CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188338_s0 (102683)

Formula C₁₉H₁₈O₄

MW 310.35

InChIKey AADNEQWIZKTMBL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.44

logP 4.4019

PSA 48.67

MR 88.0865

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.06982

PM7_Total_Energy_ev -3755.85502

PM7_Electronic_Energy_ev -27785.85501

PM7_Dipole_Debye 3.6149

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.004

PM7_LUMO_Energy_ev -0.534

PM7_COSMO_Area_square_ang 324.46

PM7_COSMO_Volue_cubic_ang 380.98

PM7_Electron_Affinity_ev 0.534

PM7_Ionization_Energy_ev 9.004

PM7_Energy_Gap_ev 8.47

PM7_Global_Hardness_ev 4.235

PM7_Global_Softness_ev 0.2361275088547816

PM7_Chemical_Potential_ev -4.769

PM7_Electronigativity_ev 4.769

PM7_Back_Donation_Energy_ev -1.05875

PM7_Electrophilicity_ev 2.685166587957497

OPENEYE_Name (3~{S})-3-methoxy-1-(4-methoxybenzofuran-5-yl)-3-phenyl-propan-1-one

SMILES c1ccc(cc1)C(CC(=O)c2ccc3c(c2OC)cco3)OC

Canonical_SMILES CO[C@H](c1ccccc1)CC(=O)c1ccc2c(c1OC)cco2

InChI 1/C19H18O4/c1-21-18(13-6-4-3-5-7-13)12-16(20)14-8-9-17-15(10-11-23-17)19(14)22-2/h3-11,18H,12H2,1-2H3

InChI_3D 1S/C19H18O4/c1-21-18(13-6-4-3-5-7-13)12-16(20)14-8-9-17-15(10-11-23-17)19(14)22-2/h3-11,18H,12H2,1-2H3/t18-/m0/s1

AuxInfo 1/0/N:17,16,1,2,3,5,6,4,7,8,9,18,12,11,10,15,13,19,14,20,23,22,21/E:(4,5)(6,7)/rA:41cCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;d8;s8;s4;d5s6;s7d10;s10d11;s11;;;s15;s12s18;d15;s9s13;s14s16;s17s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s17;s18;s18;s19;/rC:-.8581,-5.5116,0;-1.7263,-5.0154,0;.0087,-5.0129,0;0,1.0058,0;-1.7277,-4.0102,0;.0073,-4.0077,0;.868,1.5138,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;;-.861,-3.5012,0;1.736,1.0058,0;.868,-.4978,0;-.8653,-.5013,0;1.7332,-1.9983,0;-2.8624,-2.5041,0;-.8639,-1.5013,0;-.8624,-2.5012,0;-1.732,-.0025,0;2.6938,1.3169,0;.8675,-1.4978,0;-1.8624,-2.5027,0;-.8573,-6.0116,0;-2.1586,-5.2667,0;.4417,-5.2629,0;-.4337,1.2545,0;-2.1618,-3.7621,0;.4407,-3.7583,0;.868,2.0138,0;2.8483,-.788,0;3.7858,.5023,0;1.483,-2.4311,0;1.9835,-1.5654,0;2.1661,-2.2485,0;-2.8617,-3.0041,0;-2.8631,-2.0041,0;-3.3624,-2.5049,0;-.3639,-1.5005,0;-1.3639,-1.502,0;-.3624,-2.5005,0;

Duplicates ChEBI188338_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188338_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188338_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188338_s0.sdf

Formula	C₁₉H₁₈O₄
MW	310.35
InChIKey	AADNEQWIZKTMBL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.44
logP	4.4019
PSA	48.67
MR	88.0865
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.06982
PM7_Total_Energy_ev	-3755.85502
PM7_Electronic_Energy_ev	-27785.85501
PM7_Dipole_Debye	3.6149
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.004
PM7_LUMO_Energy_ev	-0.534
PM7_COSMO_Area_square_ang	324.46
PM7_COSMO_Volue_cubic_ang	380.98
PM7_Electron_Affinity_ev	0.534
PM7_Ionization_Energy_ev	9.004
PM7_Energy_Gap_ev	8.47
PM7_Global_Hardness_ev	4.235
PM7_Global_Softness_ev	0.2361275088547816
PM7_Chemical_Potential_ev	-4.769
PM7_Electronigativity_ev	4.769
PM7_Back_Donation_Energy_ev	-1.05875
PM7_Electrophilicity_ev	2.685166587957497
OPENEYE_Name	(3~{S})-3-methoxy-1-(4-methoxybenzofuran-5-yl)-3-phenyl-propan-1-one
SMILES	c1ccc(cc1)C(CC(=O)c2ccc3c(c2OC)cco3)OC
Canonical_SMILES	CO[C@H](c1ccccc1)CC(=O)c1ccc2c(c1OC)cco2
InChI	1/C19H18O4/c1-21-18(13-6-4-3-5-7-13)12-16(20)14-8-9-17-15(10-11-23-17)19(14)22-2/h3-11,18H,12H2,1-2H3
InChI_3D	1S/C19H18O4/c1-21-18(13-6-4-3-5-7-13)12-16(20)14-8-9-17-15(10-11-23-17)19(14)22-2/h3-11,18H,12H2,1-2H3/t18-/m0/s1
AuxInfo	1/0/N:17,16,1,2,3,5,6,4,7,8,9,18,12,11,10,15,13,19,14,20,23,22,21/E:(4,5)(6,7)/rA:41cCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;d8;s8;s4;d5s6;s7d10;s10d11;s11;;;s15;s12s18;d15;s9s13;s14s16;s17s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s17;s18;s18;s19;/rC:-.8581,-5.5116,0;-1.7263,-5.0154,0;.0087,-5.0129,0;0,1.0058,0;-1.7277,-4.0102,0;.0073,-4.0077,0;.868,1.5138,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;;-.861,-3.5012,0;1.736,1.0058,0;.868,-.4978,0;-.8653,-.5013,0;1.7332,-1.9983,0;-2.8624,-2.5041,0;-.8639,-1.5013,0;-.8624,-2.5012,0;-1.732,-.0025,0;2.6938,1.3169,0;.8675,-1.4978,0;-1.8624,-2.5027,0;-.8573,-6.0116,0;-2.1586,-5.2667,0;.4417,-5.2629,0;-.4337,1.2545,0;-2.1618,-3.7621,0;.4407,-3.7583,0;.868,2.0138,0;2.8483,-.788,0;3.7858,.5023,0;1.483,-2.4311,0;1.9835,-1.5654,0;2.1661,-2.2485,0;-2.8617,-3.0041,0;-2.8631,-2.0041,0;-3.3624,-2.5049,0;-.3639,-1.5005,0;-1.3639,-1.502,0;-.3624,-2.5005,0;
Duplicates	ChEBI188338_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188338_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188338_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188338_s0.sdf