CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182736_s0 (97725)

Formula C₃₃H₄₀O₁₉

MW 740.67

InChIKey SPWIYFDXMWFJMA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 92

Number_Heavy_Atoms 52

Number_Rings 6

Number_Bonds 97

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 19

HB_Donor 12

HB_Acceptor 13

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 15

Lipinski_HB_Donors 12

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -3.99

logP -3.5834

PSA 319.12

MR 169.952

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -727.13807

PM7_Total_Energy_ev -10202.12924

PM7_Electronic_Energy_ev -118871.75469

PM7_Dipole_Debye 10.42422

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.203

PM7_LUMO_Energy_ev -0.765

PM7_COSMO_Area_square_ang 596.71

PM7_COSMO_Volue_cubic_ang 807.3

PM7_Electron_Affinity_ev 0.765

PM7_Ionization_Energy_ev 9.203

PM7_Energy_Gap_ev 8.438

PM7_Global_Hardness_ev 4.219

PM7_Global_Softness_ev 0.23702299123014933

PM7_Chemical_Potential_ev -4.984

PM7_Electronigativity_ev 4.984

PM7_Back_Donation_Energy_ev -1.05475

PM7_Electrophilicity_ev 2.943855890021332

OPENEYE_Name 8-[(2~{S},3~{R},4~{R},5~{R},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]-7-hydroxy-2-(4-hydroxyphenyl)-5-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one

SMILES c1cc(ccc1c2cc(=O)c3c(o2)c(c(cc3OC4C(C(C(C(O4)CO)O)O)O)O)C5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)C)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O

InChI 1/C33H40O19/c1-10-21(39)24(42)27(45)32(47-10)52-31-26(44)23(41)17(8-34)49-30(31)20-14(38)7-16(50-33-28(46)25(43)22(40)18(9-35)51-33)19-13(37)6-15(48-29(19)20)11-2-4-12(36)5-3-11/h2-7,10,17-18,21-28,30-36,38-46H,8-9H2,1H3

InChI_3D 1S/C33H40O19/c1-10-21(39)24(42)27(45)32(47-10)52-31-26(44)23(41)17(8-34)49-30(31)20-14(38)7-16(50-33-28(46)25(43)22(40)18(9-35)51-33)19-13(37)6-15(48-29(19)20)11-2-4-12(36)5-3-11/h2-7,10,17-18,21-28,30-36,38-46H,8-9H2,1H3/t10-,17+,18-,21-,22-,23-,24-,25-,26+,27-,28-,30-,31+,32+,33-/m0/s1

AuxInfo 1/0/N:31,1,2,3,4,13,5,32,33,26,6,10,15,12,14,11,27,28,7,8,22,23,21,19,20,18,25,24,9,16,17,30,29,49,50,39,34,40,45,46,44,42,43,41,48,47,37,35,36,51,38,52/E:(2,3)(4,5)/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d7s8;s3d4;d5s7;s5d8;;s6d13;s7s13;s8;s16;s17;;;s18;s19;s20;s20;s19;s22;s21;s23;s24;s25;s26;s27;s28;d15;s9s14;s16s27;s26s30;s28s29;s10;s12;s18;s19;s20;s21;s22;s23;s24;s25;s32;s33;s11s29;s17s30;s1;s2;s3;s4;s5;s13;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;s50;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;;4.3446,1.5014,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;6.088,2.5025,0;.868,-.4978,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;.8674,3.2638,0;-.1221,3.087,0;-.7645,3.8534,0;-3.8364,.6005,0;3.7152,-4.2343,0;-.4274,4.7949,0;-3.1985,-.1697,0;3.0773,-5.0044,0;3.3727,-3.2948,0;-3.4937,1.54,0;-2.208,.0013,0;.5621,4.9717,0;2.0867,-4.8332,0;2.3822,-3.1236,0;-2.5032,1.711,0;-2.2176,-1.7486,0;2.0722,5.8562,0;.3656,-5.1498,0;2.5998,-1.5032,0;2.6052,1.5109,0;1.2145,4.2071,0;-1.8553,.9426,0;1.7342,-3.892,0;6.9552,3.0005,0;-.8675,1.5031,0;-2.2829,4.7234,0;-5.3496,1.4794,0;5.2286,-3.3556,0;-.4331,6.5449,0;-4.7188,-1.0364,0;4.5975,-5.8713,0;3.3703,-2.2948,0;-3.4892,3.29,0;2.9351,6.3616,0;-.6179,-5.3307,0;.8671,-2.2478,0;-1.6373,2.2114,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;-.4327,-.2506,0;3.9084,-.2548,0;1.3596,3.1762,0;.0495,2.6173,0;-1.0854,3.4699,0;-4.1595,.2189,0;4.0383,-4.6159,0;-.9201,4.8796,0;-3.0296,-.6403,0;2.9083,-5.475,0;3.865,-3.2072,0;-3.986,1.6276,0;-1.7162,-.0892,0;.3891,5.4408,0;2.0894,-5.3332,0;2.5525,-2.6535,0;-2.6734,2.1812,0;-2.7176,-1.7459,0;-1.7176,-1.7514,0;-2.2204,-2.2486,0;2.3249,5.4248,0;1.8195,6.2876,0;.456,-5.6415,0;.2752,-4.658,0;6.9563,3.5005,0;-.869,2.0031,0;-2.7151,4.472,0;-5.7833,1.2305,0;5.6622,-3.6045,0;-.867,6.7935,0;-4.7216,-1.5364,0;4.6001,-6.3713,0;3.8027,-2.0437,0;-3.9216,3.5411,0;3.3696,6.1143,0;-.7855,-5.8018,0;

Duplicates ChEBI182736_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182736_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182736_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182736_s0.sdf

Formula	C₃₃H₄₀O₁₉
MW	740.67
InChIKey	SPWIYFDXMWFJMA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	92
Number_Heavy_Atoms	52
Number_Rings	6
Number_Bonds	97
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	19
HB_Donor	12
HB_Acceptor	13
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	15
Lipinski_HB_Donors	12
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-3.99
logP	-3.5834
PSA	319.12
MR	169.952
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-727.13807
PM7_Total_Energy_ev	-10202.12924
PM7_Electronic_Energy_ev	-118871.75469
PM7_Dipole_Debye	10.42422
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.203
PM7_LUMO_Energy_ev	-0.765
PM7_COSMO_Area_square_ang	596.71
PM7_COSMO_Volue_cubic_ang	807.3
PM7_Electron_Affinity_ev	0.765
PM7_Ionization_Energy_ev	9.203
PM7_Energy_Gap_ev	8.438
PM7_Global_Hardness_ev	4.219
PM7_Global_Softness_ev	0.23702299123014933
PM7_Chemical_Potential_ev	-4.984
PM7_Electronigativity_ev	4.984
PM7_Back_Donation_Energy_ev	-1.05475
PM7_Electrophilicity_ev	2.943855890021332
OPENEYE_Name	8-[(2~{S},3~{R},4~{R},5~{R},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]-7-hydroxy-2-(4-hydroxyphenyl)-5-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one
SMILES	c1cc(ccc1c2cc(=O)c3c(o2)c(c(cc3OC4C(C(C(C(O4)CO)O)O)O)O)C5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)C)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O
InChI	1/C33H40O19/c1-10-21(39)24(42)27(45)32(47-10)52-31-26(44)23(41)17(8-34)49-30(31)20-14(38)7-16(50-33-28(46)25(43)22(40)18(9-35)51-33)19-13(37)6-15(48-29(19)20)11-2-4-12(36)5-3-11/h2-7,10,17-18,21-28,30-36,38-46H,8-9H2,1H3
InChI_3D	1S/C33H40O19/c1-10-21(39)24(42)27(45)32(47-10)52-31-26(44)23(41)17(8-34)49-30(31)20-14(38)7-16(50-33-28(46)25(43)22(40)18(9-35)51-33)19-13(37)6-15(48-29(19)20)11-2-4-12(36)5-3-11/h2-7,10,17-18,21-28,30-36,38-46H,8-9H2,1H3/t10-,17+,18-,21-,22-,23-,24-,25-,26+,27-,28-,30-,31+,32+,33-/m0/s1
AuxInfo	1/0/N:31,1,2,3,4,13,5,32,33,26,6,10,15,12,14,11,27,28,7,8,22,23,21,19,20,18,25,24,9,16,17,30,29,49,50,39,34,40,45,46,44,42,43,41,48,47,37,35,36,51,38,52/E:(2,3)(4,5)/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d7s8;s3d4;d5s7;s5d8;;s6d13;s7s13;s8;s16;s17;;;s18;s19;s20;s20;s19;s22;s21;s23;s24;s25;s26;s27;s28;d15;s9s14;s16s27;s26s30;s28s29;s10;s12;s18;s19;s20;s21;s22;s23;s24;s25;s32;s33;s11s29;s17s30;s1;s2;s3;s4;s5;s13;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;s50;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;;4.3446,1.5014,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;6.088,2.5025,0;.868,-.4978,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;.8674,3.2638,0;-.1221,3.087,0;-.7645,3.8534,0;-3.8364,.6005,0;3.7152,-4.2343,0;-.4274,4.7949,0;-3.1985,-.1697,0;3.0773,-5.0044,0;3.3727,-3.2948,0;-3.4937,1.54,0;-2.208,.0013,0;.5621,4.9717,0;2.0867,-4.8332,0;2.3822,-3.1236,0;-2.5032,1.711,0;-2.2176,-1.7486,0;2.0722,5.8562,0;.3656,-5.1498,0;2.5998,-1.5032,0;2.6052,1.5109,0;1.2145,4.2071,0;-1.8553,.9426,0;1.7342,-3.892,0;6.9552,3.0005,0;-.8675,1.5031,0;-2.2829,4.7234,0;-5.3496,1.4794,0;5.2286,-3.3556,0;-.4331,6.5449,0;-4.7188,-1.0364,0;4.5975,-5.8713,0;3.3703,-2.2948,0;-3.4892,3.29,0;2.9351,6.3616,0;-.6179,-5.3307,0;.8671,-2.2478,0;-1.6373,2.2114,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;-.4327,-.2506,0;3.9084,-.2548,0;1.3596,3.1762,0;.0495,2.6173,0;-1.0854,3.4699,0;-4.1595,.2189,0;4.0383,-4.6159,0;-.9201,4.8796,0;-3.0296,-.6403,0;2.9083,-5.475,0;3.865,-3.2072,0;-3.986,1.6276,0;-1.7162,-.0892,0;.3891,5.4408,0;2.0894,-5.3332,0;2.5525,-2.6535,0;-2.6734,2.1812,0;-2.7176,-1.7459,0;-1.7176,-1.7514,0;-2.2204,-2.2486,0;2.3249,5.4248,0;1.8195,6.2876,0;.456,-5.6415,0;.2752,-4.658,0;6.9563,3.5005,0;-.869,2.0031,0;-2.7151,4.472,0;-5.7833,1.2305,0;5.6622,-3.6045,0;-.867,6.7935,0;-4.7216,-1.5364,0;4.6001,-6.3713,0;3.8027,-2.0437,0;-3.9216,3.5411,0;3.3696,6.1143,0;-.7855,-5.8018,0;
Duplicates	ChEBI182736_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182736_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182736_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182736_s0.sdf