CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187631 (102044)

Formula C₂₅H₂₀O₅

MW 400.43

InChIKey GIIGHMRSPFEORX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.64

logP 5.8235

PSA 57.9

MR 113.694

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.29185

PM7_Total_Energy_ev -4815.25246

PM7_Electronic_Energy_ev -37064.70712

PM7_Dipole_Debye 2.87017

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.576

PM7_LUMO_Energy_ev -0.776

PM7_COSMO_Area_square_ang 417.12

PM7_COSMO_Volue_cubic_ang 460.33

PM7_Electron_Affinity_ev 0.776

PM7_Ionization_Energy_ev 8.576

PM7_Energy_Gap_ev 7.8

PM7_Global_Hardness_ev 3.9

PM7_Global_Softness_ev 0.2564102564102564

PM7_Chemical_Potential_ev -4.676

PM7_Electronigativity_ev 4.676

PM7_Back_Donation_Energy_ev -0.975

PM7_Electrophilicity_ev 2.8032020512820512

OPENEYE_Name (2~{S})-7-methoxy-2-[2-(4-methoxyphenyl)benzofuran-5-yl]chroman-4-one

SMILES c1cc(ccc1c2cc3cc(ccc3o2)C4CC(=O)c5ccc(cc5O4)OC)OC

Canonical_SMILES COc1ccc(cc1)c1oc2c(c1)cc(cc2)[C@@H]1CC(=O)c2c(O1)cc(cc2)OC

InChI 1/C25H20O5/c1-27-18-6-3-15(4-7-18)23-12-17-11-16(5-10-22(17)29-23)24-14-21(26)20-9-8-19(28-2)13-25(20)30-24/h3-13,24H,14H2,1-2H3

InChI_3D 1S/C25H20O5/c1-27-18-6-3-15(4-7-18)23-12-17-11-16(5-10-22(17)29-23)24-14-21(26)20-9-8-19(28-2)13-25(20)30-24/h3-13,24H,14H2,1-2H3/t24-/m0/s1

AuxInfo 1/0/N:24,25,1,2,4,6,7,8,3,5,9,10,11,22,13,15,12,18,19,14,21,16,20,23,17,26,29,30,27,28/E:(3,4)(6,7)/rA:50cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;d4;d1;s2;d3;;;;s9s10;s1d2;s3;s4d9;s5d12;s11d14;s6d7;s8d11;d10s13;s14;s21;s15s22;;;d21;s16s20;s17s23;s18s24;s19s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s24;s24;s24;s25;s25;s25;/rC:7.7324,4.721,0;6.6226,6.0547,0;.868,-.4978,0;3.1786,2.7153,0;3.5209,3.661,0;8.505,5.364,0;7.3952,6.6976,0;;4.8076,2.1147,0;6.0925,3.425,0;.868,1.5138,0;5.1572,3.0516,0;6.7951,5.0696,0;1.736,-.0012,0;3.8219,1.9422,0;4.5131,3.8257,0;1.7374,1.0057,0;8.3404,6.3556,0;0,1.0057,0;6.0264,4.43,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;10.0473,6.6494,0;-.8705,2.5031,0;2.5999,-1.5032,0;5.0503,4.6775,0;2.6052,1.5109,0;9.109,6.9953,0;-.8675,1.5031,0;7.8165,4.2282,0;6.1532,6.2269,0;.8677,-.9978,0;2.6861,2.6291,0;3.2011,4.0454,0;8.9737,5.1897,0;7.3089,7.1901,0;-.4327,-.2506,0;5.1272,1.7302,0;6.5154,3.1582,0;.8678,2.0138,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;9.8744,6.1803,0;10.2202,7.1186,0;10.5165,6.4765,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;

Duplicates ChEBI187631

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187631.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187631.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187631.sdf

Formula	C₂₅H₂₀O₅
MW	400.43
InChIKey	GIIGHMRSPFEORX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.64
logP	5.8235
PSA	57.9
MR	113.694
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.29185
PM7_Total_Energy_ev	-4815.25246
PM7_Electronic_Energy_ev	-37064.70712
PM7_Dipole_Debye	2.87017
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.576
PM7_LUMO_Energy_ev	-0.776
PM7_COSMO_Area_square_ang	417.12
PM7_COSMO_Volue_cubic_ang	460.33
PM7_Electron_Affinity_ev	0.776
PM7_Ionization_Energy_ev	8.576
PM7_Energy_Gap_ev	7.8
PM7_Global_Hardness_ev	3.9
PM7_Global_Softness_ev	0.2564102564102564
PM7_Chemical_Potential_ev	-4.676
PM7_Electronigativity_ev	4.676
PM7_Back_Donation_Energy_ev	-0.975
PM7_Electrophilicity_ev	2.8032020512820512
OPENEYE_Name	(2~{S})-7-methoxy-2-[2-(4-methoxyphenyl)benzofuran-5-yl]chroman-4-one
SMILES	c1cc(ccc1c2cc3cc(ccc3o2)C4CC(=O)c5ccc(cc5O4)OC)OC
Canonical_SMILES	COc1ccc(cc1)c1oc2c(c1)cc(cc2)[C@@H]1CC(=O)c2c(O1)cc(cc2)OC
InChI	1/C25H20O5/c1-27-18-6-3-15(4-7-18)23-12-17-11-16(5-10-22(17)29-23)24-14-21(26)20-9-8-19(28-2)13-25(20)30-24/h3-13,24H,14H2,1-2H3
InChI_3D	1S/C25H20O5/c1-27-18-6-3-15(4-7-18)23-12-17-11-16(5-10-22(17)29-23)24-14-21(26)20-9-8-19(28-2)13-25(20)30-24/h3-13,24H,14H2,1-2H3/t24-/m0/s1
AuxInfo	1/0/N:24,25,1,2,4,6,7,8,3,5,9,10,11,22,13,15,12,18,19,14,21,16,20,23,17,26,29,30,27,28/E:(3,4)(6,7)/rA:50cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;d4;d1;s2;d3;;;;s9s10;s1d2;s3;s4d9;s5d12;s11d14;s6d7;s8d11;d10s13;s14;s21;s15s22;;;d21;s16s20;s17s23;s18s24;s19s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s24;s24;s24;s25;s25;s25;/rC:7.7324,4.721,0;6.6226,6.0547,0;.868,-.4978,0;3.1786,2.7153,0;3.5209,3.661,0;8.505,5.364,0;7.3952,6.6976,0;;4.8076,2.1147,0;6.0925,3.425,0;.868,1.5138,0;5.1572,3.0516,0;6.7951,5.0696,0;1.736,-.0012,0;3.8219,1.9422,0;4.5131,3.8257,0;1.7374,1.0057,0;8.3404,6.3556,0;0,1.0057,0;6.0264,4.43,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;10.0473,6.6494,0;-.8705,2.5031,0;2.5999,-1.5032,0;5.0503,4.6775,0;2.6052,1.5109,0;9.109,6.9953,0;-.8675,1.5031,0;7.8165,4.2282,0;6.1532,6.2269,0;.8677,-.9978,0;2.6861,2.6291,0;3.2011,4.0454,0;8.9737,5.1897,0;7.3089,7.1901,0;-.4327,-.2506,0;5.1272,1.7302,0;6.5154,3.1582,0;.8678,2.0138,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;9.8744,6.1803,0;10.2202,7.1186,0;10.5165,6.4765,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;
Duplicates	ChEBI187631
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187631.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187631.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187631.sdf