CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180780_s0 (96564)

Formula C₄₃H₃₆O₁₇

MW 824.75

InChIKey CVBQXRRJAJMJSI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 96

Number_Heavy_Atoms 60

Number_Rings 6

Number_Bonds 101

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 17

HB_Donor 5

HB_Acceptor 10

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 17

Lipinski_Violations 2

XLogP3 0

XLogP 3.85

logP 4.8369

PSA 255.02

MR 210.353

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -565.11029

PM7_Total_Energy_ev -10785.77121

PM7_Electronic_Energy_ev -127671.28785

PM7_Dipole_Debye 3.56703

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.015

PM7_LUMO_Energy_ev -0.993

PM7_COSMO_Area_square_ang 708.17

PM7_COSMO_Volue_cubic_ang 935.23

PM7_Electron_Affinity_ev 0.993

PM7_Ionization_Energy_ev 9.015

PM7_Energy_Gap_ev 8.022

PM7_Global_Hardness_ev 4.011

PM7_Global_Softness_ev 0.2493143854400399

PM7_Chemical_Potential_ev -5.004

PM7_Electronigativity_ev 5.004

PM7_Back_Donation_Energy_ev -1.00275

PM7_Electrophilicity_ev 3.121418100224383

OPENEYE_Name [(2~{R},3~{R},4~{S},5~{S},6~{S})-4-acetoxy-2-(acetoxymethyl)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-3-yl]oxy-5-[(~{Z})-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-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)COC(=O)C)OC(=O)C=Cc5ccc(cc5)O)OC(=O)C)OC(=O)C=Cc6ccc(cc6)O)O

Canonical_SMILES CC(=O)OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(cc1)O)OC(=O)C)OC(=O)/C=Cc1ccc(cc1)O

InChI 1/C43H36O17/c1-22(44)54-21-33-39(58-34(51)17-7-24-3-11-27(46)12-4-24)41(55-23(2)45)42(59-35(52)18-8-25-5-13-28(47)14-6-25)43(57-33)60-40-37(53)36-31(50)19-30(49)20-32(36)56-38(40)26-9-15-29(48)16-10-26/h3-20,33,39,41-43,46-50H,21H2,1-2H3

InChI_3D 1S/C43H36O17/c1-22(44)54-21-33-39(58-34(51)17-7-24-3-11-27(46)12-4-24)41(55-23(2)45)42(59-35(52)18-8-25-5-13-28(47)14-6-25)43(57-33)60-40-37(53)36-31(50)19-30(49)20-32(36)56-38(40)26-9-15-29(48)16-10-26/h3-20,33,39,41-43,46-50H,21H2,1-2H3/b17-7+,18-8-/t33-,39-,41+,42+,43+/m1/s1

AuxInfo 1/0/N:42,41,3,4,5,6,28,29,1,2,9,10,11,12,7,8,30,31,14,13,43,35,34,17,18,15,21,22,20,23,24,19,39,32,33,16,26,25,37,27,36,38,40,48,47,52,53,51,54,55,45,46,44,60,59,49,50,57,58,56/E:(3,4)(5,6)(9,10)(11,12)(13,14)(15,16)/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s2;d3;s4;d5;s6;;;s1d2;;s3d4;s5d6;d13s16;s7d8;s9d10;s11d12;s13d14;s14d16;s15;s16;d25s26;s17;s18;w28;w29;s30;s31;;;;s36;s36;s37;s38;s34;s35;s39;d26;d32;d33;d34;d35;s19s25;s39s40;s20;s21;s22;s23;s24;s27s40;s32s37;s33s38;s34s36;s35s43;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s28;s29;s30;s31;s36;s37;s38;s39;s40;s41;s41;s41;s42;s42;s42;s43;s43;s51;s52;s53;s54;s55;/rC:5.208,.9968,0;4.344,2.5014,0;8.1671,-9.0719,0;6.4322,-9.0571,0;-.9984,-4.2976,0;-.1225,-2.8,0;6.0797,1.4974,0;5.2157,3.002,0;8.1585,-10.077,0;6.4236,-10.0622,0;-1.8661,-3.7901,0;-.9901,-2.2925,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;7.3039,-8.567,0;-.131,-3.8,0;1.7374,1.0057,0;6.088,2.5025,0;7.2867,-10.5773,0;-1.8664,-2.785,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;7.3124,-7.567,0;1.3796,-4.6835,0;6.4507,-7.0596,0;2.2484,-4.1884,0;6.4592,-6.0597,0;2.254,-3.1884,0;3.7516,-5.4617,0;9.2025,-3.7629,0;4.626,-3.9666,0;5.6125,-3.8024,0;3.9861,-3.1982,0;5.9625,-2.8601,0;4.3361,-2.2559,0;2.8827,-5.9568,0;9.2111,-2.7629,0;7.4705,-3.748,0;2.5998,-1.5032,0;7.3295,-5.5671,0;1.3909,-2.6835,0;4.6148,-5.9666,0;10.0642,-4.2703,0;2.6052,1.5109,0;5.3261,-2.0821,0;6.9552,3.0005,0;7.2782,-11.5773,0;-2.7296,-2.2801,0;-.8675,1.5031,0;.8675,-1.4978,0;4.3408,-.5059,0;5.5975,-5.5523,0;3.1229,-2.6933,0;3.7572,-4.4617,0;8.3322,-4.2554,0;5.2061,.4968,0;3.9112,2.7518,0;8.6019,-8.825,0;6.0017,-8.8027,0;-1.0005,-4.7976,0;.3123,-2.5531,0;6.5114,1.2451,0;5.2154,3.502,0;8.5901,-10.3295,0;5.9877,-10.3072,0;-2.2998,-4.039,0;-.9859,-1.7925,0;.8678,2.0138,0;-.4327,-.2506,0;7.7476,-7.3207,0;1.3768,-5.1835,0;6.0156,-7.3059,0;2.68,-4.4408,0;4.7935,-4.4378,0;6.1042,-3.8929,0;3.6629,-3.5797,0;6.2879,-2.4805,0;3.8441,-2.1668,0;3.1303,-6.3913,0;2.6352,-5.5224,0;2.4483,-6.2044,0;9.711,-2.7672,0;8.7111,-2.7586,0;9.2153,-2.263,0;7.7242,-3.3172,0;7.2168,-4.1789,0;7.3876,2.7495,0;7.709,-11.831,0;-3.164,-2.5276,0;-1.2998,1.2518,0;1.3004,-1.748,0;

Duplicates ChEBI180780_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180780_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180780_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180780_s0.sdf

Formula	C₄₃H₃₆O₁₇
MW	824.75
InChIKey	CVBQXRRJAJMJSI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	96
Number_Heavy_Atoms	60
Number_Rings	6
Number_Bonds	101
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	17
HB_Donor	5
HB_Acceptor	10
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	17
Lipinski_Violations	2
XLogP3	0
XLogP	3.85
logP	4.8369
PSA	255.02
MR	210.353
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-565.11029
PM7_Total_Energy_ev	-10785.77121
PM7_Electronic_Energy_ev	-127671.28785
PM7_Dipole_Debye	3.56703
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.015
PM7_LUMO_Energy_ev	-0.993
PM7_COSMO_Area_square_ang	708.17
PM7_COSMO_Volue_cubic_ang	935.23
PM7_Electron_Affinity_ev	0.993
PM7_Ionization_Energy_ev	9.015
PM7_Energy_Gap_ev	8.022
PM7_Global_Hardness_ev	4.011
PM7_Global_Softness_ev	0.2493143854400399
PM7_Chemical_Potential_ev	-5.004
PM7_Electronigativity_ev	5.004
PM7_Back_Donation_Energy_ev	-1.00275
PM7_Electrophilicity_ev	3.121418100224383
OPENEYE_Name	[(2~{R},3~{R},4~{S},5~{S},6~{S})-4-acetoxy-2-(acetoxymethyl)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-3-yl]oxy-5-[(~{Z})-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-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)COC(=O)C)OC(=O)C=Cc5ccc(cc5)O)OC(=O)C)OC(=O)C=Cc6ccc(cc6)O)O
Canonical_SMILES	CC(=O)OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(cc1)O)OC(=O)C)OC(=O)/C=Cc1ccc(cc1)O
InChI	1/C43H36O17/c1-22(44)54-21-33-39(58-34(51)17-7-24-3-11-27(46)12-4-24)41(55-23(2)45)42(59-35(52)18-8-25-5-13-28(47)14-6-25)43(57-33)60-40-37(53)36-31(50)19-30(49)20-32(36)56-38(40)26-9-15-29(48)16-10-26/h3-20,33,39,41-43,46-50H,21H2,1-2H3
InChI_3D	1S/C43H36O17/c1-22(44)54-21-33-39(58-34(51)17-7-24-3-11-27(46)12-4-24)41(55-23(2)45)42(59-35(52)18-8-25-5-13-28(47)14-6-25)43(57-33)60-40-37(53)36-31(50)19-30(49)20-32(36)56-38(40)26-9-15-29(48)16-10-26/h3-20,33,39,41-43,46-50H,21H2,1-2H3/b17-7+,18-8-/t33-,39-,41+,42+,43+/m1/s1
AuxInfo	1/0/N:42,41,3,4,5,6,28,29,1,2,9,10,11,12,7,8,30,31,14,13,43,35,34,17,18,15,21,22,20,23,24,19,39,32,33,16,26,25,37,27,36,38,40,48,47,52,53,51,54,55,45,46,44,60,59,49,50,57,58,56/E:(3,4)(5,6)(9,10)(11,12)(13,14)(15,16)/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s2;d3;s4;d5;s6;;;s1d2;;s3d4;s5d6;d13s16;s7d8;s9d10;s11d12;s13d14;s14d16;s15;s16;d25s26;s17;s18;w28;w29;s30;s31;;;;s36;s36;s37;s38;s34;s35;s39;d26;d32;d33;d34;d35;s19s25;s39s40;s20;s21;s22;s23;s24;s27s40;s32s37;s33s38;s34s36;s35s43;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s28;s29;s30;s31;s36;s37;s38;s39;s40;s41;s41;s41;s42;s42;s42;s43;s43;s51;s52;s53;s54;s55;/rC:5.208,.9968,0;4.344,2.5014,0;8.1671,-9.0719,0;6.4322,-9.0571,0;-.9984,-4.2976,0;-.1225,-2.8,0;6.0797,1.4974,0;5.2157,3.002,0;8.1585,-10.077,0;6.4236,-10.0622,0;-1.8661,-3.7901,0;-.9901,-2.2925,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;7.3039,-8.567,0;-.131,-3.8,0;1.7374,1.0057,0;6.088,2.5025,0;7.2867,-10.5773,0;-1.8664,-2.785,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;7.3124,-7.567,0;1.3796,-4.6835,0;6.4507,-7.0596,0;2.2484,-4.1884,0;6.4592,-6.0597,0;2.254,-3.1884,0;3.7516,-5.4617,0;9.2025,-3.7629,0;4.626,-3.9666,0;5.6125,-3.8024,0;3.9861,-3.1982,0;5.9625,-2.8601,0;4.3361,-2.2559,0;2.8827,-5.9568,0;9.2111,-2.7629,0;7.4705,-3.748,0;2.5998,-1.5032,0;7.3295,-5.5671,0;1.3909,-2.6835,0;4.6148,-5.9666,0;10.0642,-4.2703,0;2.6052,1.5109,0;5.3261,-2.0821,0;6.9552,3.0005,0;7.2782,-11.5773,0;-2.7296,-2.2801,0;-.8675,1.5031,0;.8675,-1.4978,0;4.3408,-.5059,0;5.5975,-5.5523,0;3.1229,-2.6933,0;3.7572,-4.4617,0;8.3322,-4.2554,0;5.2061,.4968,0;3.9112,2.7518,0;8.6019,-8.825,0;6.0017,-8.8027,0;-1.0005,-4.7976,0;.3123,-2.5531,0;6.5114,1.2451,0;5.2154,3.502,0;8.5901,-10.3295,0;5.9877,-10.3072,0;-2.2998,-4.039,0;-.9859,-1.7925,0;.8678,2.0138,0;-.4327,-.2506,0;7.7476,-7.3207,0;1.3768,-5.1835,0;6.0156,-7.3059,0;2.68,-4.4408,0;4.7935,-4.4378,0;6.1042,-3.8929,0;3.6629,-3.5797,0;6.2879,-2.4805,0;3.8441,-2.1668,0;3.1303,-6.3913,0;2.6352,-5.5224,0;2.4483,-6.2044,0;9.711,-2.7672,0;8.7111,-2.7586,0;9.2153,-2.263,0;7.7242,-3.3172,0;7.2168,-4.1789,0;7.3876,2.7495,0;7.709,-11.831,0;-3.164,-2.5276,0;-1.2998,1.2518,0;1.3004,-1.748,0;
Duplicates	ChEBI180780_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180780_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180780_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180780_s0.sdf