CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185494_s0 (100124)

Formula C₂₄H₁₈O₅

MW 386.4

InChIKey XNMQCWKDPWDEMC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.87

logP 4.4349

PSA 83.83

MR 109.133

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.32687

PM7_Total_Energy_ev -4666.33517

PM7_Electronic_Energy_ev -37743.71622

PM7_Dipole_Debye 2.80512

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.55

PM7_LUMO_Energy_ev -0.988

PM7_COSMO_Area_square_ang 385.36

PM7_COSMO_Volue_cubic_ang 446.77

PM7_Electron_Affinity_ev 0.988

PM7_Ionization_Energy_ev 9.55

PM7_Energy_Gap_ev 0

PM7_Global_Hardness_ev 4.281

PM7_Global_Softness_ev 0.233590282644242

PM7_Chemical_Potential_ev -5.269

PM7_Electronigativity_ev 5.269

PM7_Back_Donation_Energy_ev -1.07025

PM7_Electrophilicity_ev 3.2425088764307404

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

SMILES c1ccc(cc1)C=CC(=O)c2c3c(c(cc2O)O)C(CC(=O)O3)c4ccccc4

Canonical_SMILES O=C1C[C@H](c2ccccc2)c2c(O1)c(C(=O)/C=C/c1ccccc1)c(cc2O)O

InChI 1/C24H18O5/c25-18(12-11-15-7-3-1-4-8-15)23-20(27)14-19(26)22-17(13-21(28)29-24(22)23)16-9-5-2-6-10-16/h1-12,14,17,26-27H,13H2

InChI_3D 1S/C24H18O5/c25-18(12-11-15-7-3-1-4-8-15)23-20(27)14-19(26)22-17(13-21(28)29-24(22)23)16-9-5-2-6-10-16/h1-12,14,17,26-27H,13H2/b12-11+/t17-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,20,21,23,11,12,14,24,22,18,17,19,15,13,16,26,29,28,25,27/E:(3,4)(5,6)(7,8)(9,10)/rA:47cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;;d9s10;;d13s15;d11s13;s11d15;;s12;w20;s13s21;s19;s14s15s23;d19;d22;s16s19;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s21;s23;s23;s24;s28;s29;/rC:4.3397,5.5202,0;5.0105,-3.3915,0;4.343,4.5202,0;3.4749,6.0224,0;4.0257,-3.5649,0;5.3583,-2.4539,0;3.4726,4.0173,0;2.6046,5.5195,0;3.382,-2.7928,0;4.7146,-1.6818,0;;2.599,4.5144,0;.868,1.5138,0;3.7232,-1.8474,0;1.736,-.0012,0;1.7374,1.0057,0;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;-.8675,1.5031,0;.8675,-1.4978,0;4.7726,5.7704,0;5.3307,-3.7756,0;4.7764,4.271,0;3.4755,6.5224,0;3.8538,-4.0344,0;5.8511,-2.3694,0;3.4743,3.5173,0;2.1722,5.7707,0;2.8896,-2.8795,0;4.8885,-1.213,0;-.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;-1.2998,1.2518,0;1.3004,-1.748,0;

Duplicates ChEBI185494_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185494_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185494_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185494_s0.sdf

Formula	C₂₄H₁₈O₅
MW	386.4
InChIKey	XNMQCWKDPWDEMC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.87
logP	4.4349
PSA	83.83
MR	109.133
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.32687
PM7_Total_Energy_ev	-4666.33517
PM7_Electronic_Energy_ev	-37743.71622
PM7_Dipole_Debye	2.80512
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.55
PM7_LUMO_Energy_ev	-0.988
PM7_COSMO_Area_square_ang	385.36
PM7_COSMO_Volue_cubic_ang	446.77
PM7_Electron_Affinity_ev	0.988
PM7_Ionization_Energy_ev	9.55
PM7_Energy_Gap_ev	0
PM7_Global_Hardness_ev	4.281
PM7_Global_Softness_ev	0.233590282644242
PM7_Chemical_Potential_ev	-5.269
PM7_Electronigativity_ev	5.269
PM7_Back_Donation_Energy_ev	-1.07025
PM7_Electrophilicity_ev	3.2425088764307404
OPENEYE_Name	(4~{R})-5,7-dihydroxy-4-phenyl-8-[(~{E})-3-phenylprop-2-enoyl]chroman-2-one
SMILES	c1ccc(cc1)C=CC(=O)c2c3c(c(cc2O)O)C(CC(=O)O3)c4ccccc4
Canonical_SMILES	O=C1C[C@H](c2ccccc2)c2c(O1)c(C(=O)/C=C/c1ccccc1)c(cc2O)O
InChI	1/C24H18O5/c25-18(12-11-15-7-3-1-4-8-15)23-20(27)14-19(26)22-17(13-21(28)29-24(22)23)16-9-5-2-6-10-16/h1-12,14,17,26-27H,13H2
InChI_3D	1S/C24H18O5/c25-18(12-11-15-7-3-1-4-8-15)23-20(27)14-19(26)22-17(13-21(28)29-24(22)23)16-9-5-2-6-10-16/h1-12,14,17,26-27H,13H2/b12-11+/t17-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,20,21,23,11,12,14,24,22,18,17,19,15,13,16,26,29,28,25,27/E:(3,4)(5,6)(7,8)(9,10)/rA:47cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;;d9s10;;d13s15;d11s13;s11d15;;s12;w20;s13s21;s19;s14s15s23;d19;d22;s16s19;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s21;s23;s23;s24;s28;s29;/rC:4.3397,5.5202,0;5.0105,-3.3915,0;4.343,4.5202,0;3.4749,6.0224,0;4.0257,-3.5649,0;5.3583,-2.4539,0;3.4726,4.0173,0;2.6046,5.5195,0;3.382,-2.7928,0;4.7146,-1.6818,0;;2.599,4.5144,0;.868,1.5138,0;3.7232,-1.8474,0;1.736,-.0012,0;1.7374,1.0057,0;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;-.8675,1.5031,0;.8675,-1.4978,0;4.7726,5.7704,0;5.3307,-3.7756,0;4.7764,4.271,0;3.4755,6.5224,0;3.8538,-4.0344,0;5.8511,-2.3694,0;3.4743,3.5173,0;2.1722,5.7707,0;2.8896,-2.8795,0;4.8885,-1.213,0;-.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;-1.2998,1.2518,0;1.3004,-1.748,0;
Duplicates	ChEBI185494_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185494_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185494_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185494_s0.sdf