CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189136_s0 (103385)

Formula C₂₇H₃₀O₁₅

MW 594.52

InChIKey KNCNSYQYJUBLPW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 15

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -1.64

logP -1.4766

PSA 238.2

MR 139.056

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -545.86845

PM7_Total_Energy_ev -8148.77058

PM7_Electronic_Energy_ev -83628.47897

PM7_Dipole_Debye 3.94255

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.992

PM7_LUMO_Energy_ev -1.188

PM7_COSMO_Area_square_ang 483.7

PM7_COSMO_Volue_cubic_ang 653.68

PM7_Electron_Affinity_ev 1.188

PM7_Ionization_Energy_ev 8.992

PM7_Energy_Gap_ev 7.804

PM7_Global_Hardness_ev 3.902

PM7_Global_Softness_ev 0.25627883136852897

PM7_Chemical_Potential_ev -5.09

PM7_Electronigativity_ev 5.09

PM7_Back_Donation_Energy_ev -0.9755

PM7_Electrophilicity_ev 3.3198487954894924

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

SMILES c1cc(c(cc1c2c3c(cc(cc3OC4C(C(C(C(O4)COC5C(C(CO5)(CO)O)O)O)O)O)OC)oc(=O)c2)O)O

Canonical_SMILES OC[C@]1(O)CO[C@@H]([C@H]1O)OC[C@H]1O[C@@H](Oc2cc(OC)cc3c2c(cc(=O)o3)c2ccc(c(c2)O)O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C27H30O15/c1-37-12-5-16-20(13(7-19(31)40-16)11-2-3-14(29)15(30)4-11)17(6-12)41-25-23(34)22(33)21(32)18(42-25)8-38-26-24(35)27(36,9-28)10-39-26/h2-7,18,21-26,28-30,32-36H,8-10H2,1H3

InChI_3D 1S/C27H30O15/c1-37-12-5-16-20(13(7-19(31)40-16)11-2-3-14(29)15(30)4-11)17(6-12)41-25-23(34)22(33)21(32)18(42-25)8-38-26-24(35)27(36,9-28)10-39-26/h2-7,18,21-26,28-30,32-36H,8-10H2,1H3/t18-,21-,22+,23+,24-,25-,26+,27+/m1/s1

AuxInfo 1/0/N:25,1,2,3,4,5,13,26,27,16,6,11,14,9,10,8,12,21,15,7,18,17,19,20,22,23,24,39,32,33,28,35,34,36,37,38,41,42,30,29,40,31/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;;s6s7d13;s13;;;s17;s17;;s18;s19;s20;s16s20;;s21;s24;d15;s8s15;s16s23;s21s22;s9;s10;s17;s18;s19;s20;s24;s27;s12s22;s11s25;s23s26;s1;s2;s3;s4;s5;s13;s16;s16;s17;s18;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s27;s27;s32;s33;s34;s35;s36;s37;s38;s39;/rC:1.7311,-2.7521,0;1.724,-3.7521,0;3.4662,-2.7594,0;.868,1.5138,0;;2.5978,-2.2532,0;1.736,-.0012,0;1.7374,1.0057,0;2.5924,-4.2583,0;3.4679,-3.7646,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;.2647,-10.0662,0;-1.9827,-3.4813,0;-1.3456,-4.2521,0;-1.6392,-2.5422,0;.6112,-8.4817,0;-.3549,-4.082,0;-.6485,-2.372,0;-.3838,-8.5819,0;1.0121,-9.3995,0;-1.732,1.0005,0;-.3661,-5.8319,0;2.033,-10.8208,0;4.3446,1.5014,0;2.6052,1.5109,0;-.602,-9.5582,0;-.0013,-3.1411,0;2.5852,-5.2583,0;4.3318,-4.2682,0;-3.4952,-2.6011,0;-2.8667,-5.1174,0;-1.6331,-.7922,0;2.2788,-7.9512,0;1.8812,-8.9049,0;2.6164,-11.633,0;.8675,-1.4978,0;-.8675,1.5031,0;-.3725,-6.8319,0;1.2991,-2.5003,0;1.2896,-3.9996,0;3.8995,-2.51,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;-.0316,-10.469,0;.6345,-10.4028,0;-2.3062,-3.8626,0;-1.1771,-4.7229,0;-2.1314,-2.4541,0;.5098,-7.9921,0;.1368,-4.1729,0;-.8184,-1.9017,0;-.8806,-8.5254,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;-.8661,-5.8287,0;.1339,-5.8352,0;1.6269,-11.1125,0;2.4391,-10.5291,0;3.0165,-5.5114,0;4.7659,-4.02,0;-3.9291,-2.8495,0;-2.8699,-5.6174,0;-2.0653,-.5407,0;2.3858,-7.4628,0;2.3126,-9.1576,0;2.4106,-12.0887,0;

Duplicates ChEBI189136_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189136_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189136_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189136_s0.sdf

Formula	C₂₇H₃₀O₁₅
MW	594.52
InChIKey	KNCNSYQYJUBLPW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	15
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-1.64
logP	-1.4766
PSA	238.2
MR	139.056
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-545.86845
PM7_Total_Energy_ev	-8148.77058
PM7_Electronic_Energy_ev	-83628.47897
PM7_Dipole_Debye	3.94255
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.992
PM7_LUMO_Energy_ev	-1.188
PM7_COSMO_Area_square_ang	483.7
PM7_COSMO_Volue_cubic_ang	653.68
PM7_Electron_Affinity_ev	1.188
PM7_Ionization_Energy_ev	8.992
PM7_Energy_Gap_ev	7.804
PM7_Global_Hardness_ev	3.902
PM7_Global_Softness_ev	0.25627883136852897
PM7_Chemical_Potential_ev	-5.09
PM7_Electronigativity_ev	5.09
PM7_Back_Donation_Energy_ev	-0.9755
PM7_Electrophilicity_ev	3.3198487954894924
OPENEYE_Name	5-[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-[[(2~{S},3~{S},4~{S})-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-4-(3,4-dihydroxyphenyl)-7-methoxy-chromen-2-one
SMILES	c1cc(c(cc1c2c3c(cc(cc3OC4C(C(C(C(O4)COC5C(C(CO5)(CO)O)O)O)O)O)OC)oc(=O)c2)O)O
Canonical_SMILES	OC[C@]1(O)CO[C@@H]([C@H]1O)OC[C@H]1O[C@@H](Oc2cc(OC)cc3c2c(cc(=O)o3)c2ccc(c(c2)O)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C27H30O15/c1-37-12-5-16-20(13(7-19(31)40-16)11-2-3-14(29)15(30)4-11)17(6-12)41-25-23(34)22(33)21(32)18(42-25)8-38-26-24(35)27(36,9-28)10-39-26/h2-7,18,21-26,28-30,32-36H,8-10H2,1H3
InChI_3D	1S/C27H30O15/c1-37-12-5-16-20(13(7-19(31)40-16)11-2-3-14(29)15(30)4-11)17(6-12)41-25-23(34)22(33)21(32)18(42-25)8-38-26-24(35)27(36,9-28)10-39-26/h2-7,18,21-26,28-30,32-36H,8-10H2,1H3/t18-,21-,22+,23+,24-,25-,26+,27+/m1/s1
AuxInfo	1/0/N:25,1,2,3,4,5,13,26,27,16,6,11,14,9,10,8,12,21,15,7,18,17,19,20,22,23,24,39,32,33,28,35,34,36,37,38,41,42,30,29,40,31/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;;s6s7d13;s13;;;s17;s17;;s18;s19;s20;s16s20;;s21;s24;d15;s8s15;s16s23;s21s22;s9;s10;s17;s18;s19;s20;s24;s27;s12s22;s11s25;s23s26;s1;s2;s3;s4;s5;s13;s16;s16;s17;s18;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s27;s27;s32;s33;s34;s35;s36;s37;s38;s39;/rC:1.7311,-2.7521,0;1.724,-3.7521,0;3.4662,-2.7594,0;.868,1.5138,0;;2.5978,-2.2532,0;1.736,-.0012,0;1.7374,1.0057,0;2.5924,-4.2583,0;3.4679,-3.7646,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;.2647,-10.0662,0;-1.9827,-3.4813,0;-1.3456,-4.2521,0;-1.6392,-2.5422,0;.6112,-8.4817,0;-.3549,-4.082,0;-.6485,-2.372,0;-.3838,-8.5819,0;1.0121,-9.3995,0;-1.732,1.0005,0;-.3661,-5.8319,0;2.033,-10.8208,0;4.3446,1.5014,0;2.6052,1.5109,0;-.602,-9.5582,0;-.0013,-3.1411,0;2.5852,-5.2583,0;4.3318,-4.2682,0;-3.4952,-2.6011,0;-2.8667,-5.1174,0;-1.6331,-.7922,0;2.2788,-7.9512,0;1.8812,-8.9049,0;2.6164,-11.633,0;.8675,-1.4978,0;-.8675,1.5031,0;-.3725,-6.8319,0;1.2991,-2.5003,0;1.2896,-3.9996,0;3.8995,-2.51,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;-.0316,-10.469,0;.6345,-10.4028,0;-2.3062,-3.8626,0;-1.1771,-4.7229,0;-2.1314,-2.4541,0;.5098,-7.9921,0;.1368,-4.1729,0;-.8184,-1.9017,0;-.8806,-8.5254,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;-.8661,-5.8287,0;.1339,-5.8352,0;1.6269,-11.1125,0;2.4391,-10.5291,0;3.0165,-5.5114,0;4.7659,-4.02,0;-3.9291,-2.8495,0;-2.8699,-5.6174,0;-2.0653,-.5407,0;2.3858,-7.4628,0;2.3126,-9.1576,0;2.4106,-12.0887,0;
Duplicates	ChEBI189136_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189136_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189136_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189136_s0.sdf