CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178138_s0 (94296)

Formula C₃₁H₂₈O₁₄

MW 624.55

InChIKey ALAMENVNTDAUHR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 14

HB_Donor 8

HB_Acceptor 10

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -0.49

logP 2.1269

PSA 236.81

MR 156.757

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -470.29711

PM7_Total_Energy_ev -8317.94509

PM7_Electronic_Energy_ev -77999.5427

PM7_Dipole_Debye 6.35997

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.005

PM7_LUMO_Energy_ev -1.124

PM7_COSMO_Area_square_ang 579.1

PM7_COSMO_Volue_cubic_ang 677.23

PM7_Electron_Affinity_ev 1.124

PM7_Ionization_Energy_ev 9.005

PM7_Energy_Gap_ev 7.881

PM7_Global_Hardness_ev 3.9405

PM7_Global_Softness_ev 0.2537749016622256

PM7_Chemical_Potential_ev -5.0645

PM7_Electronigativity_ev 5.0645

PM7_Back_Donation_Energy_ev -0.985125

PM7_Electrophilicity_ev 3.254556560081208

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

SMILES c1cc(c(cc1c2cc(=O)c3c(o2)cc(c(c3O)C4C(C(C(C(O4)COC(=O)C=Cc5ccc(c(c5)O)O)OC)O)O)O)O)O

Canonical_SMILES CO[C@@H]1[C@@H](COC(=O)/C=C/c2ccc(c(c2)O)O)O[C@@H]([C@H]([C@@H]1O)O)c1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(c(c1)O)O

InChI 1/C31H28O14/c1-42-30-23(12-43-24(38)7-3-13-2-5-15(32)17(34)8-13)45-31(29(41)28(30)40)26-20(37)11-22-25(27(26)39)19(36)10-21(44-22)14-4-6-16(33)18(35)9-14/h2-11,23,28-35,37,39-41H,12H2,1H3

InChI_3D 1S/C31H28O14/c1-42-30-23(12-43-24(38)7-3-13-2-5-15(32)17(34)8-13)45-31(29(41)28(30)40)26-20(37)11-22-25(27(26)39)19(36)10-21(44-22)14-4-6-16(33)18(35)9-14/h2-11,23,28-35,37,39-41H,12H2,1H3/b7-3+/t23-,28+,29+,30-,31-/m1/s1

AuxInfo 1/0/N:30,2,22,1,4,3,23,6,5,19,7,31,10,8,14,13,16,15,21,17,20,12,29,24,9,11,18,27,26,28,25,37,36,39,38,32,40,33,41,43,42,45,44,34,35/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s1d5;;s2d6;;d7s9;s3;s4;s5d13;s6d14;s7d11;d9s11;;s8d19;s9s19;s10;w22;s23;s11;s25;s26;s27;s28;;s29;d21;d24;s12s20;s25s29;s13;s14;s15;s16;s17;s18;s26;s27;s24s31;s28s30;s1;s2;s3;s4;s5;s6;s7;s19;s22;s23;s25;s26;s27;s28;s29;s30;s30;s30;s31;s31;s36;s37;s38;s39;s40;s41;s42;s43;/rC:4.3484,2.5014,0;-6.994,3.3477,0;5.2134,3.0032,0;-7.8615,3.8451,0;5.2147,.998,0;-7.8528,1.84,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;-6.9852,2.3477,0;;1.7374,1.0057,0;6.0835,2.4998,0;-8.7291,3.3374,0;6.0885,1.4947,0;-8.7291,2.3322,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-6.1155,1.8541,0;-6.1082,.8541,0;-5.2385,.3605,0;-1.5143,-.8772,0;-.8655,-1.645,0;-1.2071,-2.5849,0;-2.1908,-2.7648,0;-2.8396,-1.997,0;-3.9185,-3.7724,0;-4.3615,-1.1331,0;2.5998,-1.5032,0;-4.3762,.8668,0;2.6052,1.5109,0;-2.5046,-1.0493,0;6.9485,3.0016,0;-9.5966,3.8348,0;6.9541,.9939,0;-9.5922,1.8272,0;-.8675,1.5031,0;.8675,-1.4978,0;.6513,-2.5178,0;-1.1994,-4.3349,0;-5.2312,-.6395,0;-3.0546,-3.2686,0;3.9156,2.7518,0;-6.5625,3.6002,0;5.2131,3.5032,0;-7.8638,4.3451,0;5.2128,.498,0;-7.8483,1.34,0;.8678,2.0138,0;3.9084,-.2548,0;-5.6844,2.1073,0;-6.5393,.6009,0;-1.685,-.4073,0;-.5451,-1.2612,0;-.7145,-2.6705,0;-2.0173,-3.2337,0;-3.1589,-2.3817,0;-3.6666,-4.2043,0;-4.1703,-3.3404,0;-4.3504,-4.0242,0;-4.1147,-.6983,0;-4.6083,-1.568,0;6.9475,3.5016,0;-9.5981,4.3348,0;7.3874,1.2435,0;-10.0266,2.0746,0;-1.2998,1.2518,0;1.3004,-1.748,0;.6521,-3.0178,0;-.7653,-4.583,0;

Duplicates ChEBI178138_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178138_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178138_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178138_s0.sdf

Formula	C₃₁H₂₈O₁₄
MW	624.55
InChIKey	ALAMENVNTDAUHR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	14
HB_Donor	8
HB_Acceptor	10
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-0.49
logP	2.1269
PSA	236.81
MR	156.757
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-470.29711
PM7_Total_Energy_ev	-8317.94509
PM7_Electronic_Energy_ev	-77999.5427
PM7_Dipole_Debye	6.35997
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.005
PM7_LUMO_Energy_ev	-1.124
PM7_COSMO_Area_square_ang	579.1
PM7_COSMO_Volue_cubic_ang	677.23
PM7_Electron_Affinity_ev	1.124
PM7_Ionization_Energy_ev	9.005
PM7_Energy_Gap_ev	7.881
PM7_Global_Hardness_ev	3.9405
PM7_Global_Softness_ev	0.2537749016622256
PM7_Chemical_Potential_ev	-5.0645
PM7_Electronigativity_ev	5.0645
PM7_Back_Donation_Energy_ev	-0.985125
PM7_Electrophilicity_ev	3.254556560081208
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-chromen-6-yl]-4,5-dihydroxy-3-methoxy-tetrahydropyran-2-yl]methyl (~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES	c1cc(c(cc1c2cc(=O)c3c(o2)cc(c(c3O)C4C(C(C(C(O4)COC(=O)C=Cc5ccc(c(c5)O)O)OC)O)O)O)O)O
Canonical_SMILES	CO[C@@H]1[C@@H](COC(=O)/C=C/c2ccc(c(c2)O)O)O[C@@H]([C@H]([C@@H]1O)O)c1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(c(c1)O)O
InChI	1/C31H28O14/c1-42-30-23(12-43-24(38)7-3-13-2-5-15(32)17(34)8-13)45-31(29(41)28(30)40)26-20(37)11-22-25(27(26)39)19(36)10-21(44-22)14-4-6-16(33)18(35)9-14/h2-11,23,28-35,37,39-41H,12H2,1H3
InChI_3D	1S/C31H28O14/c1-42-30-23(12-43-24(38)7-3-13-2-5-15(32)17(34)8-13)45-31(29(41)28(30)40)26-20(37)11-22-25(27(26)39)19(36)10-21(44-22)14-4-6-16(33)18(35)9-14/h2-11,23,28-35,37,39-41H,12H2,1H3/b7-3+/t23-,28+,29+,30-,31-/m1/s1
AuxInfo	1/0/N:30,2,22,1,4,3,23,6,5,19,7,31,10,8,14,13,16,15,21,17,20,12,29,24,9,11,18,27,26,28,25,37,36,39,38,32,40,33,41,43,42,45,44,34,35/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s1d5;;s2d6;;d7s9;s3;s4;s5d13;s6d14;s7d11;d9s11;;s8d19;s9s19;s10;w22;s23;s11;s25;s26;s27;s28;;s29;d21;d24;s12s20;s25s29;s13;s14;s15;s16;s17;s18;s26;s27;s24s31;s28s30;s1;s2;s3;s4;s5;s6;s7;s19;s22;s23;s25;s26;s27;s28;s29;s30;s30;s30;s31;s31;s36;s37;s38;s39;s40;s41;s42;s43;/rC:4.3484,2.5014,0;-6.994,3.3477,0;5.2134,3.0032,0;-7.8615,3.8451,0;5.2147,.998,0;-7.8528,1.84,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;-6.9852,2.3477,0;;1.7374,1.0057,0;6.0835,2.4998,0;-8.7291,3.3374,0;6.0885,1.4947,0;-8.7291,2.3322,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-6.1155,1.8541,0;-6.1082,.8541,0;-5.2385,.3605,0;-1.5143,-.8772,0;-.8655,-1.645,0;-1.2071,-2.5849,0;-2.1908,-2.7648,0;-2.8396,-1.997,0;-3.9185,-3.7724,0;-4.3615,-1.1331,0;2.5998,-1.5032,0;-4.3762,.8668,0;2.6052,1.5109,0;-2.5046,-1.0493,0;6.9485,3.0016,0;-9.5966,3.8348,0;6.9541,.9939,0;-9.5922,1.8272,0;-.8675,1.5031,0;.8675,-1.4978,0;.6513,-2.5178,0;-1.1994,-4.3349,0;-5.2312,-.6395,0;-3.0546,-3.2686,0;3.9156,2.7518,0;-6.5625,3.6002,0;5.2131,3.5032,0;-7.8638,4.3451,0;5.2128,.498,0;-7.8483,1.34,0;.8678,2.0138,0;3.9084,-.2548,0;-5.6844,2.1073,0;-6.5393,.6009,0;-1.685,-.4073,0;-.5451,-1.2612,0;-.7145,-2.6705,0;-2.0173,-3.2337,0;-3.1589,-2.3817,0;-3.6666,-4.2043,0;-4.1703,-3.3404,0;-4.3504,-4.0242,0;-4.1147,-.6983,0;-4.6083,-1.568,0;6.9475,3.5016,0;-9.5981,4.3348,0;7.3874,1.2435,0;-10.0266,2.0746,0;-1.2998,1.2518,0;1.3004,-1.748,0;.6521,-3.0178,0;-.7653,-4.583,0;
Duplicates	ChEBI178138_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178138_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178138_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178138_s0.sdf