CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191659 (105433)

Formula C₄₄H₅₀O₂₅

MW 978.86

InChIKey ISCKCKJULNOYCD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 119

Number_Heavy_Atoms 69

Number_Rings 7

Number_Bonds 125

Rotat_Bonds 28

Unbranched_Chain 2

Chiral_Centers 14

ONatoms 25

HB_Donor 12

HB_Acceptor 14

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 15

Lipinski_HB_Donors 12

Lipinski_HB_Acceptors 25

Lipinski_Violations 3

XLogP3 0

XLogP -1.38

logP -1.9613

PSA 382.34

MR 227.78

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -915.53957

PM7_Total_Energy_ev -13457.97114

PM7_Electronic_Energy_ev -175662.15317

PM7_Dipole_Debye 8.52745

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.979

PM7_LUMO_Energy_ev -1.253

PM7_COSMO_Area_square_ang 789.3

PM7_COSMO_Volue_cubic_ang 1054.27

PM7_Electron_Affinity_ev 1.253

PM7_Ionization_Energy_ev 8.979

PM7_Energy_Gap_ev 7.726

PM7_Global_Hardness_ev 3.863

PM7_Global_Softness_ev 0.2588661661920787

PM7_Chemical_Potential_ev -5.116

PM7_Electronigativity_ev 5.116

PM7_Back_Donation_Energy_ev -0.96575

PM7_Electrophilicity_ev 3.38771110535853

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

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc(c(c3O)OC)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(CO5)O)OC6C(C(C(C(O6)CO)O)O)O)OC(=O)C=Cc7ccc(c(c7)OC)O)OC)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)c(c(c3)O)OC)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1OC(=O)/C=C/c1ccc(c(c1)OC)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O

InChI 1/C44H50O25/c1-59-22-10-16(4-7-18(22)47)5-9-27(51)66-41-38(67-42-35(58)33(56)29(52)25(13-45)64-42)21(50)15-62-43(41)69-40-34(57)30(53)26(14-46)65-44(40)68-39-32(55)28-24(12-20(49)37(61-3)31(28)54)63-36(39)17-6-8-19(48)23(11-17)60-2/h4-12,21,25-26,29-30,33-35,38,40-50,52-54,56-58H,13-15H2,1-3H3

InChI_3D 1S/C44H50O25/c1-59-22-10-16(4-7-18(22)47)5-9-27(51)66-41-38(67-42-35(58)33(56)29(52)25(13-45)64-42)21(50)15-62-43(41)69-40-34(57)30(53)26(14-46)65-44(40)68-39-32(55)28-24(12-20(49)37(61-3)31(28)54)63-36(39)17-6-8-19(48)23(11-17)60-2/h4-12,21,25-26,29-30,33-35,38,40-50,52-54,56-58H,13-15H2,1-3H3/b9-5+/t21-,25-,26-,29-,30-,33+,34+,35-,38+,40-,41-,42+,43+,44+/m1/s1

AuxInfo 1/0/N:41,40,42,2,22,1,4,3,23,6,5,7,43,44,25,10,8,13,12,16,26,15,14,11,35,36,24,9,30,31,17,20,27,28,32,19,18,29,21,34,33,37,38,39,61,62,52,51,53,55,46,58,59,54,45,56,57,60,64,63,65,48,47,49,50,67,68,66,69/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s1d5;;s2d6;d7s9;s3;s4;s5d12;s6d13;s7;d9;d16s17;s8;s9;d19s20;s10;w22;s23;;s25;;;s26;s27;s28;s27;s29;s28;s30;s31;s32;s33;s34;;;;s35;s36;d20;d24;s11s19;s25s38;s35s37;s36s39;s12;s13;s16;s17;s26;s27;s28;s30;s31;s32;s43;s44;s14s40;s15s41;s18s42;s21s39;s24s33;s29s37;s34s38;s1;s2;s3;s4;s5;s6;s7;s22;s23;s25;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s44;s44;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;/rC:5.2102,1.0006,0;8.468,-7.6539,0;6.0796,1.4948,0;8.4696,-8.6539,0;4.3484,2.5066,0;6.7328,-7.6518,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;7.604,-7.1503,0;1.7374,1.0057,0;6.0834,2.5,0;7.5985,-9.1555,0;5.2178,3.011,0;6.7257,-8.657,0;0,1.0057,0;.868,-.4978,0;;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;7.6087,-5.4003,0;8.476,-4.9026,0;8.4787,-3.9026,0;8.0651,-.1162,0;9.0557,.0548,0;13.402,-3.2104,0;4.6855,-4.3418,0;9.6935,-.7155,0;12.7624,-3.9792,0;3.7,-4.1722,0;13.0615,-2.2702,0;9.3507,-1.655,0;5.3296,-3.5768,0;11.7722,-3.8059,0;3.355,-3.2281,0;12.0714,-2.0969,0;8.3602,-1.8259,0;4.9846,-2.6326,0;6.0895,4.5077,0;5.8578,-10.1559,0;-1.732,-.0025,0;11.7779,-5.5559,0;1.8423,-4.108,0;2.5998,-1.5032,0;7.614,-3.4003,0;2.6052,1.5109,0;7.7124,-1.0574,0;11.4217,-2.8638,0;3.9956,-2.4535,0;6.9528,2.9942,0;7.6002,-10.1555,0;-.8675,1.5031,0;.8675,-1.4978,0;10.5761,.9213,0;14.9173,-2.335,0;5.5517,-4.8415,0;14.2807,-4.8493,0;3.7056,-5.9222,0;13.061,-.5202,0;11.7811,-6.5559,0;.9779,-4.6108,0;5.2216,4.011,0;5.859,-9.1559,0;-.8653,-.5013,0;4.9893,-.8827,0;9.3461,-3.405,0;11.2067,-1.5945,0;6.8449,-2.7013,0;5.2083,.5006,0;8.9013,-7.4044,0;6.5113,1.2425,0;8.9027,-8.9038,0;3.9156,2.7569,0;6.3009,-7.4,0;.8678,2.0138,0;7.1763,-5.1492,0;8.9084,-5.1538,0;8.0679,.3838,0;7.5734,-.0256,0;8.8868,.5254,0;13.7242,-3.5928,0;4.5156,-4.812,0;10.0166,-.334,0;12.5924,-4.4494,0;3.2078,-4.2602,0;13.554,-2.1837,0;9.843,-1.7426,0;5.6507,-3.96,0;11.2803,-3.8953,0;3.0316,-2.8468,0;12.2427,-1.6271,0;8.5304,-2.296,0;5.4771,-2.5462,0;6.3379,4.0737,0;5.8411,4.9416,0;6.5235,4.7561,0;6.3578,-10.1565,0;5.3578,-10.1553,0;5.8572,-10.6559,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;12.2779,-5.5543,0;11.2779,-5.5575,0;2.0937,-4.5402,0;1.5909,-3.6758,0;7.3841,2.7412,0;8.0337,-10.4047,0;-.869,2.0031,0;.4343,-1.7476,0;10.5789,1.4213,0;15.3504,-2.5849,0;5.5519,-5.3415,0;14.2823,-5.3493,0;3.2734,-6.1736,0;13.4939,-.27,0;12.2149,-6.8045,0;.9795,-5.1108,0;

Duplicates ChEBI191659

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191659.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191659.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191659.sdf

Formula	C₄₄H₅₀O₂₅
MW	978.86
InChIKey	ISCKCKJULNOYCD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	119
Number_Heavy_Atoms	69
Number_Rings	7
Number_Bonds	125
Rotat_Bonds	28
Unbranched_Chain	2
Chiral_Centers	14
ONatoms	25
HB_Donor	12
HB_Acceptor	14
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	15
Lipinski_HB_Donors	12
Lipinski_HB_Acceptors	25
Lipinski_Violations	3
XLogP3	0
XLogP	-1.38
logP	-1.9613
PSA	382.34
MR	227.78
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-915.53957
PM7_Total_Energy_ev	-13457.97114
PM7_Electronic_Energy_ev	-175662.15317
PM7_Dipole_Debye	8.52745
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.979
PM7_LUMO_Energy_ev	-1.253
PM7_COSMO_Area_square_ang	789.3
PM7_COSMO_Volue_cubic_ang	1054.27
PM7_Electron_Affinity_ev	1.253
PM7_Ionization_Energy_ev	8.979
PM7_Energy_Gap_ev	7.726
PM7_Global_Hardness_ev	3.863
PM7_Global_Softness_ev	0.2588661661920787
PM7_Chemical_Potential_ev	-5.116
PM7_Electronigativity_ev	5.116
PM7_Back_Donation_Energy_ev	-0.96575
PM7_Electrophilicity_ev	3.38771110535853
OPENEYE_Name	[(2~{S},3~{R},4~{S},5~{R})-2-[(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-6-methoxy-4-oxo-chromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]oxy-5-hydroxy-4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl] (~{E})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoate
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(c(c3O)OC)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(CO5)O)OC6C(C(C(C(O6)CO)O)O)O)OC(=O)C=Cc7ccc(c(c7)OC)O)OC)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)c(c(c3)O)OC)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1OC(=O)/C=C/c1ccc(c(c1)OC)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O
InChI	1/C44H50O25/c1-59-22-10-16(4-7-18(22)47)5-9-27(51)66-41-38(67-42-35(58)33(56)29(52)25(13-45)64-42)21(50)15-62-43(41)69-40-34(57)30(53)26(14-46)65-44(40)68-39-32(55)28-24(12-20(49)37(61-3)31(28)54)63-36(39)17-6-8-19(48)23(11-17)60-2/h4-12,21,25-26,29-30,33-35,38,40-50,52-54,56-58H,13-15H2,1-3H3
InChI_3D	1S/C44H50O25/c1-59-22-10-16(4-7-18(22)47)5-9-27(51)66-41-38(67-42-35(58)33(56)29(52)25(13-45)64-42)21(50)15-62-43(41)69-40-34(57)30(53)26(14-46)65-44(40)68-39-32(55)28-24(12-20(49)37(61-3)31(28)54)63-36(39)17-6-8-19(48)23(11-17)60-2/h4-12,21,25-26,29-30,33-35,38,40-50,52-54,56-58H,13-15H2,1-3H3/b9-5+/t21-,25-,26-,29-,30-,33+,34+,35-,38+,40-,41-,42+,43+,44+/m1/s1
AuxInfo	1/0/N:41,40,42,2,22,1,4,3,23,6,5,7,43,44,25,10,8,13,12,16,26,15,14,11,35,36,24,9,30,31,17,20,27,28,32,19,18,29,21,34,33,37,38,39,61,62,52,51,53,55,46,58,59,54,45,56,57,60,64,63,65,48,47,49,50,67,68,66,69/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s1d5;;s2d6;d7s9;s3;s4;s5d12;s6d13;s7;d9;d16s17;s8;s9;d19s20;s10;w22;s23;;s25;;;s26;s27;s28;s27;s29;s28;s30;s31;s32;s33;s34;;;;s35;s36;d20;d24;s11s19;s25s38;s35s37;s36s39;s12;s13;s16;s17;s26;s27;s28;s30;s31;s32;s43;s44;s14s40;s15s41;s18s42;s21s39;s24s33;s29s37;s34s38;s1;s2;s3;s4;s5;s6;s7;s22;s23;s25;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s44;s44;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;/rC:5.2102,1.0006,0;8.468,-7.6539,0;6.0796,1.4948,0;8.4696,-8.6539,0;4.3484,2.5066,0;6.7328,-7.6518,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;7.604,-7.1503,0;1.7374,1.0057,0;6.0834,2.5,0;7.5985,-9.1555,0;5.2178,3.011,0;6.7257,-8.657,0;0,1.0057,0;.868,-.4978,0;;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;7.6087,-5.4003,0;8.476,-4.9026,0;8.4787,-3.9026,0;8.0651,-.1162,0;9.0557,.0548,0;13.402,-3.2104,0;4.6855,-4.3418,0;9.6935,-.7155,0;12.7624,-3.9792,0;3.7,-4.1722,0;13.0615,-2.2702,0;9.3507,-1.655,0;5.3296,-3.5768,0;11.7722,-3.8059,0;3.355,-3.2281,0;12.0714,-2.0969,0;8.3602,-1.8259,0;4.9846,-2.6326,0;6.0895,4.5077,0;5.8578,-10.1559,0;-1.732,-.0025,0;11.7779,-5.5559,0;1.8423,-4.108,0;2.5998,-1.5032,0;7.614,-3.4003,0;2.6052,1.5109,0;7.7124,-1.0574,0;11.4217,-2.8638,0;3.9956,-2.4535,0;6.9528,2.9942,0;7.6002,-10.1555,0;-.8675,1.5031,0;.8675,-1.4978,0;10.5761,.9213,0;14.9173,-2.335,0;5.5517,-4.8415,0;14.2807,-4.8493,0;3.7056,-5.9222,0;13.061,-.5202,0;11.7811,-6.5559,0;.9779,-4.6108,0;5.2216,4.011,0;5.859,-9.1559,0;-.8653,-.5013,0;4.9893,-.8827,0;9.3461,-3.405,0;11.2067,-1.5945,0;6.8449,-2.7013,0;5.2083,.5006,0;8.9013,-7.4044,0;6.5113,1.2425,0;8.9027,-8.9038,0;3.9156,2.7569,0;6.3009,-7.4,0;.8678,2.0138,0;7.1763,-5.1492,0;8.9084,-5.1538,0;8.0679,.3838,0;7.5734,-.0256,0;8.8868,.5254,0;13.7242,-3.5928,0;4.5156,-4.812,0;10.0166,-.334,0;12.5924,-4.4494,0;3.2078,-4.2602,0;13.554,-2.1837,0;9.843,-1.7426,0;5.6507,-3.96,0;11.2803,-3.8953,0;3.0316,-2.8468,0;12.2427,-1.6271,0;8.5304,-2.296,0;5.4771,-2.5462,0;6.3379,4.0737,0;5.8411,4.9416,0;6.5235,4.7561,0;6.3578,-10.1565,0;5.3578,-10.1553,0;5.8572,-10.6559,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;12.2779,-5.5543,0;11.2779,-5.5575,0;2.0937,-4.5402,0;1.5909,-3.6758,0;7.3841,2.7412,0;8.0337,-10.4047,0;-.869,2.0031,0;.4343,-1.7476,0;10.5789,1.4213,0;15.3504,-2.5849,0;5.5519,-5.3415,0;14.2823,-5.3493,0;3.2734,-6.1736,0;13.4939,-.27,0;12.2149,-6.8045,0;.9795,-5.1108,0;
Duplicates	ChEBI191659
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191659.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191659.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191659.sdf