CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185215_s0 (99870)

Formula C₂₄H₁₈O₇

MW 418.4

InChIKey CUIRGMIYSYUUIL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.32

logP 3.8461

PSA 124.29

MR 113.179

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.18306

PM7_Total_Energy_ev -5256.95201

PM7_Electronic_Energy_ev -42837.80648

PM7_Dipole_Debye 3.52761

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.85

PM7_LUMO_Energy_ev -1.051

PM7_COSMO_Area_square_ang 399.2

PM7_COSMO_Volue_cubic_ang 469.36

PM7_Electron_Affinity_ev 1.051

PM7_Ionization_Energy_ev 8.85

PM7_Energy_Gap_ev 7.799

PM7_Global_Hardness_ev 3.8995

PM7_Global_Softness_ev 0.25644313373509425

PM7_Chemical_Potential_ev -4.9505

PM7_Electronigativity_ev 4.9505

PM7_Back_Donation_Energy_ev -0.974875

PM7_Electrophilicity_ev 3.1423836709834596

OPENEYE_Name (4~{R})-8-[(~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-5,7-dihydroxy-4-phenyl-chroman-2-one

SMILES c1ccc(cc1)C2c3c(c(c(cc3O)O)C(=O)C=Cc4ccc(c(c4)O)O)OC(=O)C2

Canonical_SMILES O=C1Oc2c(C(=O)/C=C/c3ccc(c(c3)O)O)c(O)cc(c2[C@H](C1)c1ccccc1)O

InChI 1/C24H18O7/c25-16-8-6-13(10-18(16)27)7-9-17(26)23-20(29)12-19(28)22-15(11-21(30)31-24(22)23)14-4-2-1-3-5-14/h1-10,12,15,25,27-29H,11H2

InChI_3D 1S/C24H18O7/c25-16-8-6-13(10-18(16)27)7-9-17(26)23-20(29)12-19(28)22-15(11-21(30)31-24(22)23)14-4-2-1-3-5-14/h1-10,12,15,25,27-29H,11H2/b9-7+/t15-/m1/s1

AuxInfo 1/0/N:1,2,3,5,6,4,20,7,21,8,23,9,10,12,24,15,22,16,18,17,19,13,11,14,28,26,29,31,30,25,27/E:(2,3)(4,5)/rA:49cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;s4d8;;d5s6;;d11s13;s7;s8d15;d9s11;s9d13;;s10;w20;s11s21;s19;s12s13s23;d19;d22;s14s19;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s21;s23;s23;s24;s28;s29;s30;s31;/rC:5.0105,-3.3915,0;4.0257,-3.5649,0;5.3583,-2.4539,0;2.6001,5.5144,0;3.382,-2.7928,0;4.7146,-1.6818,0;3.4638,6.0185,0;3.4704,4.0134,0;;2.599,4.5144,0;.868,1.5138,0;3.7232,-1.8474,0;1.736,-.0012,0;1.7374,1.0057,0;4.3352,5.5175,0;4.343,4.5124,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;1.7331,4.0141,0;1.7335,3.0141,0;.8676,2.5138,0;3.4761,-.0036,0;2.6026,-.5032,0;4.3446,1.5014,0;.0014,3.0135,0;2.6052,1.5109,0;5.1989,6.0216,0;5.2099,4.0139,0;-.8675,1.5031,0;.8675,-1.4978,0;5.3307,-3.7756,0;3.8538,-4.0344,0;5.8511,-2.3694,0;2.1666,5.7637,0;2.8896,-2.8795,0;4.8885,-1.213,0;3.4622,6.5185,0;3.4699,3.5134,0;-.4327,-.2506,0;1.3,4.264,0;2.1666,2.7643,0;3.9687,.0821,0;3.6456,-.474,0;2.2803,-.8855,0;5.1965,6.5216,0;5.6424,4.2647,0;-1.2998,1.2518,0;1.3004,-1.748,0;

Duplicates ChEBI185215_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185215_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185215_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185215_s0.sdf

Formula	C₂₄H₁₈O₇
MW	418.4
InChIKey	CUIRGMIYSYUUIL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.32
logP	3.8461
PSA	124.29
MR	113.179
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.18306
PM7_Total_Energy_ev	-5256.95201
PM7_Electronic_Energy_ev	-42837.80648
PM7_Dipole_Debye	3.52761
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.85
PM7_LUMO_Energy_ev	-1.051
PM7_COSMO_Area_square_ang	399.2
PM7_COSMO_Volue_cubic_ang	469.36
PM7_Electron_Affinity_ev	1.051
PM7_Ionization_Energy_ev	8.85
PM7_Energy_Gap_ev	7.799
PM7_Global_Hardness_ev	3.8995
PM7_Global_Softness_ev	0.25644313373509425
PM7_Chemical_Potential_ev	-4.9505
PM7_Electronigativity_ev	4.9505
PM7_Back_Donation_Energy_ev	-0.974875
PM7_Electrophilicity_ev	3.1423836709834596
OPENEYE_Name	(4~{R})-8-[(~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-5,7-dihydroxy-4-phenyl-chroman-2-one
SMILES	c1ccc(cc1)C2c3c(c(c(cc3O)O)C(=O)C=Cc4ccc(c(c4)O)O)OC(=O)C2
Canonical_SMILES	O=C1Oc2c(C(=O)/C=C/c3ccc(c(c3)O)O)c(O)cc(c2[C@H](C1)c1ccccc1)O
InChI	1/C24H18O7/c25-16-8-6-13(10-18(16)27)7-9-17(26)23-20(29)12-19(28)22-15(11-21(30)31-24(22)23)14-4-2-1-3-5-14/h1-10,12,15,25,27-29H,11H2
InChI_3D	1S/C24H18O7/c25-16-8-6-13(10-18(16)27)7-9-17(26)23-20(29)12-19(28)22-15(11-21(30)31-24(22)23)14-4-2-1-3-5-14/h1-10,12,15,25,27-29H,11H2/b9-7+/t15-/m1/s1
AuxInfo	1/0/N:1,2,3,5,6,4,20,7,21,8,23,9,10,12,24,15,22,16,18,17,19,13,11,14,28,26,29,31,30,25,27/E:(2,3)(4,5)/rA:49cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;s4d8;;d5s6;;d11s13;s7;s8d15;d9s11;s9d13;;s10;w20;s11s21;s19;s12s13s23;d19;d22;s14s19;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s21;s23;s23;s24;s28;s29;s30;s31;/rC:5.0105,-3.3915,0;4.0257,-3.5649,0;5.3583,-2.4539,0;2.6001,5.5144,0;3.382,-2.7928,0;4.7146,-1.6818,0;3.4638,6.0185,0;3.4704,4.0134,0;;2.599,4.5144,0;.868,1.5138,0;3.7232,-1.8474,0;1.736,-.0012,0;1.7374,1.0057,0;4.3352,5.5175,0;4.343,4.5124,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;1.7331,4.0141,0;1.7335,3.0141,0;.8676,2.5138,0;3.4761,-.0036,0;2.6026,-.5032,0;4.3446,1.5014,0;.0014,3.0135,0;2.6052,1.5109,0;5.1989,6.0216,0;5.2099,4.0139,0;-.8675,1.5031,0;.8675,-1.4978,0;5.3307,-3.7756,0;3.8538,-4.0344,0;5.8511,-2.3694,0;2.1666,5.7637,0;2.8896,-2.8795,0;4.8885,-1.213,0;3.4622,6.5185,0;3.4699,3.5134,0;-.4327,-.2506,0;1.3,4.264,0;2.1666,2.7643,0;3.9687,.0821,0;3.6456,-.474,0;2.2803,-.8855,0;5.1965,6.5216,0;5.6424,4.2647,0;-1.2998,1.2518,0;1.3004,-1.748,0;
Duplicates	ChEBI185215_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185215_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185215_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185215_s0.sdf