CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192850_s0 (106363)

Formula C₃₆H₃₆O₁₇

MW 740.67

InChIKey UWRVNAYXPMAZQA-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 20

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 17

HB_Donor 8

HB_Acceptor 10

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP 0.16

logP 0.4933

PSA 264.5

MR 180.428

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -595.39392

PM7_Total_Energy_ev -9925.46333

PM7_Electronic_Energy_ev -109128.22154

PM7_Dipole_Debye 8.41893

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.234

PM7_LUMO_Energy_ev -0.924

PM7_COSMO_Area_square_ang 654.79

PM7_COSMO_Volue_cubic_ang 816.4

PM7_Electron_Affinity_ev 0.924

PM7_Ionization_Energy_ev 9.234

PM7_Energy_Gap_ev 8.31

PM7_Global_Hardness_ev 4.155

PM7_Global_Softness_ev 0.24067388688327315

PM7_Chemical_Potential_ev -5.079

PM7_Electronigativity_ev 5.079

PM7_Back_Donation_Energy_ev -1.03875

PM7_Electrophilicity_ev 3.1042407942238266

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

SMILES c1cc(ccc1c2c(c(=O)c3c(o2)cc(cc3O)OC)OC4C(C(C(C(O4)CO)O)O)OC5C(C(CO5)(COC(=O)C=Cc6ccc(cc6)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)OC)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@@]([C@@H]1O)(O)COC(=O)/C=C/c1ccc(cc1)O

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

InChI_3D 1S/C36H36O17/c1-47-21-12-22(40)26-23(13-21)50-30(18-5-9-20(39)10-6-18)31(28(26)43)52-34-32(29(44)27(42)24(14-37)51-34)53-35-33(45)36(46,16-49-35)15-48-25(41)11-4-17-2-7-19(38)8-3-17/h2-13,24,27,29,32-35,37-40,42,44-46H,14-16H2,1H3/b11-4+/t24-,27-,29+,32-,33-,34+,35+,36+/m1/s1

AuxInfo 1/0/N:34,3,4,22,1,2,7,8,5,6,23,10,9,35,36,25,13,11,16,15,17,18,14,30,24,12,27,20,26,19,21,28,29,31,32,33,49,43,42,44,38,46,37,45,47,48,50,52,40,39,41,51,53/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;;;s26;s26;;s27;s28;s29;s25s29;;s30;s33;d20;d24;s14s19;s25s32;s30s31;s15;s16;s18;s26;s27;s29;s33;s35;s17s34;s21s31;s24s36;s28s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s23;s25;s25;s26;s27;s28;s29;s30;s31;s32;s34;s34;s34;s35;s35;s36;s36;s42;s43;s44;s45;s46;s47;s48;s49;/rC:4.344,2.5014,0;5.208,.9968,0;16.2476,-.7069,0;16.065,-2.4323,0;5.2157,3.002,0;6.0797,1.4974,0;17.2472,-.8127,0;17.0646,-2.5381,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;15.6616,-1.5172,0;1.7374,1.0057,0;6.088,2.5025,0;17.6608,-1.7288,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;14.6671,-1.412,0;14.0788,-2.2206,0;13.0843,-2.1153,0;9.971,-1.6552,0;4.6855,-4.3418,0;3.7,-4.1722,0;5.3296,-3.5768,0;8.7653,-2.7401,0;3.355,-3.2281,0;4.9846,-2.6326,0;8.3602,-1.8259,0;9.7612,-2.6345,0;-1.732,1.0005,0;1.8423,-4.108,0;11.5015,-2.8187,0;2.5998,-1.5032,0;12.6782,-1.2015,0;2.6052,1.5109,0;9.1007,-1.1533,0;3.9956,-2.4535,0;6.9552,3.0005,0;18.6553,-1.834,0;.8675,-1.4978,0;6.2013,-5.2164,0;3.7056,-5.9222,0;9.1292,-4.4518,0;9.7613,-3.6345,0;.9779,-4.6108,0;-.8675,1.5031,0;4.9893,-.8827,0;12.496,-2.9239,0;6.8449,-2.7013,0;3.9112,2.7518,0;5.2061,.4968,0;16.0439,-.2503,0;15.7703,-2.8361,0;5.2154,3.502,0;6.5114,1.2451,0;17.5402,-.4075,0;17.2663,-2.9956,0;.8678,2.0138,0;-.4327,-.2506,0;14.4641,-.9551,0;14.2818,-2.6775,0;10.1744,-1.1984,0;10.4464,-1.8101,0;4.5156,-4.812,0;3.2078,-4.2602,0;5.6507,-3.96,0;8.2896,-2.8942,0;3.0316,-2.8468,0;5.4771,-2.5462,0;8.0654,-1.4221,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;2.0937,-4.5402,0;1.5909,-3.6758,0;11.5541,-2.3215,0;11.4489,-3.3159,0;6.9563,3.5005,0;18.9494,-1.4297,0;.4343,-1.7476,0;6.2015,-5.7164,0;3.2734,-6.1736,0;8.7576,-4.7864,0;10.1944,-3.8845,0;.9795,-5.1108,0;

Duplicates ChEBI192850_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192850_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192850_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192850_s0.sdf

Formula	C₃₆H₃₆O₁₇
MW	740.67
InChIKey	UWRVNAYXPMAZQA-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	20
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	17
HB_Donor	8
HB_Acceptor	10
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	0.16
logP	0.4933
PSA	264.5
MR	180.428
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-595.39392
PM7_Total_Energy_ev	-9925.46333
PM7_Electronic_Energy_ev	-109128.22154
PM7_Dipole_Debye	8.41893
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.234
PM7_LUMO_Energy_ev	-0.924
PM7_COSMO_Area_square_ang	654.79
PM7_COSMO_Volue_cubic_ang	816.4
PM7_Electron_Affinity_ev	0.924
PM7_Ionization_Energy_ev	9.234
PM7_Energy_Gap_ev	8.31
PM7_Global_Hardness_ev	4.155
PM7_Global_Softness_ev	0.24067388688327315
PM7_Chemical_Potential_ev	-5.079
PM7_Electronigativity_ev	5.079
PM7_Back_Donation_Energy_ev	-1.03875
PM7_Electrophilicity_ev	3.1042407942238266
OPENEYE_Name	[(3~{R},4~{S},5~{S})-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-chromen-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3-yl]oxy-3,4-dihydroxy-tetrahydrofuran-3-yl]methyl (~{E})-3-(4-hydroxyphenyl)prop-2-enoate
SMILES	c1cc(ccc1c2c(c(=O)c3c(o2)cc(cc3O)OC)OC4C(C(C(C(O4)CO)O)O)OC5C(C(CO5)(COC(=O)C=Cc6ccc(cc6)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)OC)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@@]([C@@H]1O)(O)COC(=O)/C=C/c1ccc(cc1)O
InChI	1/C36H36O17/c1-47-21-12-22(40)26-23(13-21)50-30(18-5-9-20(39)10-6-18)31(28(26)43)52-34-32(29(44)27(42)24(14-37)51-34)53-35-33(45)36(46,16-49-35)15-48-25(41)11-4-17-2-7-19(38)8-3-17/h2-13,24,27,29,32-35,37-40,42,44-46H,14-16H2,1H3
InChI_3D	1S/C36H36O17/c1-47-21-12-22(40)26-23(13-21)50-30(18-5-9-20(39)10-6-18)31(28(26)43)52-34-32(29(44)27(42)24(14-37)51-34)53-35-33(45)36(46,16-49-35)15-48-25(41)11-4-17-2-7-19(38)8-3-17/h2-13,24,27,29,32-35,37-40,42,44-46H,14-16H2,1H3/b11-4+/t24-,27-,29+,32-,33-,34+,35+,36+/m1/s1
AuxInfo	1/0/N:34,3,4,22,1,2,7,8,5,6,23,10,9,35,36,25,13,11,16,15,17,18,14,30,24,12,27,20,26,19,21,28,29,31,32,33,49,43,42,44,38,46,37,45,47,48,50,52,40,39,41,51,53/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;;;s26;s26;;s27;s28;s29;s25s29;;s30;s33;d20;d24;s14s19;s25s32;s30s31;s15;s16;s18;s26;s27;s29;s33;s35;s17s34;s21s31;s24s36;s28s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s23;s25;s25;s26;s27;s28;s29;s30;s31;s32;s34;s34;s34;s35;s35;s36;s36;s42;s43;s44;s45;s46;s47;s48;s49;/rC:4.344,2.5014,0;5.208,.9968,0;16.2476,-.7069,0;16.065,-2.4323,0;5.2157,3.002,0;6.0797,1.4974,0;17.2472,-.8127,0;17.0646,-2.5381,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;15.6616,-1.5172,0;1.7374,1.0057,0;6.088,2.5025,0;17.6608,-1.7288,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;14.6671,-1.412,0;14.0788,-2.2206,0;13.0843,-2.1153,0;9.971,-1.6552,0;4.6855,-4.3418,0;3.7,-4.1722,0;5.3296,-3.5768,0;8.7653,-2.7401,0;3.355,-3.2281,0;4.9846,-2.6326,0;8.3602,-1.8259,0;9.7612,-2.6345,0;-1.732,1.0005,0;1.8423,-4.108,0;11.5015,-2.8187,0;2.5998,-1.5032,0;12.6782,-1.2015,0;2.6052,1.5109,0;9.1007,-1.1533,0;3.9956,-2.4535,0;6.9552,3.0005,0;18.6553,-1.834,0;.8675,-1.4978,0;6.2013,-5.2164,0;3.7056,-5.9222,0;9.1292,-4.4518,0;9.7613,-3.6345,0;.9779,-4.6108,0;-.8675,1.5031,0;4.9893,-.8827,0;12.496,-2.9239,0;6.8449,-2.7013,0;3.9112,2.7518,0;5.2061,.4968,0;16.0439,-.2503,0;15.7703,-2.8361,0;5.2154,3.502,0;6.5114,1.2451,0;17.5402,-.4075,0;17.2663,-2.9956,0;.8678,2.0138,0;-.4327,-.2506,0;14.4641,-.9551,0;14.2818,-2.6775,0;10.1744,-1.1984,0;10.4464,-1.8101,0;4.5156,-4.812,0;3.2078,-4.2602,0;5.6507,-3.96,0;8.2896,-2.8942,0;3.0316,-2.8468,0;5.4771,-2.5462,0;8.0654,-1.4221,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;2.0937,-4.5402,0;1.5909,-3.6758,0;11.5541,-2.3215,0;11.4489,-3.3159,0;6.9563,3.5005,0;18.9494,-1.4297,0;.4343,-1.7476,0;6.2015,-5.7164,0;3.2734,-6.1736,0;8.7576,-4.7864,0;10.1944,-3.8845,0;.9795,-5.1108,0;
Duplicates	ChEBI192850_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192850_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192850_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192850_s0.sdf