CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190067_s0 (104166)

Formula C₃₃H₄₀O₁₈

MW 724.67

InChIKey CVXKGASPLHAFDX-CSKMVECVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 51

Number_Rings 4

Number_Bonds 94

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 18

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 18

Lipinski_Violations 2

XLogP3 0

XLogP 0.34

logP 0.857

PSA 248.57

MR 172.954

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -649.1109

PM7_Total_Energy_ev -9905.53037

PM7_Electronic_Energy_ev -109649.07723

PM7_Dipole_Debye 6.33339

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.706

PM7_LUMO_Energy_ev -1.023

PM7_COSMO_Area_square_ang 627.21

PM7_COSMO_Volue_cubic_ang 816.61

PM7_Electron_Affinity_ev 1.023

PM7_Ionization_Energy_ev 8.706

PM7_Energy_Gap_ev 7.683

PM7_Global_Hardness_ev 3.8415

PM7_Global_Softness_ev 0.2603149811271639

PM7_Chemical_Potential_ev -4.8645

PM7_Electronigativity_ev 4.8645

PM7_Back_Donation_Energy_ev -0.960375

PM7_Electrophilicity_ev 3.079963588442015

OPENEYE_Name (3~{S})-5-[(2~{R},3~{S},4~{R},5~{S},6~{S})-6-[2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxy-4-oxo-chromen-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-3-hydroxy-3-methyl-5-oxo-pentanoic acid

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)c(c(c(c3OC)OC)OC)OC)OC4C(C(C(C(O4)CO)OC(=O)CC(C)(CC(=O)O)O)O)O)OC)OC

Canonical_SMILES OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(OC)c(c(c3OC)OC)OC)c2ccc(c(c2)OC)OC)[C@H]([C@H]([C@@H]1OC(=O)C[C@](CC(=O)O)(O)C)O)O

InChI 1/C33H40O18/c1-33(41,11-18(35)36)12-19(37)49-25-17(13-34)48-32(23(40)22(25)39)51-28-21(38)20-26(44-4)29(45-5)31(47-7)30(46-6)27(20)50-24(28)14-8-9-15(42-2)16(10-14)43-3/h8-10,17,22-23,25,32,34,39-41H,11-13H2,1-7H3,(H,35,36)/f/h35H

InChI_3D 1S/C33H40O18/c1-33(41,11-18(35)36)12-19(37)49-25-17(13-34)48-32(23(40)22(25)39)51-28-21(38)20-26(44-4)29(45-5)31(47-7)30(46-6)27(20)50-24(28)14-8-9-15(42-2)16(10-14)43-3/h8-10,17,22-23,25,32,34,39-41H,11-13H2,1-7H3,(H,35,36)/t17-,22-,23+,25-,32+,33+/m1/s1

AuxInfo 1/1/N:23,24,25,26,28,27,29,1,2,3,30,31,32,4,7,8,21,16,17,5,14,18,20,13,19,9,6,15,11,10,12,22,33,42,35,39,36,34,40,41,43,44,45,46,48,47,49,38,51,37,50/E:(35,36)/F:23,24,25,26,28,27,29,1,2,3,30,31,32,4,7,8,21,16,17,5,14,18,20,13,19,9,6,15,11,10,12,22,33,42,39,35,36,34,40,41,43,44,45,46,48,47,49,38,51,37,50/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;s2;s3d7;s5;s6;d9;d10s11;s4;s5;d13s14;;;;s18;s18;s19;s20;;;;;;;;s16;s17;s21;s23s30s31;d14;d16;d17;s6s13;s21s22;s16;s18;s20;s32;s33;s7s24;s8s25;s9s26;s10s27;s11s28;s12s29;s15s22;s17s19;s1;s2;s3;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s39;s40;s41;s42;s43;/rC:5.2102,1.0006,0;6.0796,1.4948,0;4.3484,2.5066,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0834,2.5,0;5.2178,3.011,0;.868,-.4978,0;.868,1.5138,0;;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;6.4315,-9.3096,0;6.4657,-5.3097,0;4.626,-3.9666,0;5.6125,-3.8024,0;3.9861,-3.1982,0;5.9625,-2.8601,0;4.3361,-2.2559,0;5.4486,-7.3011,0;7.8154,2.4883,0;6.0895,4.5077,0;1.7329,-2.7483,0;.0014,3.0135,0;-.8639,-1.5013,0;-1.732,1.0005,0;6.44,-8.3096,0;6.4571,-6.3097,0;7.1015,-1.5314,0;6.4486,-7.3096,0;2.5998,-1.5032,0;7.2932,-9.8169,0;7.3359,-4.8171,0;2.6052,1.5109,0;5.3261,-2.0821,0;5.5612,-9.8021,0;3.1056,-4.8331,0;3.3397,-3.9612,0;7.7523,-.7722,0;7.4485,-7.3182,0;6.9528,2.9942,0;5.2216,4.011,0;.8671,-2.2478,0;.8676,2.5138,0;-.8653,-.5013,0;-.8675,1.5031,0;4.3408,-.5059,0;5.6039,-4.8023,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;4.7935,-4.4378,0;6.1042,-3.8929,0;3.5545,-2.9458,0;6.3934,-3.1138,0;3.8441,-2.1668,0;5.4529,-6.8011,0;5.4443,-7.8011,0;4.9486,-7.2968,0;7.5625,2.057,0;8.0683,2.9197,0;8.2467,2.2354,0;5.8411,4.9416,0;6.3379,4.0737,0;6.5235,4.7561,0;1.9831,-2.3154,0;2.1657,-2.9985,0;1.4826,-3.1811,0;-.2484,2.5804,0;-.4317,3.2633,0;.2513,3.4466,0;-.3639,-1.5005,0;-1.3639,-1.502,0;-.8631,-2.0012,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;6.94,-8.3139,0;5.94,-8.3053,0;5.9571,-6.3054,0;6.9571,-6.3139,0;6.7218,-1.206,0;7.4811,-1.8568,0;5.5569,-10.3021,0;3.1028,-5.3331,0;2.8477,-3.8721,0;7.5862,-.3006,0;7.6948,-7.7533,0;

Duplicates ChEBI190067_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190067_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190067_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190067_s0.sdf

Formula	C₃₃H₄₀O₁₈
MW	724.67
InChIKey	CVXKGASPLHAFDX-CSKMVECVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	51
Number_Rings	4
Number_Bonds	94
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	18
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	18
Lipinski_Violations	2
XLogP3	0
XLogP	0.34
logP	0.857
PSA	248.57
MR	172.954
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-649.1109
PM7_Total_Energy_ev	-9905.53037
PM7_Electronic_Energy_ev	-109649.07723
PM7_Dipole_Debye	6.33339
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.706
PM7_LUMO_Energy_ev	-1.023
PM7_COSMO_Area_square_ang	627.21
PM7_COSMO_Volue_cubic_ang	816.61
PM7_Electron_Affinity_ev	1.023
PM7_Ionization_Energy_ev	8.706
PM7_Energy_Gap_ev	7.683
PM7_Global_Hardness_ev	3.8415
PM7_Global_Softness_ev	0.2603149811271639
PM7_Chemical_Potential_ev	-4.8645
PM7_Electronigativity_ev	4.8645
PM7_Back_Donation_Energy_ev	-0.960375
PM7_Electrophilicity_ev	3.079963588442015
OPENEYE_Name	(3~{S})-5-[(2~{R},3~{S},4~{R},5~{S},6~{S})-6-[2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxy-4-oxo-chromen-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-3-hydroxy-3-methyl-5-oxo-pentanoic acid
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)c(c(c(c3OC)OC)OC)OC)OC4C(C(C(C(O4)CO)OC(=O)CC(C)(CC(=O)O)O)O)O)OC)OC
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(OC)c(c(c3OC)OC)OC)c2ccc(c(c2)OC)OC)[C@H]([C@H]([C@@H]1OC(=O)C[C@](CC(=O)O)(O)C)O)O
InChI	1/C33H40O18/c1-33(41,11-18(35)36)12-19(37)49-25-17(13-34)48-32(23(40)22(25)39)51-28-21(38)20-26(44-4)29(45-5)31(47-7)30(46-6)27(20)50-24(28)14-8-9-15(42-2)16(10-14)43-3/h8-10,17,22-23,25,32,34,39-41H,11-13H2,1-7H3,(H,35,36)/f/h35H
InChI_3D	1S/C33H40O18/c1-33(41,11-18(35)36)12-19(37)49-25-17(13-34)48-32(23(40)22(25)39)51-28-21(38)20-26(44-4)29(45-5)31(47-7)30(46-6)27(20)50-24(28)14-8-9-15(42-2)16(10-14)43-3/h8-10,17,22-23,25,32,34,39-41H,11-13H2,1-7H3,(H,35,36)/t17-,22-,23+,25-,32+,33+/m1/s1
AuxInfo	1/1/N:23,24,25,26,28,27,29,1,2,3,30,31,32,4,7,8,21,16,17,5,14,18,20,13,19,9,6,15,11,10,12,22,33,42,35,39,36,34,40,41,43,44,45,46,48,47,49,38,51,37,50/E:(35,36)/F:23,24,25,26,28,27,29,1,2,3,30,31,32,4,7,8,21,16,17,5,14,18,20,13,19,9,6,15,11,10,12,22,33,42,39,35,36,34,40,41,43,44,45,46,48,47,49,38,51,37,50/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;s2;s3d7;s5;s6;d9;d10s11;s4;s5;d13s14;;;;s18;s18;s19;s20;;;;;;;;s16;s17;s21;s23s30s31;d14;d16;d17;s6s13;s21s22;s16;s18;s20;s32;s33;s7s24;s8s25;s9s26;s10s27;s11s28;s12s29;s15s22;s17s19;s1;s2;s3;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s39;s40;s41;s42;s43;/rC:5.2102,1.0006,0;6.0796,1.4948,0;4.3484,2.5066,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0834,2.5,0;5.2178,3.011,0;.868,-.4978,0;.868,1.5138,0;;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;6.4315,-9.3096,0;6.4657,-5.3097,0;4.626,-3.9666,0;5.6125,-3.8024,0;3.9861,-3.1982,0;5.9625,-2.8601,0;4.3361,-2.2559,0;5.4486,-7.3011,0;7.8154,2.4883,0;6.0895,4.5077,0;1.7329,-2.7483,0;.0014,3.0135,0;-.8639,-1.5013,0;-1.732,1.0005,0;6.44,-8.3096,0;6.4571,-6.3097,0;7.1015,-1.5314,0;6.4486,-7.3096,0;2.5998,-1.5032,0;7.2932,-9.8169,0;7.3359,-4.8171,0;2.6052,1.5109,0;5.3261,-2.0821,0;5.5612,-9.8021,0;3.1056,-4.8331,0;3.3397,-3.9612,0;7.7523,-.7722,0;7.4485,-7.3182,0;6.9528,2.9942,0;5.2216,4.011,0;.8671,-2.2478,0;.8676,2.5138,0;-.8653,-.5013,0;-.8675,1.5031,0;4.3408,-.5059,0;5.6039,-4.8023,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;4.7935,-4.4378,0;6.1042,-3.8929,0;3.5545,-2.9458,0;6.3934,-3.1138,0;3.8441,-2.1668,0;5.4529,-6.8011,0;5.4443,-7.8011,0;4.9486,-7.2968,0;7.5625,2.057,0;8.0683,2.9197,0;8.2467,2.2354,0;5.8411,4.9416,0;6.3379,4.0737,0;6.5235,4.7561,0;1.9831,-2.3154,0;2.1657,-2.9985,0;1.4826,-3.1811,0;-.2484,2.5804,0;-.4317,3.2633,0;.2513,3.4466,0;-.3639,-1.5005,0;-1.3639,-1.502,0;-.8631,-2.0012,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;6.94,-8.3139,0;5.94,-8.3053,0;5.9571,-6.3054,0;6.9571,-6.3139,0;6.7218,-1.206,0;7.4811,-1.8568,0;5.5569,-10.3021,0;3.1028,-5.3331,0;2.8477,-3.8721,0;7.5862,-.3006,0;7.6948,-7.7533,0;
Duplicates	ChEBI190067_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190067_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190067_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190067_s0.sdf