CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186379_s0 (100916)

Formula C₂₈H₂₄O₁₅

MW 600.49

InChIKey STMNAPXMGWBZSF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 15

HB_Donor 9

HB_Acceptor 11

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -1.74

logP 0.737

PSA 257.04

MR 143.842

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -531.02835

PM7_Total_Energy_ev -8191.01937

PM7_Electronic_Energy_ev -82475.03881

PM7_Dipole_Debye 8.25738

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.398

PM7_LUMO_Energy_ev -1.105

PM7_COSMO_Area_square_ang 463.81

PM7_COSMO_Volue_cubic_ang 635.08

PM7_Electron_Affinity_ev 1.105

PM7_Ionization_Energy_ev 9.398

PM7_Energy_Gap_ev 8.293

PM7_Global_Hardness_ev 4.1465

PM7_Global_Softness_ev 0.2411672494875196

PM7_Chemical_Potential_ev -5.2515

PM7_Electronigativity_ev 5.2515

PM7_Back_Donation_Energy_ev -1.036625

PM7_Electrophilicity_ev 3.325485620402749

OPENEYE_Name [(2~{R},3~{R},4~{S},5~{S},6~{S})-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate

SMILES c1cc(ccc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)COC(=O)c5cc(c(c(c5)O)O)O)O)O)O)O

Canonical_SMILES Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@@H]([C@@H]([C@@H]1O)O)O)O

InChI 1/C28H24O15/c29-12-3-1-10(2-4-12)25-26(22(36)19-14(31)7-13(30)8-17(19)41-25)43-28-24(38)23(37)21(35)18(42-28)9-40-27(39)11-5-15(32)20(34)16(33)6-11/h1-8,18,21,23-24,28-35,37-38H,9H2

InChI_3D 1S/C28H24O15/c29-12-3-1-10(2-4-12)25-26(22(36)19-14(31)7-13(30)8-17(19)41-25)43-28-24(38)23(37)21(35)18(42-28)9-40-27(39)11-5-15(32)20(34)16(33)6-11/h1-8,18,21,23-24,28-35,37-38H,9H2/t18-,21+,23+,24+,28+/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,8,7,28,9,11,13,16,17,14,15,12,26,10,18,24,20,23,25,19,21,22,27,33,36,37,34,35,38,40,29,39,41,30,43,31,32,42/E:(1,2)(3,4)(5,6)(15,16)(32,33)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;s1d2;;d5s6;d7s10;s3d4;s5;d6;s7d8;s8d10;d14s15;s9;s10;d19s20;s11;;s23;s23;s24;s25;s26;d20;d22;s12s19;s26s27;s13;s14;s15;s16;s17;s18;s23;s24;s25;s21s27;s22s28;s1;s2;s3;s4;s5;s6;s7;s8;s23;s24;s25;s26;s27;s28;s28;s33;s34;s35;s36;s37;s38;s39;s40;s41;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;11.019,-.0106,0;9.7017,1.1186,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;10.0366,.1763,0;1.7374,1.0057,0;6.088,2.5025,0;11.6732,.7526,0;10.3559,1.8817,0;0,1.0057,0;.868,-.4978,0;11.345,1.7026,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;9.3857,-.583,0;5.2766,-3.5934,0;6.263,-3.4291,0;4.6366,-2.8249,0;6.613,-2.4868,0;4.9866,-1.8826,0;7.752,-1.1582,0;2.5998,-1.5032,0;9.7178,-1.5262,0;2.6052,1.5109,0;5.9766,-1.7088,0;6.9552,3.0005,0;12.6556,.5656,0;10.0211,2.824,0;-.8675,1.5031,0;.8675,-1.4978,0;11.9958,2.4618,0;3.7561,-4.4598,0;6.248,-5.179,0;3.7734,-2.3201,0;4.9893,-.8827,0;8.4028,-.3989,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;11.1843,-.4825,0;9.2101,1.2099,0;.8678,2.0138,0;-.4327,-.2506,0;5.444,-4.0645,0;6.7547,-3.5197,0;4.3134,-3.2064,0;7.0439,-2.7405,0;4.4946,-1.7935,0;8.1316,-1.4836,0;7.3724,-.8328,0;6.9563,3.5005,0;12.8202,.0935,0;10.3454,3.2046,0;-1.2998,1.2518,0;1.3004,-1.748,0;12.4873,2.3698,0;3.7533,-4.9598,0;6.6789,-5.4327,0;3.339,-2.5676,0;

Duplicates ChEBI186379_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186379_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186379_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186379_s0.sdf

Formula	C₂₈H₂₄O₁₅
MW	600.49
InChIKey	STMNAPXMGWBZSF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	15
HB_Donor	9
HB_Acceptor	11
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-1.74
logP	0.737
PSA	257.04
MR	143.842
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-531.02835
PM7_Total_Energy_ev	-8191.01937
PM7_Electronic_Energy_ev	-82475.03881
PM7_Dipole_Debye	8.25738
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.398
PM7_LUMO_Energy_ev	-1.105
PM7_COSMO_Area_square_ang	463.81
PM7_COSMO_Volue_cubic_ang	635.08
PM7_Electron_Affinity_ev	1.105
PM7_Ionization_Energy_ev	9.398
PM7_Energy_Gap_ev	8.293
PM7_Global_Hardness_ev	4.1465
PM7_Global_Softness_ev	0.2411672494875196
PM7_Chemical_Potential_ev	-5.2515
PM7_Electronigativity_ev	5.2515
PM7_Back_Donation_Energy_ev	-1.036625
PM7_Electrophilicity_ev	3.325485620402749
OPENEYE_Name	[(2~{R},3~{R},4~{S},5~{S},6~{S})-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate
SMILES	c1cc(ccc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)COC(=O)c5cc(c(c(c5)O)O)O)O)O)O)O
Canonical_SMILES	Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@@H]([C@@H]([C@@H]1O)O)O)O
InChI	1/C28H24O15/c29-12-3-1-10(2-4-12)25-26(22(36)19-14(31)7-13(30)8-17(19)41-25)43-28-24(38)23(37)21(35)18(42-28)9-40-27(39)11-5-15(32)20(34)16(33)6-11/h1-8,18,21,23-24,28-35,37-38H,9H2
InChI_3D	1S/C28H24O15/c29-12-3-1-10(2-4-12)25-26(22(36)19-14(31)7-13(30)8-17(19)41-25)43-28-24(38)23(37)21(35)18(42-28)9-40-27(39)11-5-15(32)20(34)16(33)6-11/h1-8,18,21,23-24,28-35,37-38H,9H2/t18-,21+,23+,24+,28+/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,8,7,28,9,11,13,16,17,14,15,12,26,10,18,24,20,23,25,19,21,22,27,33,36,37,34,35,38,40,29,39,41,30,43,31,32,42/E:(1,2)(3,4)(5,6)(15,16)(32,33)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;s1d2;;d5s6;d7s10;s3d4;s5;d6;s7d8;s8d10;d14s15;s9;s10;d19s20;s11;;s23;s23;s24;s25;s26;d20;d22;s12s19;s26s27;s13;s14;s15;s16;s17;s18;s23;s24;s25;s21s27;s22s28;s1;s2;s3;s4;s5;s6;s7;s8;s23;s24;s25;s26;s27;s28;s28;s33;s34;s35;s36;s37;s38;s39;s40;s41;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;11.019,-.0106,0;9.7017,1.1186,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;10.0366,.1763,0;1.7374,1.0057,0;6.088,2.5025,0;11.6732,.7526,0;10.3559,1.8817,0;0,1.0057,0;.868,-.4978,0;11.345,1.7026,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;9.3857,-.583,0;5.2766,-3.5934,0;6.263,-3.4291,0;4.6366,-2.8249,0;6.613,-2.4868,0;4.9866,-1.8826,0;7.752,-1.1582,0;2.5998,-1.5032,0;9.7178,-1.5262,0;2.6052,1.5109,0;5.9766,-1.7088,0;6.9552,3.0005,0;12.6556,.5656,0;10.0211,2.824,0;-.8675,1.5031,0;.8675,-1.4978,0;11.9958,2.4618,0;3.7561,-4.4598,0;6.248,-5.179,0;3.7734,-2.3201,0;4.9893,-.8827,0;8.4028,-.3989,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;11.1843,-.4825,0;9.2101,1.2099,0;.8678,2.0138,0;-.4327,-.2506,0;5.444,-4.0645,0;6.7547,-3.5197,0;4.3134,-3.2064,0;7.0439,-2.7405,0;4.4946,-1.7935,0;8.1316,-1.4836,0;7.3724,-.8328,0;6.9563,3.5005,0;12.8202,.0935,0;10.3454,3.2046,0;-1.2998,1.2518,0;1.3004,-1.748,0;12.4873,2.3698,0;3.7533,-4.9598,0;6.6789,-5.4327,0;3.339,-2.5676,0;
Duplicates	ChEBI186379_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186379_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186379_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186379_s0.sdf