CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177995_s0 (94198)

Formula C₂₇H₃₄O₁₂

MW 550.56

InChIKey MQDDAWSOEYTMBZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 7

ONatoms 12

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 0.22

logP 0.1062

PSA 176.76

MR 135.923

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -414.09798

PM7_Total_Energy_ev -7316.09308

PM7_Electronic_Energy_ev -68686.83595

PM7_Dipole_Debye 7.54678

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.61

PM7_LUMO_Energy_ev -0.614

PM7_COSMO_Area_square_ang 535.11

PM7_COSMO_Volue_cubic_ang 625.3

PM7_Electron_Affinity_ev 0.614

PM7_Ionization_Energy_ev 8.61

PM7_Energy_Gap_ev 7.996

PM7_Global_Hardness_ev 3.998

PM7_Global_Softness_ev 0.25012506253126565

PM7_Chemical_Potential_ev -4.612

PM7_Electronigativity_ev 4.612

PM7_Back_Donation_Energy_ev -0.9995

PM7_Electrophilicity_ev 2.6601480740370187

OPENEYE_Name (2~{R},3~{S},4~{S},5~{S},6~{S})-2-(hydroxymethyl)-6-[4-[(2~{R},3~{S})-3-(hydroxymethyl)-5-[(~{E})-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydrobenzofuran-2-yl]-2,6-dimethoxy-phenoxy]tetrahydropyran-3,4,5-triol

SMILES c1c(cc(c2c1C(C(O2)c3cc(c(c(c3)OC)OC4C(C(C(C(O4)CO)O)O)O)OC)CO)OC)C=CCO

Canonical_SMILES OC/C=C/c1cc(OC)c2c(c1)[C@@H](CO)[C@@H](O2)c1cc(OC)c(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O

InChI 1/C27H34O12/c1-34-17-8-13(5-4-6-28)7-15-16(11-29)24(38-25(15)17)14-9-18(35-2)26(19(10-14)36-3)39-27-23(33)22(32)21(31)20(12-30)37-27/h4-5,7-10,16,20-24,27-33H,6,11-12H2,1-3H3

InChI_3D 1S/C27H34O12/c1-34-17-8-13(5-4-6-28)7-15-16(11-29)24(38-25(15)17)14-9-18(35-2)26(19(10-14)36-3)39-27-23(33)22(32)21(31)20(12-30)37-27/h4-5,7-10,16,20-24,27-33H,6,11-12H2,1-3H3/b5-4+/t16-,20-,21-,22+,23+,24+,27+/m1/s1

AuxInfo 1/0/N:22,23,24,14,13,25,1,2,3,4,26,27,5,7,6,15,9,10,11,20,18,17,19,16,8,12,21,33,34,35,31,30,32,37,38,39,29,28,36/E:(2,3)(9,10)(18,19)(35,36)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;s1;d3s4;d6;d2s8;s3;d4;d10s11;s5;w13;s6;s7s15;;s17;s17;s18;s19;;;;s14;s15;s20;s8s16;s20s21;s17;s18;s19;s25;s26;s27;s12s21;s9s22;s10s23;s11s24;s1;s2;s3;s4;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s30;s31;s32;s33;s34;s35;/rC:.868,-.4978,0;0,1.0058,0;3.8181,2.149,0;4.9791,.8598,0;;1.736,-.0012,0;4.0289,1.1715,0;1.736,1.0058,0;.868,1.5138,0;4.565,2.8217,0;5.7261,1.5325,0;5.5228,2.5168,0;-.8653,-.5013,0;-.8639,-1.5013,0;2.6938,-.3125,0;3.2858,.5023,0;5.9903,5.898,0;6.9895,5.9398,0;5.5218,5.0145,0;7.5256,5.0895,0;6.0579,4.1642,0;1.734,3.0138,0;3.4021,4.1054,0;7.4213,1.8877,0;-1.7292,-2.0025,0;1.9819,-1.9112,0;8.9131,4.0231,0;2.6938,1.3169,0;7.0625,4.1973,0;4.3243,6.4337,0;6.6154,7.6493,0;4.7325,5.6285,0;-2.5945,-2.5038,0;1.5751,-2.8247,0;9.706,3.4137,0;6.2659,3.186,0;.868,2.5138,0;4.3541,3.7992,0;6.6762,1.2207,0;.8677,-.9978,0;-.4337,1.2545,0;3.3423,2.3028,0;5.0824,.3706,0;-1.2987,-.2519,0;-.4305,-1.7506,0;3.1268,-.5625,0;3.6574,.1677,0;6.0574,6.3934,0;7.4521,6.1294,0;5.1513,4.6788,0;7.8951,5.4263,0;5.5947,3.9759,0;1.984,2.5808,0;1.484,3.4468,0;2.167,3.2638,0;3.2491,3.6294,0;2.9261,4.2584,0;3.5552,4.5814,0;7.0878,2.2602,0;7.7548,1.5152,0;7.7938,2.2212,0;-1.4785,-2.4352,0;-1.9798,-1.5699,0;2.4387,-2.1146,0;1.5252,-1.7078,0;9.2178,4.4195,0;8.6084,3.6266,0;4.2189,6.9224,0;6.985,7.9861,0;4.2693,5.4402,0;-2.5937,-3.0038,0;1.869,-3.2292,0;10.1681,3.6047,0;

Duplicates ChEBI177995_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177995_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177995_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177995_s0.sdf

Formula	C₂₇H₃₄O₁₂
MW	550.56
InChIKey	MQDDAWSOEYTMBZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	7
ONatoms	12
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	0.22
logP	0.1062
PSA	176.76
MR	135.923
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-414.09798
PM7_Total_Energy_ev	-7316.09308
PM7_Electronic_Energy_ev	-68686.83595
PM7_Dipole_Debye	7.54678
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.61
PM7_LUMO_Energy_ev	-0.614
PM7_COSMO_Area_square_ang	535.11
PM7_COSMO_Volue_cubic_ang	625.3
PM7_Electron_Affinity_ev	0.614
PM7_Ionization_Energy_ev	8.61
PM7_Energy_Gap_ev	7.996
PM7_Global_Hardness_ev	3.998
PM7_Global_Softness_ev	0.25012506253126565
PM7_Chemical_Potential_ev	-4.612
PM7_Electronigativity_ev	4.612
PM7_Back_Donation_Energy_ev	-0.9995
PM7_Electrophilicity_ev	2.6601480740370187
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{S},6~{S})-2-(hydroxymethyl)-6-[4-[(2~{R},3~{S})-3-(hydroxymethyl)-5-[(~{E})-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydrobenzofuran-2-yl]-2,6-dimethoxy-phenoxy]tetrahydropyran-3,4,5-triol
SMILES	c1c(cc(c2c1C(C(O2)c3cc(c(c(c3)OC)OC4C(C(C(C(O4)CO)O)O)O)OC)CO)OC)C=CCO
Canonical_SMILES	OC/C=C/c1cc(OC)c2c(c1)[C@@H](CO)[C@@H](O2)c1cc(OC)c(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O
InChI	1/C27H34O12/c1-34-17-8-13(5-4-6-28)7-15-16(11-29)24(38-25(15)17)14-9-18(35-2)26(19(10-14)36-3)39-27-23(33)22(32)21(31)20(12-30)37-27/h4-5,7-10,16,20-24,27-33H,6,11-12H2,1-3H3
InChI_3D	1S/C27H34O12/c1-34-17-8-13(5-4-6-28)7-15-16(11-29)24(38-25(15)17)14-9-18(35-2)26(19(10-14)36-3)39-27-23(33)22(32)21(31)20(12-30)37-27/h4-5,7-10,16,20-24,27-33H,6,11-12H2,1-3H3/b5-4+/t16-,20-,21-,22+,23+,24+,27+/m1/s1
AuxInfo	1/0/N:22,23,24,14,13,25,1,2,3,4,26,27,5,7,6,15,9,10,11,20,18,17,19,16,8,12,21,33,34,35,31,30,32,37,38,39,29,28,36/E:(2,3)(9,10)(18,19)(35,36)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;s1;d3s4;d6;d2s8;s3;d4;d10s11;s5;w13;s6;s7s15;;s17;s17;s18;s19;;;;s14;s15;s20;s8s16;s20s21;s17;s18;s19;s25;s26;s27;s12s21;s9s22;s10s23;s11s24;s1;s2;s3;s4;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s30;s31;s32;s33;s34;s35;/rC:.868,-.4978,0;0,1.0058,0;3.8181,2.149,0;4.9791,.8598,0;;1.736,-.0012,0;4.0289,1.1715,0;1.736,1.0058,0;.868,1.5138,0;4.565,2.8217,0;5.7261,1.5325,0;5.5228,2.5168,0;-.8653,-.5013,0;-.8639,-1.5013,0;2.6938,-.3125,0;3.2858,.5023,0;5.9903,5.898,0;6.9895,5.9398,0;5.5218,5.0145,0;7.5256,5.0895,0;6.0579,4.1642,0;1.734,3.0138,0;3.4021,4.1054,0;7.4213,1.8877,0;-1.7292,-2.0025,0;1.9819,-1.9112,0;8.9131,4.0231,0;2.6938,1.3169,0;7.0625,4.1973,0;4.3243,6.4337,0;6.6154,7.6493,0;4.7325,5.6285,0;-2.5945,-2.5038,0;1.5751,-2.8247,0;9.706,3.4137,0;6.2659,3.186,0;.868,2.5138,0;4.3541,3.7992,0;6.6762,1.2207,0;.8677,-.9978,0;-.4337,1.2545,0;3.3423,2.3028,0;5.0824,.3706,0;-1.2987,-.2519,0;-.4305,-1.7506,0;3.1268,-.5625,0;3.6574,.1677,0;6.0574,6.3934,0;7.4521,6.1294,0;5.1513,4.6788,0;7.8951,5.4263,0;5.5947,3.9759,0;1.984,2.5808,0;1.484,3.4468,0;2.167,3.2638,0;3.2491,3.6294,0;2.9261,4.2584,0;3.5552,4.5814,0;7.0878,2.2602,0;7.7548,1.5152,0;7.7938,2.2212,0;-1.4785,-2.4352,0;-1.9798,-1.5699,0;2.4387,-2.1146,0;1.5252,-1.7078,0;9.2178,4.4195,0;8.6084,3.6266,0;4.2189,6.9224,0;6.985,7.9861,0;4.2693,5.4402,0;-2.5937,-3.0038,0;1.869,-3.2292,0;10.1681,3.6047,0;
Duplicates	ChEBI177995_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177995_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177995_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177995_s0.sdf