CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187552 (101967)

Formula C₂₁H₁₆O₅

MW 348.35

InChIKey WVHJQUXAKZCXEP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 46

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

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 4.06

logP 4.3729

PSA 57.9

MR 98.104

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.33151

PM7_Total_Energy_ev -4269.97811

PM7_Electronic_Energy_ev -31501.4626

PM7_Dipole_Debye 4.56637

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.749

PM7_LUMO_Energy_ev -0.804

PM7_COSMO_Area_square_ang 347.05

PM7_COSMO_Volue_cubic_ang 388.9

PM7_Electron_Affinity_ev 0.804

PM7_Ionization_Energy_ev 8.749

PM7_Energy_Gap_ev 7.945

PM7_Global_Hardness_ev 3.9725

PM7_Global_Softness_ev 0.2517306482064191

PM7_Chemical_Potential_ev -4.7765

PM7_Electronigativity_ev 4.7765

PM7_Back_Donation_Energy_ev -0.993125

PM7_Electrophilicity_ev 2.8716113593455

OPENEYE_Name 3-(1,3-benzodioxol-5-yl)-8,8-dimethyl-pyrano[2,3-f]chromen-4-one

SMILES c1cc2c(cc1c3coc4c(c3=O)ccc5c4C=CC(O5)(C)C)OCO2

Canonical_SMILES O=c1c(coc2c1ccc1c2C=CC(O1)(C)C)c1ccc2c(c1)OCO2

InChI 1/C21H16O5/c1-21(2)8-7-13-16(26-21)6-4-14-19(22)15(10-23-20(13)14)12-3-5-17-18(9-12)25-11-24-17/h3-10H,11H2,1-2H3

InChI_3D 1S/C21H16O5/c1-21(2)8-7-13-16(26-21)6-4-14-19(22)15(10-23-20(13)14)12-3-5-17-18(9-12)25-11-24-17/h3-10H,11H2,1-2H3

AuxInfo 1/0/N:20,21,1,2,3,4,13,14,5,15,18,6,8,7,16,9,10,11,17,12,19,22,23,24,25,26/E:(1,2)/rA:42nCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1d5;s2;;s4d8;s3;s5d10;d7s8;s8;d13;;s6d15;s7s16;;s14;s19;s19;d17;s12s15;s10s18;s11s18;s9s19;s1;s2;s3;s4;s5;s13;s14;s15;s18;s18;s20;s20;s20;s21;s21;s21;/rC:-1.5101,-.8599,0;2.0203,1.7335,0;-2.5158,-.8573,0;3.0288,1.7326,0;-1.4955,.8763,0;-1,.007,0;1.5098,.8605,0;3.0202,-.024,0;3.5288,.8513,0;-3.0063,.0207,0;-2.4954,.8886,0;2.0078,-.0133,0;3.5212,-.8973,0;4.5328,-.9029,0;.4981,-.8737,0;;.5098,.866,0;-4.0865,1.2408,0;5.0414,-.0275,0;6.3865,1.092,0;6.3782,-1.1569,0;.0159,1.7355,0;1.5058,-.8814,0;-3.9894,.2385,0;-3.163,1.6427,0;4.5383,.8534,0;-1.2625,-1.2942,0;1.7717,2.1673,0;-2.7694,-1.2882,0;3.2806,2.1646,0;-1.2416,1.3071,0;3.2694,-1.3293,0;4.781,-1.3369,0;.2453,-1.3051,0;-4.5764,1.1409,0;-4.237,1.7176,0;6.0667,1.4763,0;6.7063,.7076,0;6.7708,1.4118,0;6.7009,-.775,0;6.0555,-1.5388,0;6.7601,-1.4796,0;

Duplicates ChEBI187552

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187552.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187552.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187552.sdf

Formula	C₂₁H₁₆O₅
MW	348.35
InChIKey	WVHJQUXAKZCXEP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	46
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
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	4.06
logP	4.3729
PSA	57.9
MR	98.104
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.33151
PM7_Total_Energy_ev	-4269.97811
PM7_Electronic_Energy_ev	-31501.4626
PM7_Dipole_Debye	4.56637
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.749
PM7_LUMO_Energy_ev	-0.804
PM7_COSMO_Area_square_ang	347.05
PM7_COSMO_Volue_cubic_ang	388.9
PM7_Electron_Affinity_ev	0.804
PM7_Ionization_Energy_ev	8.749
PM7_Energy_Gap_ev	7.945
PM7_Global_Hardness_ev	3.9725
PM7_Global_Softness_ev	0.2517306482064191
PM7_Chemical_Potential_ev	-4.7765
PM7_Electronigativity_ev	4.7765
PM7_Back_Donation_Energy_ev	-0.993125
PM7_Electrophilicity_ev	2.8716113593455
OPENEYE_Name	3-(1,3-benzodioxol-5-yl)-8,8-dimethyl-pyrano[2,3-f]chromen-4-one
SMILES	c1cc2c(cc1c3coc4c(c3=O)ccc5c4C=CC(O5)(C)C)OCO2
Canonical_SMILES	O=c1c(coc2c1ccc1c2C=CC(O1)(C)C)c1ccc2c(c1)OCO2
InChI	1/C21H16O5/c1-21(2)8-7-13-16(26-21)6-4-14-19(22)15(10-23-20(13)14)12-3-5-17-18(9-12)25-11-24-17/h3-10H,11H2,1-2H3
InChI_3D	1S/C21H16O5/c1-21(2)8-7-13-16(26-21)6-4-14-19(22)15(10-23-20(13)14)12-3-5-17-18(9-12)25-11-24-17/h3-10H,11H2,1-2H3
AuxInfo	1/0/N:20,21,1,2,3,4,13,14,5,15,18,6,8,7,16,9,10,11,17,12,19,22,23,24,25,26/E:(1,2)/rA:42nCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1d5;s2;;s4d8;s3;s5d10;d7s8;s8;d13;;s6d15;s7s16;;s14;s19;s19;d17;s12s15;s10s18;s11s18;s9s19;s1;s2;s3;s4;s5;s13;s14;s15;s18;s18;s20;s20;s20;s21;s21;s21;/rC:-1.5101,-.8599,0;2.0203,1.7335,0;-2.5158,-.8573,0;3.0288,1.7326,0;-1.4955,.8763,0;-1,.007,0;1.5098,.8605,0;3.0202,-.024,0;3.5288,.8513,0;-3.0063,.0207,0;-2.4954,.8886,0;2.0078,-.0133,0;3.5212,-.8973,0;4.5328,-.9029,0;.4981,-.8737,0;;.5098,.866,0;-4.0865,1.2408,0;5.0414,-.0275,0;6.3865,1.092,0;6.3782,-1.1569,0;.0159,1.7355,0;1.5058,-.8814,0;-3.9894,.2385,0;-3.163,1.6427,0;4.5383,.8534,0;-1.2625,-1.2942,0;1.7717,2.1673,0;-2.7694,-1.2882,0;3.2806,2.1646,0;-1.2416,1.3071,0;3.2694,-1.3293,0;4.781,-1.3369,0;.2453,-1.3051,0;-4.5764,1.1409,0;-4.237,1.7176,0;6.0667,1.4763,0;6.7063,.7076,0;6.7708,1.4118,0;6.7009,-.775,0;6.0555,-1.5388,0;6.7601,-1.4796,0;
Duplicates	ChEBI187552
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187552.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187552.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187552.sdf