CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191790_s0 (105543)

Formula C₃₃H₄₀O₁₉

MW 740.67

InChIKey WQRYALSJYYLFRY-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 19

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 19

HB_Donor 11

HB_Acceptor 12

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -2.93

logP -2.5409

PSA 308.12

MR 170.577

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -745.15227

PM7_Total_Energy_ev -10202.56272

PM7_Electronic_Energy_ev -119889.528

PM7_Dipole_Debye 10.17831

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.929

PM7_LUMO_Energy_ev -0.645

PM7_COSMO_Area_square_ang 569.54

PM7_COSMO_Volue_cubic_ang 810.16

PM7_Electron_Affinity_ev 0.645

PM7_Ionization_Energy_ev 8.929

PM7_Energy_Gap_ev 8.284

PM7_Global_Hardness_ev 4.142

PM7_Global_Softness_ev 0.24142926122646063

PM7_Chemical_Potential_ev -4.787

PM7_Electronigativity_ev 4.787

PM7_Back_Donation_Energy_ev -1.0355

PM7_Electrophilicity_ev 2.766220304200869

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

SMILES c1cc(ccc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)C)O)O)OC6C(C(C(C(O6)C)O)O)O)O)O)O)O

Canonical_SMILES Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](C)[C@@H]([C@H]([C@H]2O[C@H]2O[C@@H](C)[C@@H]([C@@H]([C@@H]2O)O)O)O)O)[C@H]([C@H]([C@H]1O)O)O)O

InChI 1/C33H40O19/c1-10-19(37)23(41)26(44)31(47-10)52-30-25(43)20(38)11(2)48-33(30)46-9-17-21(39)24(42)27(45)32(50-17)51-29-22(40)18-15(36)7-14(35)8-16(18)49-28(29)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-27,30-39,41-45H,9H2,1-2H3

InChI_3D 1S/C33H40O19/c1-10-19(37)23(41)26(44)31(47-10)52-30-25(43)20(38)11(2)48-33(30)46-9-17-21(39)24(42)27(45)32(50-17)51-29-22(40)18-15(36)7-14(35)8-16(18)49-28(29)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-27,30-39,41-45H,9H2,1-2H3/t10-,11+,17+,19-,20-,21+,23-,24+,25+,26-,27+,30+,31+,32-,33+/m0/s1

AuxInfo 1/0/N:31,32,1,2,3,4,6,5,33,25,26,7,10,11,12,9,27,8,19,21,20,14,16,17,18,23,22,13,15,24,29,28,30,39,40,41,45,47,46,34,42,43,44,49,48,52,36,37,35,38,50,51/E:(3,4)(5,6)/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;s7;s8;d13s14;;;;s16;s17;s18;s17;s16;s18;s19;s21;s20;s22;s23;s24;s25;s26;s27;d14;s9s13;s25s29;s26s30;s27s28;s10;s11;s12;s16;s17;s18;s19;s20;s21;s22;s23;s15s28;s24s29;s30s33;s1;s2;s3;s4;s5;s6;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;/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;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;6.7373,-7.6096,0;5.2766,-3.5934,0;11.4673,-5.0035,0;7.3659,-8.3874,0;6.263,-3.4291,0;11.8238,-4.0691,0;4.6366,-2.8249,0;7.0911,-6.6743,0;10.4809,-5.1676,0;8.3584,-8.2282,0;11.1874,-3.2911,0;6.613,-2.4868,0;4.9866,-1.8826,0;8.0836,-6.5151,0;9.8444,-4.3896,0;10.0756,-8.5654,0;10.616,-1.637,0;8.121,-3.3748,0;2.5998,-1.5032,0;2.6052,1.5109,0;8.7223,-7.2912,0;10.1944,-3.4474,0;5.9766,-1.7088,0;6.9552,3.0005,0;-.8675,1.5031,0;.8675,-1.4978,0;5.8786,-7.0971,0;3.7561,-4.4598,0;11.4471,-6.7533,0;5.8353,-9.2359,0;6.248,-5.179,0;13.3266,-4.9659,0;3.7734,-2.3201,0;7.1056,-5.6744,0;4.9893,-.8827,0;8.9553,-6.0251,0;8.9827,-3.8822,0;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;6.4096,-7.9873,0;5.444,-4.0645,0;11.9585,-5.0969,0;7.5291,-8.86,0;6.7547,-3.5197,0;12.1503,-3.6905,0;4.3134,-3.2064,0;6.5999,-6.5808,0;10.6469,-5.6393,0;8.3497,-8.7281,0;11.624,-3.0474,0;6.9384,-2.1072,0;4.4946,-1.7935,0;7.9189,-6.043,0;9.519,-4.7692,0;9.9792,-9.0561,0;10.1719,-8.0748,0;10.5662,-8.6618,0;11.0885,-1.4737,0;10.1434,-1.8003,0;10.4527,-1.1644,0;7.8673,-3.8056,0;8.3747,-2.9439,0;6.9563,3.5005,0;-1.2998,1.2518,0;1.3004,-1.748,0;5.442,-7.3408,0;3.7533,-4.9598,0;11.8772,-7.0083,0;5.8266,-9.7358,0;5.8129,-5.4253,0;13.7631,-4.7222,0;3.339,-2.5676,0;7.5422,-5.4307,0;

Duplicates ChEBI191790_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191790_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191790_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191790_s0.sdf

Formula	C₃₃H₄₀O₁₉
MW	740.67
InChIKey	WQRYALSJYYLFRY-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	19
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	19
HB_Donor	11
HB_Acceptor	12
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-2.93
logP	-2.5409
PSA	308.12
MR	170.577
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-745.15227
PM7_Total_Energy_ev	-10202.56272
PM7_Electronic_Energy_ev	-119889.528
PM7_Dipole_Debye	10.17831
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.929
PM7_LUMO_Energy_ev	-0.645
PM7_COSMO_Area_square_ang	569.54
PM7_COSMO_Volue_cubic_ang	810.16
PM7_Electron_Affinity_ev	0.645
PM7_Ionization_Energy_ev	8.929
PM7_Energy_Gap_ev	8.284
PM7_Global_Hardness_ev	4.142
PM7_Global_Softness_ev	0.24142926122646063
PM7_Chemical_Potential_ev	-4.787
PM7_Electronigativity_ev	4.787
PM7_Back_Donation_Energy_ev	-1.0355
PM7_Electrophilicity_ev	2.766220304200869
OPENEYE_Name	3-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-[[(2~{R},3~{R},4~{R},5~{R},6~{R})-4,5-dihydroxy-6-methyl-3-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
SMILES	c1cc(ccc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)C)O)O)OC6C(C(C(C(O6)C)O)O)O)O)O)O)O
Canonical_SMILES	Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](C)[C@@H]([C@H]([C@H]2O[C@H]2O[C@@H](C)[C@@H]([C@@H]([C@@H]2O)O)O)O)O)[C@H]([C@H]([C@H]1O)O)O)O
InChI	1/C33H40O19/c1-10-19(37)23(41)26(44)31(47-10)52-30-25(43)20(38)11(2)48-33(30)46-9-17-21(39)24(42)27(45)32(50-17)51-29-22(40)18-15(36)7-14(35)8-16(18)49-28(29)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-27,30-39,41-45H,9H2,1-2H3
InChI_3D	1S/C33H40O19/c1-10-19(37)23(41)26(44)31(47-10)52-30-25(43)20(38)11(2)48-33(30)46-9-17-21(39)24(42)27(45)32(50-17)51-29-22(40)18-15(36)7-14(35)8-16(18)49-28(29)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-27,30-39,41-45H,9H2,1-2H3/t10-,11+,17+,19-,20-,21+,23-,24+,25+,26-,27+,30+,31+,32-,33+/m0/s1
AuxInfo	1/0/N:31,32,1,2,3,4,6,5,33,25,26,7,10,11,12,9,27,8,19,21,20,14,16,17,18,23,22,13,15,24,29,28,30,39,40,41,45,47,46,34,42,43,44,49,48,52,36,37,35,38,50,51/E:(3,4)(5,6)/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;s7;s8;d13s14;;;;s16;s17;s18;s17;s16;s18;s19;s21;s20;s22;s23;s24;s25;s26;s27;d14;s9s13;s25s29;s26s30;s27s28;s10;s11;s12;s16;s17;s18;s19;s20;s21;s22;s23;s15s28;s24s29;s30s33;s1;s2;s3;s4;s5;s6;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;/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;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;6.7373,-7.6096,0;5.2766,-3.5934,0;11.4673,-5.0035,0;7.3659,-8.3874,0;6.263,-3.4291,0;11.8238,-4.0691,0;4.6366,-2.8249,0;7.0911,-6.6743,0;10.4809,-5.1676,0;8.3584,-8.2282,0;11.1874,-3.2911,0;6.613,-2.4868,0;4.9866,-1.8826,0;8.0836,-6.5151,0;9.8444,-4.3896,0;10.0756,-8.5654,0;10.616,-1.637,0;8.121,-3.3748,0;2.5998,-1.5032,0;2.6052,1.5109,0;8.7223,-7.2912,0;10.1944,-3.4474,0;5.9766,-1.7088,0;6.9552,3.0005,0;-.8675,1.5031,0;.8675,-1.4978,0;5.8786,-7.0971,0;3.7561,-4.4598,0;11.4471,-6.7533,0;5.8353,-9.2359,0;6.248,-5.179,0;13.3266,-4.9659,0;3.7734,-2.3201,0;7.1056,-5.6744,0;4.9893,-.8827,0;8.9553,-6.0251,0;8.9827,-3.8822,0;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;6.4096,-7.9873,0;5.444,-4.0645,0;11.9585,-5.0969,0;7.5291,-8.86,0;6.7547,-3.5197,0;12.1503,-3.6905,0;4.3134,-3.2064,0;6.5999,-6.5808,0;10.6469,-5.6393,0;8.3497,-8.7281,0;11.624,-3.0474,0;6.9384,-2.1072,0;4.4946,-1.7935,0;7.9189,-6.043,0;9.519,-4.7692,0;9.9792,-9.0561,0;10.1719,-8.0748,0;10.5662,-8.6618,0;11.0885,-1.4737,0;10.1434,-1.8003,0;10.4527,-1.1644,0;7.8673,-3.8056,0;8.3747,-2.9439,0;6.9563,3.5005,0;-1.2998,1.2518,0;1.3004,-1.748,0;5.442,-7.3408,0;3.7533,-4.9598,0;11.8772,-7.0083,0;5.8266,-9.7358,0;5.8129,-5.4253,0;13.7631,-4.7222,0;3.339,-2.5676,0;7.5422,-5.4307,0;
Duplicates	ChEBI191790_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191790_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191790_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191790_s0.sdf