CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184500_s0 (99207)

Formula C₃₃H₄₂O₁₉

MW 742.68

InChIKey KQUWJUNIYQVHCG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 52

Number_Rings 6

Number_Bonds 99

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 16

ONatoms 19

HB_Donor 11

HB_Acceptor 12

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 15

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -3.13

logP -3.6921

PSA 304.21

MR 167.037

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -751.89218

PM7_Total_Energy_ev -10229.73781

PM7_Electronic_Energy_ev -116784.76947

PM7_Dipole_Debye 8.58224

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.36

PM7_LUMO_Energy_ev -0.834

PM7_COSMO_Area_square_ang 595.8

PM7_COSMO_Volue_cubic_ang 828.56

PM7_Electron_Affinity_ev 0.834

PM7_Ionization_Energy_ev 9.36

PM7_Energy_Gap_ev 8.526

PM7_Global_Hardness_ev 4.263

PM7_Global_Softness_ev 0.23457658925639222

PM7_Chemical_Potential_ev -5.097

PM7_Electronigativity_ev 5.097

PM7_Back_Donation_Energy_ev -1.06575

PM7_Electrophilicity_ev 3.0470805770584097

OPENEYE_Name (2~{R})-5-hydroxy-2-[4-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]-7-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chroman-4-one

SMILES c1cc(ccc1C2CC(=O)c3c(cc(cc3O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)C)O)O)O)O)O)O)O2)OC6C(C(C(C(O6)CO)O)O)O

Canonical_SMILES OC[C@@H]1O[C@H](Oc2ccc(cc2)[C@H]2CC(=O)c3c(O2)cc(cc3O)O[C@@H]2O[C@H](CO[C@H]3O[C@@H](C)[C@@H]([C@@H]([C@@H]3O)O)O)[C@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C33H42O19/c1-11-22(37)25(40)28(43)31(47-11)46-10-20-24(39)27(42)30(45)33(52-20)49-14-6-15(35)21-16(36)8-17(50-18(21)7-14)12-2-4-13(5-3-12)48-32-29(44)26(41)23(38)19(9-34)51-32/h2-7,11,17,19-20,22-35,37-45H,8-10H2,1H3

InChI_3D 1S/C33H42O19/c1-11-22(37)25(40)28(43)31(47-11)46-10-20-24(39)27(42)30(45)33(52-20)49-14-6-15(35)21-16(36)8-17(50-18(21)7-14)12-2-4-13(5-3-12)48-32-29(44)26(41)23(38)19(9-34)51-32/h2-7,11,17,19-20,22-35,37-45H,8-10H2,1H3/t11-,17+,19-,20+,22-,23-,24+,25-,26-,27-,28-,29-,30-,31-,32-,33+/m0/s1

AuxInfo 1/0/N:31,1,2,3,4,6,5,14,32,33,25,8,10,11,12,13,15,9,26,27,7,19,20,21,16,17,18,24,22,23,30,28,29,49,39,34,43,44,45,40,41,42,48,46,47,52,36,50,51,35,37,38/E:(2,3)(4,5)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7;s3d4;s5d6;s6d7;s7;s13;s8s14;;;;s16;s17;s18;s17;s18;s16;s19;s20;s21;s22;s23;s24;s25;s26;s27;d13;s9s15;s25s30;s26s28;s27s29;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s32;s10s28;s11s29;s30s33;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s31;s31;s32;s32;s33;s33;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;/rC:3.179,2.7081,0;4.8077,2.1103,0;3.5253,3.6518,0;5.1541,3.054,0;.868,1.5138,0;;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.5146,3.8295,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-5.77,-.3048,0;3.3489,7.0376,0;-1.1701,4.2122,0;-6.4144,.46,0;4.2129,7.5412,0;-2.1556,4.0423,0;3.3473,6.0375,0;-.5258,3.4474,0;-4.7845,-.1349,0;-6.0697,1.4043,0;5.084,7.0397,0;-2.5003,3.098,0;4.2184,5.536,0;-.8705,2.5031,0;-4.4399,.8093,0;-7.0547,1.5769,0;6.809,6.7447,0;-3.1468,2.3351,0;2.5998,-1.5032,0;2.6052,1.5109,0;-5.0807,1.5837,0;5.0912,6.0345,0;-1.8595,2.3236,0;.8675,-1.4978,0;-5.1746,-1.9504,0;1.6256,6.7332,0;.3454,5.0872,0;-7.5379,-.8817,0;3.0837,8.8781,0;-2.1506,5.7923,0;3.0055,5.0977,0;.3402,2.9474,0;-3.0617,-.4421,0;7.7947,6.5762,0;4.8591,4.7683,0;-.8675,1.5031,0;-3.7933,1.5722,0;2.6865,2.6219,0;5.1275,1.726,0;3.2038,4.0347,0;5.6469,3.138,0;.8678,2.0138,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-6.203,-.5548,0;3.1768,7.507,0;-1.3403,4.6823,0;-6.8474,.71,0;4.5334,7.9249,0;-2.6479,4.1301,0;2.8549,6.1247,0;-.2048,3.8307,0;-4.786,-.6349,0;-6.0712,1.9043,0;5.2535,7.51,0;-2.9326,3.3493,0;3.8967,5.1532,0;-.378,2.4168,0;-4.0076,.5581,0;-7.141,1.0844,0;-6.9683,2.0694,0;-7.5472,1.6632,0;6.8933,7.2376,0;6.7247,6.2519,0;-2.7654,2.0119,0;-3.5283,2.6584,0;1.3004,-1.748,0;-5.4968,-2.3328,0;1.3041,7.1161,0;.3454,5.5872,0;-8.0304,-.7954,0;3.2532,9.3485,0;-2.5829,6.0435,0;2.5131,5.0108,0;.7732,3.1974,0;-2.8916,-.9123,0;8.1141,6.9609,0;

Duplicates ChEBI184500_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184500_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184500_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184500_s0.sdf

Formula	C₃₃H₄₂O₁₉
MW	742.68
InChIKey	KQUWJUNIYQVHCG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	52
Number_Rings	6
Number_Bonds	99
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	16
ONatoms	19
HB_Donor	11
HB_Acceptor	12
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	15
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-3.13
logP	-3.6921
PSA	304.21
MR	167.037
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-751.89218
PM7_Total_Energy_ev	-10229.73781
PM7_Electronic_Energy_ev	-116784.76947
PM7_Dipole_Debye	8.58224
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.36
PM7_LUMO_Energy_ev	-0.834
PM7_COSMO_Area_square_ang	595.8
PM7_COSMO_Volue_cubic_ang	828.56
PM7_Electron_Affinity_ev	0.834
PM7_Ionization_Energy_ev	9.36
PM7_Energy_Gap_ev	8.526
PM7_Global_Hardness_ev	4.263
PM7_Global_Softness_ev	0.23457658925639222
PM7_Chemical_Potential_ev	-5.097
PM7_Electronigativity_ev	5.097
PM7_Back_Donation_Energy_ev	-1.06575
PM7_Electrophilicity_ev	3.0470805770584097
OPENEYE_Name	(2~{R})-5-hydroxy-2-[4-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]-7-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chroman-4-one
SMILES	c1cc(ccc1C2CC(=O)c3c(cc(cc3O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)C)O)O)O)O)O)O)O2)OC6C(C(C(C(O6)CO)O)O)O
Canonical_SMILES	OC[C@@H]1O[C@H](Oc2ccc(cc2)[C@H]2CC(=O)c3c(O2)cc(cc3O)O[C@@H]2O[C@H](CO[C@H]3O[C@@H](C)[C@@H]([C@@H]([C@@H]3O)O)O)[C@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C33H42O19/c1-11-22(37)25(40)28(43)31(47-11)46-10-20-24(39)27(42)30(45)33(52-20)49-14-6-15(35)21-16(36)8-17(50-18(21)7-14)12-2-4-13(5-3-12)48-32-29(44)26(41)23(38)19(9-34)51-32/h2-7,11,17,19-20,22-35,37-45H,8-10H2,1H3
InChI_3D	1S/C33H42O19/c1-11-22(37)25(40)28(43)31(47-11)46-10-20-24(39)27(42)30(45)33(52-20)49-14-6-15(35)21-16(36)8-17(50-18(21)7-14)12-2-4-13(5-3-12)48-32-29(44)26(41)23(38)19(9-34)51-32/h2-7,11,17,19-20,22-35,37-45H,8-10H2,1H3/t11-,17+,19-,20+,22-,23-,24+,25-,26-,27-,28-,29-,30-,31-,32-,33+/m0/s1
AuxInfo	1/0/N:31,1,2,3,4,6,5,14,32,33,25,8,10,11,12,13,15,9,26,27,7,19,20,21,16,17,18,24,22,23,30,28,29,49,39,34,43,44,45,40,41,42,48,46,47,52,36,50,51,35,37,38/E:(2,3)(4,5)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7;s3d4;s5d6;s6d7;s7;s13;s8s14;;;;s16;s17;s18;s17;s18;s16;s19;s20;s21;s22;s23;s24;s25;s26;s27;d13;s9s15;s25s30;s26s28;s27s29;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s32;s10s28;s11s29;s30s33;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s31;s31;s32;s32;s33;s33;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;/rC:3.179,2.7081,0;4.8077,2.1103,0;3.5253,3.6518,0;5.1541,3.054,0;.868,1.5138,0;;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.5146,3.8295,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-5.77,-.3048,0;3.3489,7.0376,0;-1.1701,4.2122,0;-6.4144,.46,0;4.2129,7.5412,0;-2.1556,4.0423,0;3.3473,6.0375,0;-.5258,3.4474,0;-4.7845,-.1349,0;-6.0697,1.4043,0;5.084,7.0397,0;-2.5003,3.098,0;4.2184,5.536,0;-.8705,2.5031,0;-4.4399,.8093,0;-7.0547,1.5769,0;6.809,6.7447,0;-3.1468,2.3351,0;2.5998,-1.5032,0;2.6052,1.5109,0;-5.0807,1.5837,0;5.0912,6.0345,0;-1.8595,2.3236,0;.8675,-1.4978,0;-5.1746,-1.9504,0;1.6256,6.7332,0;.3454,5.0872,0;-7.5379,-.8817,0;3.0837,8.8781,0;-2.1506,5.7923,0;3.0055,5.0977,0;.3402,2.9474,0;-3.0617,-.4421,0;7.7947,6.5762,0;4.8591,4.7683,0;-.8675,1.5031,0;-3.7933,1.5722,0;2.6865,2.6219,0;5.1275,1.726,0;3.2038,4.0347,0;5.6469,3.138,0;.8678,2.0138,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-6.203,-.5548,0;3.1768,7.507,0;-1.3403,4.6823,0;-6.8474,.71,0;4.5334,7.9249,0;-2.6479,4.1301,0;2.8549,6.1247,0;-.2048,3.8307,0;-4.786,-.6349,0;-6.0712,1.9043,0;5.2535,7.51,0;-2.9326,3.3493,0;3.8967,5.1532,0;-.378,2.4168,0;-4.0076,.5581,0;-7.141,1.0844,0;-6.9683,2.0694,0;-7.5472,1.6632,0;6.8933,7.2376,0;6.7247,6.2519,0;-2.7654,2.0119,0;-3.5283,2.6584,0;1.3004,-1.748,0;-5.4968,-2.3328,0;1.3041,7.1161,0;.3454,5.5872,0;-8.0304,-.7954,0;3.2532,9.3485,0;-2.5829,6.0435,0;2.5131,5.0108,0;.7732,3.1974,0;-2.8916,-.9123,0;8.1141,6.9609,0;
Duplicates	ChEBI184500_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184500_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184500_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184500_s0.sdf