CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185938 (100519)

Formula C₂₅H₂₄O₇

MW 436.46

InChIKey JPVGMUKLJFGCKP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.42

logP 4.4209

PSA 94.45

MR 118.477

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.67481

PM7_Total_Energy_ev -5460.13659

PM7_Electronic_Energy_ev -47845.75301

PM7_Dipole_Debye 3.42008

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.36

PM7_LUMO_Energy_ev -0.831

PM7_COSMO_Area_square_ang 422.34

PM7_COSMO_Volue_cubic_ang 502.29

PM7_Electron_Affinity_ev 0.831

PM7_Ionization_Energy_ev 8.36

PM7_Energy_Gap_ev 7.529

PM7_Global_Hardness_ev 3.7645

PM7_Global_Softness_ev 0.26563952716164163

PM7_Chemical_Potential_ev -4.5955

PM7_Electronigativity_ev 4.5955

PM7_Back_Donation_Energy_ev -0.941125

PM7_Electrophilicity_ev 2.804970148758135

OPENEYE_Name (2~{S})-5-hydroxy-6-[(2-hydroxy-5-methoxy-phenyl)methyl]-7,8-dimethoxy-2-phenyl-chroman-4-one

SMILES c1ccc(cc1)C2CC(=O)c3c(c(c(c(c3O)Cc4cc(ccc4O)OC)OC)OC)O2

Canonical_SMILES COc1ccc(c(c1)Cc1c(O)c2C(=O)C[C@H](Oc2c(c1OC)OC)c1ccccc1)O

InChI 1/C25H24O7/c1-29-16-9-10-18(26)15(11-16)12-17-22(28)21-19(27)13-20(14-7-5-4-6-8-14)32-24(21)25(31-3)23(17)30-2/h4-11,20,26,28H,12-13H2,1-3H3

InChI_3D 1S/C25H24O7/c1-29-16-9-10-18(26)15(11-16)12-17-22(28)21-19(27)13-20(14-7-5-4-6-8-14)32-24(21)25(31-3)23(17)30-2/h4-11,20,26,28H,12-13H2,1-3H3/t20-/m0/s1

AuxInfo 1/0/N:22,23,24,1,2,3,4,5,6,7,8,25,20,10,11,14,12,15,19,21,9,16,17,13,18,28,26,29,30,31,32,27/E:(5,6)(7,8)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d4s5;s8;;d9;s6d8;s7d11;s9d12;s12;s13d17;s9;s19;s10s20;;;;s11s12;d19;s13s21;s15;s16;s14s22;s17s23;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s28;s29;/rC:4.5146,3.8295,0;5.1576,3.0636,0;3.5288,3.6613,0;4.8112,2.1199,0;3.1825,2.7177,0;-3.4701,-1.9998,0;-2.6004,-2.5037,0;-2.6004,-.4986,0;1.736,-.0012,0;3.8219,1.9422,0;-1.7306,-1.0025,0;;1.7374,1.0057,0;-3.4657,-.9998,0;-1.7262,-2.0076,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-4.3295,.5015,0;-2.3827,1.3736,0;.0014,3.0135,0;-.8653,-.5013,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8609,-2.5089,0;.8675,-1.4978,0;-4.331,-.4985,0;-1.5182,1.8762,0;.8676,2.5138,0;4.6869,4.2989,0;5.6501,3.1498,0;3.209,4.0457,0;5.1327,1.737,0;2.6896,2.6336,0;-3.9039,-2.2486,0;-2.6026,-3.0037,0;-2.6003,.0014,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-4.8295,.5022,0;-3.8295,.5007,0;-4.3287,1.0015,0;-2.1314,.9413,0;-2.634,1.8058,0;-2.8149,1.1223,0;-.2484,2.5804,0;-.4317,3.2633,0;.2513,3.4466,0;-1.1159,-.0686,0;-.6147,-.9339,0;-.8617,-3.0089,0;1.3004,-1.748,0;

Duplicates ChEBI185938

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185938.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185938.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185938.sdf

Formula	C₂₅H₂₄O₇
MW	436.46
InChIKey	JPVGMUKLJFGCKP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.42
logP	4.4209
PSA	94.45
MR	118.477
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.67481
PM7_Total_Energy_ev	-5460.13659
PM7_Electronic_Energy_ev	-47845.75301
PM7_Dipole_Debye	3.42008
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.36
PM7_LUMO_Energy_ev	-0.831
PM7_COSMO_Area_square_ang	422.34
PM7_COSMO_Volue_cubic_ang	502.29
PM7_Electron_Affinity_ev	0.831
PM7_Ionization_Energy_ev	8.36
PM7_Energy_Gap_ev	7.529
PM7_Global_Hardness_ev	3.7645
PM7_Global_Softness_ev	0.26563952716164163
PM7_Chemical_Potential_ev	-4.5955
PM7_Electronigativity_ev	4.5955
PM7_Back_Donation_Energy_ev	-0.941125
PM7_Electrophilicity_ev	2.804970148758135
OPENEYE_Name	(2~{S})-5-hydroxy-6-[(2-hydroxy-5-methoxy-phenyl)methyl]-7,8-dimethoxy-2-phenyl-chroman-4-one
SMILES	c1ccc(cc1)C2CC(=O)c3c(c(c(c(c3O)Cc4cc(ccc4O)OC)OC)OC)O2
Canonical_SMILES	COc1ccc(c(c1)Cc1c(O)c2C(=O)C[C@H](Oc2c(c1OC)OC)c1ccccc1)O
InChI	1/C25H24O7/c1-29-16-9-10-18(26)15(11-16)12-17-22(28)21-19(27)13-20(14-7-5-4-6-8-14)32-24(21)25(31-3)23(17)30-2/h4-11,20,26,28H,12-13H2,1-3H3
InChI_3D	1S/C25H24O7/c1-29-16-9-10-18(26)15(11-16)12-17-22(28)21-19(27)13-20(14-7-5-4-6-8-14)32-24(21)25(31-3)23(17)30-2/h4-11,20,26,28H,12-13H2,1-3H3/t20-/m0/s1
AuxInfo	1/0/N:22,23,24,1,2,3,4,5,6,7,8,25,20,10,11,14,12,15,19,21,9,16,17,13,18,28,26,29,30,31,32,27/E:(5,6)(7,8)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d4s5;s8;;d9;s6d8;s7d11;s9d12;s12;s13d17;s9;s19;s10s20;;;;s11s12;d19;s13s21;s15;s16;s14s22;s17s23;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s28;s29;/rC:4.5146,3.8295,0;5.1576,3.0636,0;3.5288,3.6613,0;4.8112,2.1199,0;3.1825,2.7177,0;-3.4701,-1.9998,0;-2.6004,-2.5037,0;-2.6004,-.4986,0;1.736,-.0012,0;3.8219,1.9422,0;-1.7306,-1.0025,0;;1.7374,1.0057,0;-3.4657,-.9998,0;-1.7262,-2.0076,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-4.3295,.5015,0;-2.3827,1.3736,0;.0014,3.0135,0;-.8653,-.5013,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8609,-2.5089,0;.8675,-1.4978,0;-4.331,-.4985,0;-1.5182,1.8762,0;.8676,2.5138,0;4.6869,4.2989,0;5.6501,3.1498,0;3.209,4.0457,0;5.1327,1.737,0;2.6896,2.6336,0;-3.9039,-2.2486,0;-2.6026,-3.0037,0;-2.6003,.0014,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-4.8295,.5022,0;-3.8295,.5007,0;-4.3287,1.0015,0;-2.1314,.9413,0;-2.634,1.8058,0;-2.8149,1.1223,0;-.2484,2.5804,0;-.4317,3.2633,0;.2513,3.4466,0;-1.1159,-.0686,0;-.6147,-.9339,0;-.8617,-3.0089,0;1.3004,-1.748,0;
Duplicates	ChEBI185938
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185938.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185938.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185938.sdf