CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184974_s0 (99660)

Formula C₃₄H₃₈O₂₁

MW 782.66

InChIKey VWETXIWJDZXCEP-QZXCXCNPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 93

Number_Heavy_Atoms 55

Number_Rings 6

Number_Bonds 98

Rotat_Bonds 22

Unbranched_Chain 2

Chiral_Centers 13

ONatoms 21

HB_Donor 10

HB_Acceptor 13

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 15

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 21

Lipinski_Violations 3

XLogP3 0

XLogP -2.34

logP -3.349

PSA 331.26

MR 175.033

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -803.09945

PM7_Total_Energy_ev -10889.03056

PM7_Electronic_Energy_ev -119397.43712

PM7_Dipole_Debye 2.95046

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.444

PM7_LUMO_Energy_ev -1.194

PM7_COSMO_Area_square_ang 643.31

PM7_COSMO_Volue_cubic_ang 845.78

PM7_Electron_Affinity_ev 1.194

PM7_Ionization_Energy_ev 9.444

PM7_Energy_Gap_ev 8.25

PM7_Global_Hardness_ev 4.125

PM7_Global_Softness_ev 0.24242424242424243

PM7_Chemical_Potential_ev -5.319

PM7_Electronigativity_ev 5.319

PM7_Back_Donation_Energy_ev -1.03125

PM7_Electrophilicity_ev 3.429304363636364

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{R})-6-[4-[7-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(acetoxymethyl)-3-[(2~{R},3~{S},4~{S})-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-5-hydroxy-4-oxo-chromen-2-yl]phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c1cc(ccc1c2cc(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)COC(=O)C)O)O)OC5C(C(CO5)(CO)O)O)OC6C(C(C(C(O6)C(=O)O)O)O)O

Canonical_SMILES OC[C@]1(O)CO[C@@H]([C@H]1O)O[C@H]1[C@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O[C@H]2O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]2O)O)O)O[C@@H]([C@@H]([C@@H]1O)O)COC(=O)C

InChI 1/C34H38O21/c1-12(36)48-9-20-22(39)24(41)28(55-33-29(44)34(47,10-35)11-49-33)32(53-20)51-15-6-16(37)21-17(38)8-18(52-19(21)7-15)13-2-4-14(5-3-13)50-31-26(43)23(40)25(42)27(54-31)30(45)46/h2-8,20,22-29,31-33,35,37,39-44,47H,9-11H2,1H3,(H,45,46)/f/h45H

InChI_3D 1S/C34H38O21/c1-12(36)48-9-20-22(39)24(41)28(55-33-29(44)34(47,10-35)11-49-33)32(53-20)51-15-6-16(37)21-17(38)8-18(52-19(21)7-15)13-2-4-14(5-3-13)50-31-26(43)23(40)25(42)27(54-31)30(45)46/h2-8,20,22-29,31-33,35,37,39-44,47H,9-11H2,1H3,(H,45,46)/t20-,22+,23+,24+,25-,26+,27-,28-,29-,31+,32-,33-,34+/m1/s1

AuxInfo 1/1/N:32,1,2,3,4,6,5,13,33,34,18,17,7,10,11,12,15,14,9,27,8,23,21,22,20,24,19,25,26,16,28,29,30,31,51,37,42,35,47,45,46,44,48,49,36,43,50,54,39,52,53,38,41,40,55/E:(2,3)(4,5)(45,46)/F:32,1,2,3,4,6,5,13,33,34,18,17,7,10,11,12,15,14,9,27,8,23,21,22,20,24,19,25,26,16,28,29,30,31,51,37,42,35,47,45,46,44,48,49,43,36,50,54,39,52,53,38,41,40,55/E:(2,3)(4,5)/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;;s7d13;s8s13;;;;s16;s19;s20;;s22;s21;s22;;s23;s24;s25;s26;s18s26;s17;s27;s31;d15;d16;d17;s9s14;s18s30;s19s28;s27s29;s12;s16;s20;s21;s22;s23;s24;s26;s31;s34;s10s28;s11s29;s17s33;s25s30;s1;s2;s3;s4;s5;s6;s13;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s32;s32;s32;s33;s33;s34;s34;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;9.2339,3.834,0;-1.2264,-3.5879,0;-4.0309,6.1801,0;8.5869,4.5965,0;8.2416,5.5405,0;7.256,5.7097,0;-3.713,.2595,0;-3.0731,-.509,0;6.6122,4.9445,0;-3.3728,1.1999,0;-4.3671,4.5934,0;-2.083,-.3354,0;6.9575,4.0005,0;-2.3827,1.3736,0;-3.3729,4.6999,0;-4.7739,5.5085,0;-1.2293,-4.5879,0;-2.0881,-2.0854,0;-5.804,6.9232,0;2.5998,-1.5032,0;8.8971,2.8924,0;-.359,-3.0904,0;2.6052,1.5109,0;-3.161,5.6776,0;7.9466,3.8217,0;-1.7328,.6068,0;.8675,-1.4978,0;10.2178,4.0131,0;8.2354,7.2905,0;5.7399,6.5838,0;-5.2285,1.1345,0;-4.5911,-1.3796,0;5.7465,4.444,0;-6.0313,4.0521,0;-5.6399,5.0083,0;-6.3927,7.7316,0;6.9552,3.0005,0;-1.5182,1.8762,0;-2.091,-3.0853,0;-3.3728,2.9499,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;-3.7372,6.5847,0;-4.4028,6.5142,0;9.019,4.848,0;8.7338,5.6286,0;7.4258,6.18,0;-4.0351,-.1229,0;-2.903,-.9792,0;6.2909,5.3276,0;-3.8653,1.2863,0;-4.2626,4.1044,0;-1.591,-.4246,0;6.4651,3.9138,0;-2.5542,1.8432,0;-2.8757,4.6467,0;-1.7293,-4.5864,0;-.7293,-4.5893,0;-1.2308,-5.0879,0;-2.5881,-2.0839,0;-1.5881,-2.0868,0;-5.3998,7.2175,0;-6.2082,6.6289,0;1.3004,-1.748,0;10.5413,3.6319,0;8.6676,7.542,0;5.7396,7.0838,0;-5.6615,.8845,0;-4.5926,-1.8796,0;5.3133,4.6937,0;-6.1351,3.563,0;-6.0729,5.2582,0;-6.1898,8.1886,0;

Duplicates ChEBI184974_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184974_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184974_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184974_s0.sdf

Formula	C₃₄H₃₈O₂₁
MW	782.66
InChIKey	VWETXIWJDZXCEP-QZXCXCNPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	93
Number_Heavy_Atoms	55
Number_Rings	6
Number_Bonds	98
Rotat_Bonds	22
Unbranched_Chain	2
Chiral_Centers	13
ONatoms	21
HB_Donor	10
HB_Acceptor	13
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	15
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	21
Lipinski_Violations	3
XLogP3	0
XLogP	-2.34
logP	-3.349
PSA	331.26
MR	175.033
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-803.09945
PM7_Total_Energy_ev	-10889.03056
PM7_Electronic_Energy_ev	-119397.43712
PM7_Dipole_Debye	2.95046
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.444
PM7_LUMO_Energy_ev	-1.194
PM7_COSMO_Area_square_ang	643.31
PM7_COSMO_Volue_cubic_ang	845.78
PM7_Electron_Affinity_ev	1.194
PM7_Ionization_Energy_ev	9.444
PM7_Energy_Gap_ev	8.25
PM7_Global_Hardness_ev	4.125
PM7_Global_Softness_ev	0.24242424242424243
PM7_Chemical_Potential_ev	-5.319
PM7_Electronigativity_ev	5.319
PM7_Back_Donation_Energy_ev	-1.03125
PM7_Electrophilicity_ev	3.429304363636364
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-6-[4-[7-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(acetoxymethyl)-3-[(2~{R},3~{S},4~{S})-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-5-hydroxy-4-oxo-chromen-2-yl]phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(ccc1c2cc(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)COC(=O)C)O)O)OC5C(C(CO5)(CO)O)O)OC6C(C(C(C(O6)C(=O)O)O)O)O
Canonical_SMILES	OC[C@]1(O)CO[C@@H]([C@H]1O)O[C@H]1[C@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O[C@H]2O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]2O)O)O)O[C@@H]([C@@H]([C@@H]1O)O)COC(=O)C
InChI	1/C34H38O21/c1-12(36)48-9-20-22(39)24(41)28(55-33-29(44)34(47,10-35)11-49-33)32(53-20)51-15-6-16(37)21-17(38)8-18(52-19(21)7-15)13-2-4-14(5-3-13)50-31-26(43)23(40)25(42)27(54-31)30(45)46/h2-8,20,22-29,31-33,35,37,39-44,47H,9-11H2,1H3,(H,45,46)/f/h45H
InChI_3D	1S/C34H38O21/c1-12(36)48-9-20-22(39)24(41)28(55-33-29(44)34(47,10-35)11-49-33)32(53-20)51-15-6-16(37)21-17(38)8-18(52-19(21)7-15)13-2-4-14(5-3-13)50-31-26(43)23(40)25(42)27(54-31)30(45)46/h2-8,20,22-29,31-33,35,37,39-44,47H,9-11H2,1H3,(H,45,46)/t20-,22+,23+,24+,25-,26+,27-,28-,29-,31+,32-,33-,34+/m1/s1
AuxInfo	1/1/N:32,1,2,3,4,6,5,13,33,34,18,17,7,10,11,12,15,14,9,27,8,23,21,22,20,24,19,25,26,16,28,29,30,31,51,37,42,35,47,45,46,44,48,49,36,43,50,54,39,52,53,38,41,40,55/E:(2,3)(4,5)(45,46)/F:32,1,2,3,4,6,5,13,33,34,18,17,7,10,11,12,15,14,9,27,8,23,21,22,20,24,19,25,26,16,28,29,30,31,51,37,42,35,47,45,46,44,48,49,43,36,50,54,39,52,53,38,41,40,55/E:(2,3)(4,5)/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;;s7d13;s8s13;;;;s16;s19;s20;;s22;s21;s22;;s23;s24;s25;s26;s18s26;s17;s27;s31;d15;d16;d17;s9s14;s18s30;s19s28;s27s29;s12;s16;s20;s21;s22;s23;s24;s26;s31;s34;s10s28;s11s29;s17s33;s25s30;s1;s2;s3;s4;s5;s6;s13;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s32;s32;s32;s33;s33;s34;s34;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;9.2339,3.834,0;-1.2264,-3.5879,0;-4.0309,6.1801,0;8.5869,4.5965,0;8.2416,5.5405,0;7.256,5.7097,0;-3.713,.2595,0;-3.0731,-.509,0;6.6122,4.9445,0;-3.3728,1.1999,0;-4.3671,4.5934,0;-2.083,-.3354,0;6.9575,4.0005,0;-2.3827,1.3736,0;-3.3729,4.6999,0;-4.7739,5.5085,0;-1.2293,-4.5879,0;-2.0881,-2.0854,0;-5.804,6.9232,0;2.5998,-1.5032,0;8.8971,2.8924,0;-.359,-3.0904,0;2.6052,1.5109,0;-3.161,5.6776,0;7.9466,3.8217,0;-1.7328,.6068,0;.8675,-1.4978,0;10.2178,4.0131,0;8.2354,7.2905,0;5.7399,6.5838,0;-5.2285,1.1345,0;-4.5911,-1.3796,0;5.7465,4.444,0;-6.0313,4.0521,0;-5.6399,5.0083,0;-6.3927,7.7316,0;6.9552,3.0005,0;-1.5182,1.8762,0;-2.091,-3.0853,0;-3.3728,2.9499,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;-3.7372,6.5847,0;-4.4028,6.5142,0;9.019,4.848,0;8.7338,5.6286,0;7.4258,6.18,0;-4.0351,-.1229,0;-2.903,-.9792,0;6.2909,5.3276,0;-3.8653,1.2863,0;-4.2626,4.1044,0;-1.591,-.4246,0;6.4651,3.9138,0;-2.5542,1.8432,0;-2.8757,4.6467,0;-1.7293,-4.5864,0;-.7293,-4.5893,0;-1.2308,-5.0879,0;-2.5881,-2.0839,0;-1.5881,-2.0868,0;-5.3998,7.2175,0;-6.2082,6.6289,0;1.3004,-1.748,0;10.5413,3.6319,0;8.6676,7.542,0;5.7396,7.0838,0;-5.6615,.8845,0;-4.5926,-1.8796,0;5.3133,4.6937,0;-6.1351,3.563,0;-6.0729,5.2582,0;-6.1898,8.1886,0;
Duplicates	ChEBI184974_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184974_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184974_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184974_s0.sdf