,30,32,29,24,33,34,42,43,44,45,38,48,47,49,46,39,50,41,40/E:(2,3)/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d1;s1;d3;;;s2;s3;;s4d9;s7d8;s5d12;d6s12;s8d11;s9d10;s9;d19;;d21;s10;;s22;s12s21;s11s25;s23s26s27;s24;s29;s30;s31;s32;s20;s22;s34;s34;d23;d24;s13s34;s29s33;s14;s15;s17;s18;s24;s30;s31;s32;s16s33;s1;s2;s3;s4;s5;s6;s7;s8;s19;s20;s21;s25;s25;s26;s27;s28;s29;s30;s31;s32;s33;s35;s35;s35;s36;s36;s36;s37;s37;s37;s42;s43;s44;s45;s46;s47;s48;s49;/rC:-5.1049,.5486,0;0,1.0057,0;1.5852,-3.6163,0;.868,1.5138,0;-4.2367,1.0448,0;-5.1065,-.4566,0;2.2262,-4.384,0;.8975,-5.4998,0;1.736,-.0012,0;;.5954,-3.7913,0;-3.3715,-.4592,0;1.7374,1.0057,0;1.8873,-5.3248,0;-3.3699,.546,0;-4.2397,-.9656,0;.2465,-4.734,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;-2.5012,-2.1017,0;-2.1569,-3.0406,0;-.8653,-.5013,0;-7.9603,-1.234,0;-1.1727,-3.2177,0;-1.8547,-1.332,0;-.5261,-2.448,0;-.8639,-1.5013,0;-6.4409,-2.1023,0;-7.0852,-2.8739,0;-6.7382,-3.8118,0;-5.7534,-3.9859,0;-5.1091,-3.2143,0;3.4774,1.0034,0;-2.8001,-3.8063,0;4.0803,2.6463,0;5.2002,.6961,0;-1.732,-.0025,0;-7.9647,-.234,0;2.6052,1.5109,0;-5.4496,-2.2686,0;2.5316,-6.0896,0;-2.5039,1.0459,0;-.7383,-4.9081,0;.8675,-1.4978,0;-8.8241,-1.7378,0;-8.5969,-3.7555,0;-6.7356,-5.5618,0;-4.2366,-4.8587,0;-4.2424,-2.7156,0;-5.5372,.7999,0;-.4338,1.2544,0;1.7567,-3.1467,0;.8678,2.0138,0;-4.2359,1.5448,0;-5.5406,-.7047,0;2.7185,-4.2969,0;.7281,-5.9703,0;2.6012,-1.0032,0;3.9084,-.2548,0;-2.9937,-2.0154,0;-.74,-3.4683,0;-1.3448,-3.6871,0;-1.6852,-.8616,0;-.092,-2.1999,0;-.3712,-1.4157,0;-6.2729,-1.6314,0;-7.4079,-2.492,0;-7.2303,-3.9003,0;-5.9242,-4.4558,0;-4.7876,-3.5972,0;-2.4173,-4.1279,0;-3.183,-3.4847,0;-3.1217,-4.1892,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;2.3614,-6.5598,0;-2.5039,1.5459,0;-.909,-5.378,0;1.3004,-1.748,0;-9.2582,-1.4897,0;-9.031,-3.5074,0;-7.1682,-5.8124,0;-4.2358,-5.3587,0;

Duplicates ChEBI185593_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185593_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185593_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185593_s0.sdf

Formula	C₃₇H₃₈O₁₃
MW	690.7
InChIKey	GOZJOBZPZNCIQR-UXVJKGHBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	50
Number_Rings	6
Number_Bonds	93
Rotat_Bonds	15
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	13
HB_Donor	8
HB_Acceptor	10
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	1.53
logP	3.6807
PSA	223.67
MR	178.833
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-483.63837
PM7_Total_Energy_ev	-8895.94408
PM7_Electronic_Energy_ev	-107614.12525
PM7_Dipole_Debye	4.78182
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.904
PM7_LUMO_Energy_ev	-0.389
PM7_COSMO_Area_square_ang	539.36
PM7_COSMO_Volue_cubic_ang	794.24
PM7_Electron_Affinity_ev	0.389
PM7_Ionization_Energy_ev	8.904
PM7_Energy_Gap_ev	8.515
PM7_Global_Hardness_ev	4.2575
PM7_Global_Softness_ev	0.2348796241926013
PM7_Chemical_Potential_ev	-4.6465
PM7_Electronigativity_ev	4.6465
PM7_Back_Donation_Energy_ev	-1.064375
PM7_Electrophilicity_ev	2.5355211098062242
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-6-[2-[(1~{R},5~{S},6~{R})-5-(2,4-dihydroxyphenyl)-6-(5-hydroxy-2,2-dimethyl-chromene-6-carbonyl)-3-methyl-cyclohex-2-en-1-yl]-3-hydroxy-phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(c(c(c1)OC2C(C(C(C(O2)C(=O)O)O)O)O)C3C=C(CC(C3C(=O)c4ccc5c(c4O)C=CC(O5)(C)C)c6ccc(cc6O)O)C)O
Canonical_SMILES	CC1=C[C@@H](c2c(O)cccc2O[C@H]2O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]2O)O)O)[C@@H]([C@H](C1)c1ccc(cc1O)O)C(=O)c1ccc2c(c1O)C=CC(O2)(C)C
InChI	1/C37H38O13/c1-16-13-21(18-8-7-17(38)15-24(18)40)27(30(42)20-9-10-25-19(29(20)41)11-12-37(2,3)50-25)22(14-16)28-23(39)5-4-6-26(28)48-36-33(45)31(43)32(44)34(49-36)35(46)47/h4-12,14-15,21-22,27,31-34,36,38-41,43-45H,13H2,1-3H3,(H,46,47)/f/h46H
InChI_3D	1S/C37H38O13/c1-16-13-21(18-8-7-17(38)15-24(18)40)27(30(42)20-9-10-25-19(29(20)41)11-12-37(2,3)50-25)22(14-16)28-23(39)5-4-6-26(28)48-36-33(45)31(43)32(44)34(49-36)35(46)47/h4-12,14-15,21-22,27,31-34,36,38-41,43-45H,13H2,1-3H3,(H,46,47)/t21-,22-,27-,31+,32-,33+,34-,36+/m1/s1
AuxInfo	1/1/N:35,36,37,1,5,6,7,3,2,4,19,20,25,21,8,22,14,11,9,10,27,26,15,17,13,16,28,12,18,23,31,30,32,29,24,33,34,42,43,44,45,38,48,47,49,39,46,50,41,40/E:(2,3)(46,47)/F:35,36,37,1,5,6,7,3,2,4,19,20,25,21,8,22,14,11,9,10,27,26,15,17,13,16,28,12,18,23,31,30,32,29,24,33,34,42,43,44,45,38,48,47,49,46,39,50,41,40/E:(2,3)/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d1;s1;d3;;;s2;s3;;s4d9;s7d8;s5d12;d6s12;s8d11;s9d10;s9;d19;;d21;s10;;s22;s12s21;s11s25;s23s26s27;s24;s29;s30;s31;s32;s20;s22;s34;s34;d23;d24;s13s34;s29s33;s14;s15;s17;s18;s24;s30;s31;s32;s16s33;s1;s2;s3;s4;s5;s6;s7;s8;s19;s20;s21;s25;s25;s26;s27;s28;s29;s30;s31;s32;s33;s35;s35;s35;s36;s36;s36;s37;s37;s37;s42;s43;s44;s45;s46;s47;s48;s49;/rC:-5.1049,.5486,0;0,1.0057,0;1.5852,-3.6163,0;.868,1.5138,0;-4.2367,1.0448,0;-5.1065,-.4566,0;2.2262,-4.384,0;.8975,-5.4998,0;1.736,-.0012,0;;.5954,-3.7913,0;-3.3715,-.4592,0;1.7374,1.0057,0;1.8873,-5.3248,0;-3.3699,.546,0;-4.2397,-.9656,0;.2465,-4.734,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;-2.5012,-2.1017,0;-2.1569,-3.0406,0;-.8653,-.5013,0;-7.9603,-1.234,0;-1.1727,-3.2177,0;-1.8547,-1.332,0;-.5261,-2.448,0;-.8639,-1.5013,0;-6.4409,-2.1023,0;-7.0852,-2.8739,0;-6.7382,-3.8118,0;-5.7534,-3.9859,0;-5.1091,-3.2143,0;3.4774,1.0034,0;-2.8001,-3.8063,0;4.0803,2.6463,0;5.2002,.6961,0;-1.732,-.0025,0;-7.9647,-.234,0;2.6052,1.5109,0;-5.4496,-2.2686,0;2.5316,-6.0896,0;-2.5039,1.0459,0;-.7383,-4.9081,0;.8675,-1.4978,0;-8.8241,-1.7378,0;-8.5969,-3.7555,0;-6.7356,-5.5618,0;-4.2366,-4.8587,0;-4.2424,-2.7156,0;-5.5372,.7999,0;-.4338,1.2544,0;1.7567,-3.1467,0;.8678,2.0138,0;-4.2359,1.5448,0;-5.5406,-.7047,0;2.7185,-4.2969,0;.7281,-5.9703,0;2.6012,-1.0032,0;3.9084,-.2548,0;-2.9937,-2.0154,0;-.74,-3.4683,0;-1.3448,-3.6871,0;-1.6852,-.8616,0;-.092,-2.1999,0;-.3712,-1.4157,0;-6.2729,-1.6314,0;-7.4079,-2.492,0;-7.2303,-3.9003,0;-5.9242,-4.4558,0;-4.7876,-3.5972,0;-2.4173,-4.1279,0;-3.183,-3.4847,0;-3.1217,-4.1892,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;2.3614,-6.5598,0;-2.5039,1.5459,0;-.909,-5.378,0;1.3004,-1.748,0;-9.2582,-1.4897,0;-9.031,-3.5074,0;-7.1682,-5.8124,0;-4.2358,-5.3587,0;
Duplicates	ChEBI185593_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185593_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185593_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185593_s0.sdf