CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185695 (100294)

Formula C₂₈H₂₂O₇

MW 470.48

InChIKey QNVPSFXWYIBJBF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.97

logP 5.6534

PSA 106.2

MR 132.857

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.62971

PM7_Total_Energy_ev -5799.49326

PM7_Electronic_Energy_ev -49715.18298

PM7_Dipole_Debye 5.69794

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.957

PM7_LUMO_Energy_ev -1.247

PM7_COSMO_Area_square_ang 474.39

PM7_COSMO_Volue_cubic_ang 546.73

PM7_Electron_Affinity_ev 1.247

PM7_Ionization_Energy_ev 8.957

PM7_Energy_Gap_ev 7.71

PM7_Global_Hardness_ev 3.855

PM7_Global_Softness_ev 0.2594033722438392

PM7_Chemical_Potential_ev -5.102

PM7_Electronigativity_ev 5.102

PM7_Back_Donation_Energy_ev -0.96375

PM7_Electrophilicity_ev 3.37618728923476

OPENEYE_Name (~{E})-1-[2,6-dihydroxy-4,5-dimethoxy-7-[(~{E})-3-phenylprop-2-enoyl]benzofuran-3-yl]-3-phenyl-prop-2-en-1-one

SMILES c1ccc(cc1)C=CC(=O)c2c3c(c(c(c(c3OC)OC)O)C(=O)C=Cc4ccccc4)oc2O

Canonical_SMILES COc1c(OC)c(O)c(c2c1c(C(=O)/C=C/c1ccccc1)c(o2)O)C(=O)/C=C/c1ccccc1

InChI 1/C28H22O7/c1-33-26-23-21(19(29)15-13-17-9-5-3-6-10-17)28(32)35-25(23)22(24(31)27(26)34-2)20(30)16-14-18-11-7-4-8-12-18/h3-16,31-32H,1-2H3

InChI_3D 1S/C28H22O7/c1-33-26-23-21(19(29)15-13-17-9-5-3-6-10-17)28(32)35-25(23)22(24(31)27(26)34-2)20(30)16-14-18-11-7-4-8-12-18/h3-16,31-32H,1-2H3/b15-13+,16-14+

AuxInfo 1/0/N:27,28,1,2,3,4,5,6,7,8,9,10,21,22,23,24,12,13,25,26,14,15,11,18,16,17,19,20,29,30,32,33,34,35,31/E:(5,6)(7,8)(9,10)(11,12)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;s11;;d11s15;s11;d15;d17s18;d14;s12;s13;w21;w22;s14s23;s15s24;;;d25;d26;s16s20;s18;s20;s17s27;s19s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s22;s23;s24;s27;s27;s27;s28;s28;s28;s32;s33;/rC:7.2345,-3.0486,0;4.3411,5.519,0;6.9282,-2.0966,0;6.5674,-3.7937,0;4.344,4.519,0;3.4765,6.0215,0;5.945,-1.8876,0;5.5842,-3.5847,0;3.4735,4.0164,0;2.606,5.5189,0;1.736,-.0012,0;5.268,-2.6306,0;2.6001,4.5138,0;2.6938,-.3125,0;.868,1.5138,0;1.736,1.0058,0;.868,-.4978,0;0,1.0058,0;;3.2858,.5023,0;4.2899,-2.4226,0;1.734,4.0138,0;3.9809,-1.4715,0;1.734,3.0138,0;3.0028,-1.2636,0;.868,2.5138,0;.0012,-1.9973,0;-1.732,-.0025,0;2.3336,-2.0067,0;.002,3.0138,0;2.6938,1.3169,0;-.8675,1.5032,0;4.2858,.5024,0;.8675,-1.4978,0;-.8653,-.5013,0;7.7235,-3.1526,0;4.7741,5.769,0;7.2634,-1.7256,0;6.7226,-4.269,0;4.7774,4.2696,0;3.4772,6.5215,0;5.7919,-1.4116,0;5.2507,-3.9572,0;3.475,3.5164,0;2.1737,5.7702,0;3.9553,-2.7942,0;1.301,4.2638,0;4.3155,-1.1,0;2.167,2.7638,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;-.869,2.0032,0;4.5358,.9354,0;

Duplicates ChEBI185695

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185695.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185695.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185695.sdf

Formula	C₂₈H₂₂O₇
MW	470.48
InChIKey	QNVPSFXWYIBJBF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.97
logP	5.6534
PSA	106.2
MR	132.857
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.62971
PM7_Total_Energy_ev	-5799.49326
PM7_Electronic_Energy_ev	-49715.18298
PM7_Dipole_Debye	5.69794
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.957
PM7_LUMO_Energy_ev	-1.247
PM7_COSMO_Area_square_ang	474.39
PM7_COSMO_Volue_cubic_ang	546.73
PM7_Electron_Affinity_ev	1.247
PM7_Ionization_Energy_ev	8.957
PM7_Energy_Gap_ev	7.71
PM7_Global_Hardness_ev	3.855
PM7_Global_Softness_ev	0.2594033722438392
PM7_Chemical_Potential_ev	-5.102
PM7_Electronigativity_ev	5.102
PM7_Back_Donation_Energy_ev	-0.96375
PM7_Electrophilicity_ev	3.37618728923476
OPENEYE_Name	(~{E})-1-[2,6-dihydroxy-4,5-dimethoxy-7-[(~{E})-3-phenylprop-2-enoyl]benzofuran-3-yl]-3-phenyl-prop-2-en-1-one
SMILES	c1ccc(cc1)C=CC(=O)c2c3c(c(c(c(c3OC)OC)O)C(=O)C=Cc4ccccc4)oc2O
Canonical_SMILES	COc1c(OC)c(O)c(c2c1c(C(=O)/C=C/c1ccccc1)c(o2)O)C(=O)/C=C/c1ccccc1
InChI	1/C28H22O7/c1-33-26-23-21(19(29)15-13-17-9-5-3-6-10-17)28(32)35-25(23)22(24(31)27(26)34-2)20(30)16-14-18-11-7-4-8-12-18/h3-16,31-32H,1-2H3
InChI_3D	1S/C28H22O7/c1-33-26-23-21(19(29)15-13-17-9-5-3-6-10-17)28(32)35-25(23)22(24(31)27(26)34-2)20(30)16-14-18-11-7-4-8-12-18/h3-16,31-32H,1-2H3/b15-13+,16-14+
AuxInfo	1/0/N:27,28,1,2,3,4,5,6,7,8,9,10,21,22,23,24,12,13,25,26,14,15,11,18,16,17,19,20,29,30,32,33,34,35,31/E:(5,6)(7,8)(9,10)(11,12)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;s11;;d11s15;s11;d15;d17s18;d14;s12;s13;w21;w22;s14s23;s15s24;;;d25;d26;s16s20;s18;s20;s17s27;s19s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s22;s23;s24;s27;s27;s27;s28;s28;s28;s32;s33;/rC:7.2345,-3.0486,0;4.3411,5.519,0;6.9282,-2.0966,0;6.5674,-3.7937,0;4.344,4.519,0;3.4765,6.0215,0;5.945,-1.8876,0;5.5842,-3.5847,0;3.4735,4.0164,0;2.606,5.5189,0;1.736,-.0012,0;5.268,-2.6306,0;2.6001,4.5138,0;2.6938,-.3125,0;.868,1.5138,0;1.736,1.0058,0;.868,-.4978,0;0,1.0058,0;;3.2858,.5023,0;4.2899,-2.4226,0;1.734,4.0138,0;3.9809,-1.4715,0;1.734,3.0138,0;3.0028,-1.2636,0;.868,2.5138,0;.0012,-1.9973,0;-1.732,-.0025,0;2.3336,-2.0067,0;.002,3.0138,0;2.6938,1.3169,0;-.8675,1.5032,0;4.2858,.5024,0;.8675,-1.4978,0;-.8653,-.5013,0;7.7235,-3.1526,0;4.7741,5.769,0;7.2634,-1.7256,0;6.7226,-4.269,0;4.7774,4.2696,0;3.4772,6.5215,0;5.7919,-1.4116,0;5.2507,-3.9572,0;3.475,3.5164,0;2.1737,5.7702,0;3.9553,-2.7942,0;1.301,4.2638,0;4.3155,-1.1,0;2.167,2.7638,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;-.869,2.0032,0;4.5358,.9354,0;
Duplicates	ChEBI185695
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185695.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185695.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185695.sdf