CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191731_s0 (105491)

Formula C₃₆H₃₆O₁₇

MW 740.67

InChIKey GOLQQIJBGPATQF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 53

Number_Rings 6

Number_Bonds 94

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 17

HB_Donor 9

HB_Acceptor 11

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -0.24

logP 0.5772

PSA 275.5

MR 180.728

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -613.37137

PM7_Total_Energy_ev -9925.99178

PM7_Electronic_Energy_ev -115694.00432

PM7_Dipole_Debye 7.33094

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.279

PM7_LUMO_Energy_ev -0.95

PM7_COSMO_Area_square_ang 571.18

PM7_COSMO_Volue_cubic_ang 838.5

PM7_Electron_Affinity_ev 0.95

PM7_Ionization_Energy_ev 9.279

PM7_Energy_Gap_ev 8.329

PM7_Global_Hardness_ev 4.1645

PM7_Global_Softness_ev 0.24012486492976348

PM7_Chemical_Potential_ev -5.1145

PM7_Electronigativity_ev 5.1145

PM7_Back_Donation_Energy_ev -1.041125

PM7_Electrophilicity_ev 3.1406063452995556

OPENEYE_Name [(2~{S},3~{S},4~{S},5~{S},6~{R})-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-3-yl]oxy-4,5-dihydroxy-6-[[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3-yl] (~{E})-3-(4-hydroxyphenyl)prop-2-enoate

SMILES c1cc(ccc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)C)O)O)O)O)O)OC(=O)C=Cc6ccc(cc6)O)O

Canonical_SMILES O=C(O[C@@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1)O)/C=C/c1ccc(cc1)O

InChI 1/C36H36O17/c1-15-26(42)29(45)31(47)35(49-15)48-14-23-27(43)30(46)34(52-24(41)11-4-16-2-7-18(37)8-3-16)36(51-23)53-33-28(44)25-21(40)12-20(39)13-22(25)50-32(33)17-5-9-19(38)10-6-17/h2-13,15,23,26-27,29-31,34-40,42-43,45-47H,14H2,1H3

InChI_3D 1S/C36H36O17/c1-15-26(42)29(45)31(47)35(49-15)48-14-23-27(43)30(46)34(52-24(41)11-4-16-2-7-18(37)8-3-16)36(51-23)53-33-28(44)25-21(40)12-20(39)13-22(25)50-32(33)17-5-9-19(38)10-6-17/h2-13,15,23,26-27,29-31,34-40,42-43,45-47H,14H2,1H3/b11-4+/t15-,23+,26-,27+,29-,30-,31-,34-,35-,36-/m0/s1

AuxInfo 1/0/N:35,3,4,22,1,2,7,8,5,6,23,10,9,36,31,13,11,16,15,17,18,14,32,24,12,27,28,20,25,26,29,19,21,30,33,34,43,42,44,45,38,48,49,37,46,47,50,53,40,39,41,52,51/E:(2,3)(5,6)(7,8)(9,10)/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;;s3d4;d9s12;s5d6;s7d8;s9d10;s10d12;s11;s12;d19s20;s13;w22;s23;;;s25;s26;s25;s26;s27;s28;s29;s30;s31;s32;d20;d24;s14s19;s31s33;s32s34;s15;s16;s17;s18;s25;s26;s27;s28;s29;s21s34;s24s30;s33s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s23;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s35;s35;s36;s36;s42;s43;s44;s45;s46;s47;s48;s49;s50;/rC:4.344,2.5014,0;5.208,.9968,0;11.1737,-3.2026,0;10.3058,-1.7003,0;5.2157,3.002,0;6.0797,1.4974,0;12.0441,-2.6998,0;11.1762,-1.1975,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;10.309,-2.7003,0;1.7374,1.0057,0;6.088,2.5025,0;12.0498,-1.6946,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;9.4431,-3.2006,0;8.5769,-2.7008,0;7.7111,-3.2011,0;-1.2165,-6.2279,0;4.6855,-4.3418,0;-.5765,-6.9963,0;3.7,-4.1722,0;-.8766,-5.2874,0;5.3296,-3.5768,0;.4135,-6.8224,0;3.355,-3.2281,0;.1135,-5.1136,0;4.9846,-2.6326,0;2.1355,-7.1343,0;1.8423,-4.108,0;2.5998,-1.5032,0;7.7114,-4.2011,0;2.6052,1.5109,0;.7636,-5.8802,0;3.9956,-2.4535,0;6.9552,3.0005,0;12.9156,-1.1944,0;-.8675,1.5031,0;.8675,-1.4978,0;-2.7323,-5.3533,0;6.2013,-5.2164,0;-2.0944,-7.8673,0;3.7056,-5.9222,0;-.877,-3.5374,0;4.9893,-.8827,0;6.8449,-2.7013,0;.9779,-4.6108,0;3.9112,2.7518,0;5.2061,.4968,0;11.1732,-3.7026,0;9.8724,-1.4511,0;5.2154,3.502,0;6.5114,1.2451,0;12.4765,-2.9509,0;11.1746,-.6975,0;.8678,2.0138,0;-.4327,-.2506,0;9.4433,-3.7006,0;8.5768,-2.2008,0;-1.5386,-6.6104,0;4.5156,-4.812,0;-.4063,-7.4664,0;3.2078,-4.2602,0;-1.3691,-5.2012,0;5.6507,-3.96,0;.4122,-7.3224,0;3.0316,-2.8468,0;-.0581,-4.6439,0;5.4771,-2.5462,0;2.0464,-7.6263,0;2.2246,-6.6423,0;2.6275,-7.2234,0;1.5909,-3.6758,0;2.0937,-4.5402,0;6.9563,3.5005,0;13.3487,-1.4443,0;-1.2998,1.2518,0;.4343,-1.7476,0;-3.1653,-5.6034,0;6.2015,-5.7164,0;-2.0957,-8.3673,0;3.2734,-6.1736,0;-1.3101,-3.2875,0;

Duplicates ChEBI191731_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191731_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191731_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191731_s0.sdf

Formula	C₃₆H₃₆O₁₇
MW	740.67
InChIKey	GOLQQIJBGPATQF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	53
Number_Rings	6
Number_Bonds	94
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	17
HB_Donor	9
HB_Acceptor	11
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-0.24
logP	0.5772
PSA	275.5
MR	180.728
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-613.37137
PM7_Total_Energy_ev	-9925.99178
PM7_Electronic_Energy_ev	-115694.00432
PM7_Dipole_Debye	7.33094
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.279
PM7_LUMO_Energy_ev	-0.95
PM7_COSMO_Area_square_ang	571.18
PM7_COSMO_Volue_cubic_ang	838.5
PM7_Electron_Affinity_ev	0.95
PM7_Ionization_Energy_ev	9.279
PM7_Energy_Gap_ev	8.329
PM7_Global_Hardness_ev	4.1645
PM7_Global_Softness_ev	0.24012486492976348
PM7_Chemical_Potential_ev	-5.1145
PM7_Electronigativity_ev	5.1145
PM7_Back_Donation_Energy_ev	-1.041125
PM7_Electrophilicity_ev	3.1406063452995556
OPENEYE_Name	[(2~{S},3~{S},4~{S},5~{S},6~{R})-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-3-yl]oxy-4,5-dihydroxy-6-[[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3-yl] (~{E})-3-(4-hydroxyphenyl)prop-2-enoate
SMILES	c1cc(ccc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)C)O)O)O)O)O)OC(=O)C=Cc6ccc(cc6)O)O
Canonical_SMILES	O=C(O[C@@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1)O)/C=C/c1ccc(cc1)O
InChI	1/C36H36O17/c1-15-26(42)29(45)31(47)35(49-15)48-14-23-27(43)30(46)34(52-24(41)11-4-16-2-7-18(37)8-3-16)36(51-23)53-33-28(44)25-21(40)12-20(39)13-22(25)50-32(33)17-5-9-19(38)10-6-17/h2-13,15,23,26-27,29-31,34-40,42-43,45-47H,14H2,1H3
InChI_3D	1S/C36H36O17/c1-15-26(42)29(45)31(47)35(49-15)48-14-23-27(43)30(46)34(52-24(41)11-4-16-2-7-18(37)8-3-16)36(51-23)53-33-28(44)25-21(40)12-20(39)13-22(25)50-32(33)17-5-9-19(38)10-6-17/h2-13,15,23,26-27,29-31,34-40,42-43,45-47H,14H2,1H3/b11-4+/t15-,23+,26-,27+,29-,30-,31-,34-,35-,36-/m0/s1
AuxInfo	1/0/N:35,3,4,22,1,2,7,8,5,6,23,10,9,36,31,13,11,16,15,17,18,14,32,24,12,27,28,20,25,26,29,19,21,30,33,34,43,42,44,45,38,48,49,37,46,47,50,53,40,39,41,52,51/E:(2,3)(5,6)(7,8)(9,10)/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;;s3d4;d9s12;s5d6;s7d8;s9d10;s10d12;s11;s12;d19s20;s13;w22;s23;;;s25;s26;s25;s26;s27;s28;s29;s30;s31;s32;d20;d24;s14s19;s31s33;s32s34;s15;s16;s17;s18;s25;s26;s27;s28;s29;s21s34;s24s30;s33s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s23;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s35;s35;s36;s36;s42;s43;s44;s45;s46;s47;s48;s49;s50;/rC:4.344,2.5014,0;5.208,.9968,0;11.1737,-3.2026,0;10.3058,-1.7003,0;5.2157,3.002,0;6.0797,1.4974,0;12.0441,-2.6998,0;11.1762,-1.1975,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;10.309,-2.7003,0;1.7374,1.0057,0;6.088,2.5025,0;12.0498,-1.6946,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;9.4431,-3.2006,0;8.5769,-2.7008,0;7.7111,-3.2011,0;-1.2165,-6.2279,0;4.6855,-4.3418,0;-.5765,-6.9963,0;3.7,-4.1722,0;-.8766,-5.2874,0;5.3296,-3.5768,0;.4135,-6.8224,0;3.355,-3.2281,0;.1135,-5.1136,0;4.9846,-2.6326,0;2.1355,-7.1343,0;1.8423,-4.108,0;2.5998,-1.5032,0;7.7114,-4.2011,0;2.6052,1.5109,0;.7636,-5.8802,0;3.9956,-2.4535,0;6.9552,3.0005,0;12.9156,-1.1944,0;-.8675,1.5031,0;.8675,-1.4978,0;-2.7323,-5.3533,0;6.2013,-5.2164,0;-2.0944,-7.8673,0;3.7056,-5.9222,0;-.877,-3.5374,0;4.9893,-.8827,0;6.8449,-2.7013,0;.9779,-4.6108,0;3.9112,2.7518,0;5.2061,.4968,0;11.1732,-3.7026,0;9.8724,-1.4511,0;5.2154,3.502,0;6.5114,1.2451,0;12.4765,-2.9509,0;11.1746,-.6975,0;.8678,2.0138,0;-.4327,-.2506,0;9.4433,-3.7006,0;8.5768,-2.2008,0;-1.5386,-6.6104,0;4.5156,-4.812,0;-.4063,-7.4664,0;3.2078,-4.2602,0;-1.3691,-5.2012,0;5.6507,-3.96,0;.4122,-7.3224,0;3.0316,-2.8468,0;-.0581,-4.6439,0;5.4771,-2.5462,0;2.0464,-7.6263,0;2.2246,-6.6423,0;2.6275,-7.2234,0;1.5909,-3.6758,0;2.0937,-4.5402,0;6.9563,3.5005,0;13.3487,-1.4443,0;-1.2998,1.2518,0;.4343,-1.7476,0;-3.1653,-5.6034,0;6.2015,-5.7164,0;-2.0957,-8.3673,0;3.2734,-6.1736,0;-1.3101,-3.2875,0;
Duplicates	ChEBI191731_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191731_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191731_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191731_s0.sdf