CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6664 (2973)

Formula C₂₉H₃₀O₁₇

MW 650.55

InChIKey JNAHTYWPEQLJRT-ZYMSVLFVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 46

Number_Rings 5

Number_Bonds 80

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 17

HB_Donor 8

HB_Acceptor 11

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -1.98

logP -1.4596

PSA 272.34

MR 148.88

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -640.78119

PM7_Total_Energy_ev -8986.07182

PM7_Electronic_Energy_ev -90033.30711

PM7_Dipole_Debye 1.13484

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.435

PM7_LUMO_Energy_ev -1.005

PM7_COSMO_Area_square_ang 550.48

PM7_COSMO_Volue_cubic_ang 697.9

PM7_Electron_Affinity_ev 1.005

PM7_Ionization_Energy_ev 9.435

PM7_Energy_Gap_ev 8.43

PM7_Global_Hardness_ev 4.215

PM7_Global_Softness_ev 0.2372479240806643

PM7_Chemical_Potential_ev -5.22

PM7_Electronigativity_ev 5.22

PM7_Back_Donation_Energy_ev -1.05375

PM7_Electrophilicity_ev 3.2323131672597865

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

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

Canonical_SMILES OC[C@@]1(O)CO[C@H]([C@@H]1O)O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)COC(=O)CC(=O)O)Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(cc1)O

InChI 1/C29H30O17/c30-10-29(40)11-42-28(26(29)39)46-25-24(38)23(37)19(9-41-21(36)8-20(34)35)45-27(25)43-14-5-15(32)22-16(33)7-17(44-18(22)6-14)12-1-3-13(31)4-2-12/h1-7,19,23-28,30-32,37-40H,8-11H2,(H,34,35)/f/h34H

InChI_3D 1S/C29H30O17/c30-10-29(40)11-42-28(26(29)39)46-25-24(38)23(37)19(9-41-21(36)8-20(34)35)45-27(25)43-14-5-15(32)22-16(33)7-17(44-18(22)6-14)12-1-3-13(31)4-2-12/h1-7,19,23-28,30-32,37-40H,8-11H2,(H,34,35)/t19-,23-,24+,25-,26+,27-,28+,29-/m1/s1

AuxInfo 1/1/N:1,2,3,4,6,5,13,27,28,29,18,7,10,11,12,15,14,9,23,16,17,8,20,19,21,22,24,25,26,43,36,37,30,31,38,32,40,39,41,42,45,34,44,33,35,46/E:(1,2)(3,4)(34,35)/F:1,2,3,4,6,5,13,27,28,29,18,7,10,11,12,15,14,9,23,16,17,8,20,19,21,22,24,25,26,43,36,37,30,38,31,32,40,39,41,42,45,34,44,33,35,46/E:(1,2)(3,4)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;;s7d13;s8s13;;;;;s19;s19;;s20;s21;s22;s18s22;s16s17;s23;s26;d15;d16;d17;s9s14;s18s25;s23s24;s10;s12;s16;s19;s20;s22;s26;s29;s11s24;s17s28;s21s25;s1;s2;s3;s4;s5;s6;s13;s18;s18;s19;s20;s21;s22;s23;s24;s25;s27;s27;s28;s28;s29;s29;s36;s37;s38;s39;s40;s41;s42;s43;/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;-2.9643,-5.5828,0;-2.9585,-3.5828,0;-4.0309,6.1801,0;-3.713,.2595,0;-3.0731,-.509,0;-3.3728,1.1999,0;-4.3671,4.5934,0;-2.083,-.3354,0;-2.3827,1.3736,0;-3.3729,4.6999,0;-4.7739,5.5085,0;-2.9614,-4.5828,0;-2.0881,-2.0854,0;-5.804,6.9232,0;2.5998,-1.5032,0;-2.0997,-6.0853,0;-3.823,-3.0803,0;2.6052,1.5109,0;-3.161,5.6776,0;-1.7328,.6068,0;6.9552,3.0005,0;.8675,-1.4978,0;-3.8318,-6.0803,0;-5.2285,1.1345,0;-4.5911,-1.3796,0;-6.0313,4.0521,0;-5.6399,5.0083,0;-6.3927,7.7316,0;-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;-4.0351,-.1229,0;-2.903,-.9792,0;-3.8653,1.2863,0;-4.2626,4.1044,0;-1.591,-.4246,0;-2.5542,1.8432,0;-2.8757,4.6467,0;-2.4614,-4.5843,0;-3.4614,-4.5814,0;-2.5881,-2.0839,0;-1.5881,-2.0868,0;-5.3998,7.2175,0;-6.2082,6.6289,0;6.9563,3.5005,0;1.3004,-1.748,0;-3.8332,-6.5803,0;-5.6615,.8845,0;-5.0234,-1.1284,0;-6.1351,3.563,0;-6.0729,5.2582,0;-6.1898,8.1886,0;

Duplicates ChEBI6664

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6664.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6664.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6664.sdf

Formula	C₂₉H₃₀O₁₇
MW	650.55
InChIKey	JNAHTYWPEQLJRT-ZYMSVLFVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	46
Number_Rings	5
Number_Bonds	80
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	17
HB_Donor	8
HB_Acceptor	11
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-1.98
logP	-1.4596
PSA	272.34
MR	148.88
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-640.78119
PM7_Total_Energy_ev	-8986.07182
PM7_Electronic_Energy_ev	-90033.30711
PM7_Dipole_Debye	1.13484
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.435
PM7_LUMO_Energy_ev	-1.005
PM7_COSMO_Area_square_ang	550.48
PM7_COSMO_Volue_cubic_ang	697.9
PM7_Electron_Affinity_ev	1.005
PM7_Ionization_Energy_ev	9.435
PM7_Energy_Gap_ev	8.43
PM7_Global_Hardness_ev	4.215
PM7_Global_Softness_ev	0.2372479240806643
PM7_Chemical_Potential_ev	-5.22
PM7_Electronigativity_ev	5.22
PM7_Back_Donation_Energy_ev	-1.05375
PM7_Electrophilicity_ev	3.2323131672597865
OPENEYE_Name	3-[[(2~{R},3~{S},4~{S},5~{R},6~{S})-5-[(2~{S},3~{R},4~{R})-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-7-yl]oxy-tetrahydropyran-2-yl]methoxy]-3-oxo-propanoic acid
SMILES	c1cc(ccc1c2cc(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)OC5C(C(CO5)(CO)O)O)O
Canonical_SMILES	OC[C@@]1(O)CO[C@H]([C@@H]1O)O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)COC(=O)CC(=O)O)Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(cc1)O
InChI	1/C29H30O17/c30-10-29(40)11-42-28(26(29)39)46-25-24(38)23(37)19(9-41-21(36)8-20(34)35)45-27(25)43-14-5-15(32)22-16(33)7-17(44-18(22)6-14)12-1-3-13(31)4-2-12/h1-7,19,23-28,30-32,37-40H,8-11H2,(H,34,35)/f/h34H
InChI_3D	1S/C29H30O17/c30-10-29(40)11-42-28(26(29)39)46-25-24(38)23(37)19(9-41-21(36)8-20(34)35)45-27(25)43-14-5-15(32)22-16(33)7-17(44-18(22)6-14)12-1-3-13(31)4-2-12/h1-7,19,23-28,30-32,37-40H,8-11H2,(H,34,35)/t19-,23-,24+,25-,26+,27-,28+,29-/m1/s1
AuxInfo	1/1/N:1,2,3,4,6,5,13,27,28,29,18,7,10,11,12,15,14,9,23,16,17,8,20,19,21,22,24,25,26,43,36,37,30,31,38,32,40,39,41,42,45,34,44,33,35,46/E:(1,2)(3,4)(34,35)/F:1,2,3,4,6,5,13,27,28,29,18,7,10,11,12,15,14,9,23,16,17,8,20,19,21,22,24,25,26,43,36,37,30,38,31,32,40,39,41,42,45,34,44,33,35,46/E:(1,2)(3,4)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;;s7d13;s8s13;;;;;s19;s19;;s20;s21;s22;s18s22;s16s17;s23;s26;d15;d16;d17;s9s14;s18s25;s23s24;s10;s12;s16;s19;s20;s22;s26;s29;s11s24;s17s28;s21s25;s1;s2;s3;s4;s5;s6;s13;s18;s18;s19;s20;s21;s22;s23;s24;s25;s27;s27;s28;s28;s29;s29;s36;s37;s38;s39;s40;s41;s42;s43;/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;-2.9643,-5.5828,0;-2.9585,-3.5828,0;-4.0309,6.1801,0;-3.713,.2595,0;-3.0731,-.509,0;-3.3728,1.1999,0;-4.3671,4.5934,0;-2.083,-.3354,0;-2.3827,1.3736,0;-3.3729,4.6999,0;-4.7739,5.5085,0;-2.9614,-4.5828,0;-2.0881,-2.0854,0;-5.804,6.9232,0;2.5998,-1.5032,0;-2.0997,-6.0853,0;-3.823,-3.0803,0;2.6052,1.5109,0;-3.161,5.6776,0;-1.7328,.6068,0;6.9552,3.0005,0;.8675,-1.4978,0;-3.8318,-6.0803,0;-5.2285,1.1345,0;-4.5911,-1.3796,0;-6.0313,4.0521,0;-5.6399,5.0083,0;-6.3927,7.7316,0;-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;-4.0351,-.1229,0;-2.903,-.9792,0;-3.8653,1.2863,0;-4.2626,4.1044,0;-1.591,-.4246,0;-2.5542,1.8432,0;-2.8757,4.6467,0;-2.4614,-4.5843,0;-3.4614,-4.5814,0;-2.5881,-2.0839,0;-1.5881,-2.0868,0;-5.3998,7.2175,0;-6.2082,6.6289,0;6.9563,3.5005,0;1.3004,-1.748,0;-3.8332,-6.5803,0;-5.6615,.8845,0;-5.0234,-1.1284,0;-6.1351,3.563,0;-6.0729,5.2582,0;-6.1898,8.1886,0;
Duplicates	ChEBI6664
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6664.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6664.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6664.sdf