CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187371 (101802)

Formula C₂₀H₁₈O₅

MW 338.36

InChIKey XIQJWMALSPXBMN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 3.9748

PSA 79.9

MR 95.769

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.08255

PM7_Total_Energy_ev -4176.134

PM7_Electronic_Energy_ev -31252.24691

PM7_Dipole_Debye 5.30689

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.981

PM7_LUMO_Energy_ev -0.699

PM7_COSMO_Area_square_ang 340.23

PM7_COSMO_Volue_cubic_ang 384.42

PM7_Electron_Affinity_ev 0.699

PM7_Ionization_Energy_ev 8.981

PM7_Energy_Gap_ev 8.282

PM7_Global_Hardness_ev 4.141

PM7_Global_Softness_ev 0.24148756339048538

PM7_Chemical_Potential_ev -4.84

PM7_Electronigativity_ev 4.84

PM7_Back_Donation_Energy_ev -1.03525

PM7_Electrophilicity_ev 2.828495532480077

OPENEYE_Name 5-hydroxy-3-(4-hydroxyphenyl)-8,8-dimethyl-9,10-dihydropyrano[2,3-h]chromen-4-one

SMILES c1cc(ccc1c2coc3c(c2=O)c(cc4c3CCC(O4)(C)C)O)O

Canonical_SMILES Oc1ccc(cc1)c1coc2c(c1=O)c(O)cc1c2CCC(O1)(C)C

InChI 1/C20H18O5/c1-20(2)8-7-13-16(25-20)9-15(22)17-18(23)14(10-24-19(13)17)11-3-5-12(21)6-4-11/h3-6,9-10,21-22H,7-8H2,1-2H3

InChI_3D 1S/C20H18O5/c1-20(2)8-7-13-16(25-20)9-15(22)17-18(23)14(10-24-19(13)17)11-3-5-12(21)6-4-11/h3-6,9-10,21-22H,7-8H2,1-2H3

AuxInfo 1/0/N:19,20,1,2,3,4,16,17,5,13,6,11,8,14,12,9,7,15,10,18,24,25,21,22,23/E:(1,2)(3,4)(5,6)/rA:43nCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d5s8;s7d8;s3d4;s5d7;;s6d13;s7s14;s8;s16;s17;s18;s18;d15;s10s13;s9s18;s11;s12;s1;s2;s3;s4;s5;s13;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s24;s25;/rC:-1.5035,-.8571,0;-1.4914,.8779,0;-2.5087,-.8501,0;-2.4966,.8849,0;3.0288,1.7326,0;-1,.007,0;1.5098,.8605,0;3.0202,-.024,0;3.5288,.8513,0;2.0078,-.0133,0;-3.0103,.0209,0;2.0203,1.7335,0;.4981,-.8737,0;;.5098,.866,0;3.5212,-.8973,0;4.5328,-.9029,0;5.0414,-.0275,0;6.3865,1.092,0;6.3782,-1.1569,0;.0159,1.7355,0;1.5058,-.8814,0;4.5383,.8534,0;-4.0103,.0279,0;1.5231,2.6011,0;-1.2559,-1.2914,0;-1.2378,1.3088,0;-2.7604,-1.2821,0;-2.7423,1.3204,0;3.2806,2.1646,0;.2453,-1.3051,0;3.6058,-1.3901,0;3.0507,-1.0666,0;5.002,-1.0756,0;4.4437,-1.3949,0;6.7063,.7076,0;6.0667,1.4763,0;6.7708,1.4118,0;6.7009,-.775,0;6.0555,-1.5388,0;6.7601,-1.4796,0;-4.2633,-.4034,0;1.0231,2.6027,0;

Duplicates ChEBI187371

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187371.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187371.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187371.sdf

Formula	C₂₀H₁₈O₅
MW	338.36
InChIKey	XIQJWMALSPXBMN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	3.9748
PSA	79.9
MR	95.769
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.08255
PM7_Total_Energy_ev	-4176.134
PM7_Electronic_Energy_ev	-31252.24691
PM7_Dipole_Debye	5.30689
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.981
PM7_LUMO_Energy_ev	-0.699
PM7_COSMO_Area_square_ang	340.23
PM7_COSMO_Volue_cubic_ang	384.42
PM7_Electron_Affinity_ev	0.699
PM7_Ionization_Energy_ev	8.981
PM7_Energy_Gap_ev	8.282
PM7_Global_Hardness_ev	4.141
PM7_Global_Softness_ev	0.24148756339048538
PM7_Chemical_Potential_ev	-4.84
PM7_Electronigativity_ev	4.84
PM7_Back_Donation_Energy_ev	-1.03525
PM7_Electrophilicity_ev	2.828495532480077
OPENEYE_Name	5-hydroxy-3-(4-hydroxyphenyl)-8,8-dimethyl-9,10-dihydropyrano[2,3-h]chromen-4-one
SMILES	c1cc(ccc1c2coc3c(c2=O)c(cc4c3CCC(O4)(C)C)O)O
Canonical_SMILES	Oc1ccc(cc1)c1coc2c(c1=O)c(O)cc1c2CCC(O1)(C)C
InChI	1/C20H18O5/c1-20(2)8-7-13-16(25-20)9-15(22)17-18(23)14(10-24-19(13)17)11-3-5-12(21)6-4-11/h3-6,9-10,21-22H,7-8H2,1-2H3
InChI_3D	1S/C20H18O5/c1-20(2)8-7-13-16(25-20)9-15(22)17-18(23)14(10-24-19(13)17)11-3-5-12(21)6-4-11/h3-6,9-10,21-22H,7-8H2,1-2H3
AuxInfo	1/0/N:19,20,1,2,3,4,16,17,5,13,6,11,8,14,12,9,7,15,10,18,24,25,21,22,23/E:(1,2)(3,4)(5,6)/rA:43nCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d5s8;s7d8;s3d4;s5d7;;s6d13;s7s14;s8;s16;s17;s18;s18;d15;s10s13;s9s18;s11;s12;s1;s2;s3;s4;s5;s13;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s24;s25;/rC:-1.5035,-.8571,0;-1.4914,.8779,0;-2.5087,-.8501,0;-2.4966,.8849,0;3.0288,1.7326,0;-1,.007,0;1.5098,.8605,0;3.0202,-.024,0;3.5288,.8513,0;2.0078,-.0133,0;-3.0103,.0209,0;2.0203,1.7335,0;.4981,-.8737,0;;.5098,.866,0;3.5212,-.8973,0;4.5328,-.9029,0;5.0414,-.0275,0;6.3865,1.092,0;6.3782,-1.1569,0;.0159,1.7355,0;1.5058,-.8814,0;4.5383,.8534,0;-4.0103,.0279,0;1.5231,2.6011,0;-1.2559,-1.2914,0;-1.2378,1.3088,0;-2.7604,-1.2821,0;-2.7423,1.3204,0;3.2806,2.1646,0;.2453,-1.3051,0;3.6058,-1.3901,0;3.0507,-1.0666,0;5.002,-1.0756,0;4.4437,-1.3949,0;6.7063,.7076,0;6.0667,1.4763,0;6.7708,1.4118,0;6.7009,-.775,0;6.0555,-1.5388,0;6.7601,-1.4796,0;-4.2633,-.4034,0;1.0231,2.6027,0;
Duplicates	ChEBI187371
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187371.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187371.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187371.sdf