CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185774 (100369)

Formula C₂₁H₁₈O₄

MW 334.37

InChIKey QLPJSBWLIFSIMS-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 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.18

logP 4.6528

PSA 48.67

MR 98.533

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.26864

PM7_Total_Energy_ev -4002.34325

PM7_Electronic_Energy_ev -29603.91897

PM7_Dipole_Debye 3.63454

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.74

PM7_LUMO_Energy_ev -0.727

PM7_COSMO_Area_square_ang 350.56

PM7_COSMO_Volue_cubic_ang 390.14

PM7_Electron_Affinity_ev 0.727

PM7_Ionization_Energy_ev 8.74

PM7_Energy_Gap_ev 8.013

PM7_Global_Hardness_ev 4.0065

PM7_Global_Softness_ev 0.2495944090852365

PM7_Chemical_Potential_ev -4.7335

PM7_Electronigativity_ev 4.7335

PM7_Back_Donation_Energy_ev -1.001625

PM7_Electrophilicity_ev 2.7962089417197054

OPENEYE_Name 3-(4-methoxyphenyl)-8,8-dimethyl-pyrano[2,3-f]chromen-4-one

SMILES c1cc2c(c3c1c(=O)c(co3)c4ccc(cc4)OC)C=CC(O2)(C)C

Canonical_SMILES COc1ccc(cc1)c1coc2c(c1=O)ccc1c2C=CC(O1)(C)C

InChI 1/C21H18O4/c1-21(2)11-10-15-18(25-21)9-8-16-19(22)17(12-24-20(15)16)13-4-6-14(23-3)7-5-13/h4-12H,1-3H3

InChI_3D 1S/C21H18O4/c1-21(2)11-10-15-18(25-21)9-8-16-19(22)17(12-24-20(15)16)13-4-6-14(23-3)7-5-13/h4-12H,1-3H3

AuxInfo 1/0/N:19,20,21,2,3,5,6,1,4,13,14,15,7,12,9,8,16,10,17,11,18,22,25,23,24/E:(1,2)(4,5)(6,7)/rA:43nCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s2d3;s1;;s4d9;d8s9;s5d6;s9;d13;;s7d15;s8s16;s14;s18;s18;;d17;s11s15;s10s18;s12s21;s1;s2;s3;s4;s5;s6;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:2.0203,1.7335,0;-1.4914,.8779,0;-1.5035,-.8571,0;3.0288,1.7326,0;-2.4966,.8849,0;-2.5087,-.8501,0;-1,.007,0;1.5098,.8605,0;3.0202,-.024,0;3.5288,.8513,0;2.0078,-.0133,0;-3.0103,.0209,0;3.5212,-.8973,0;4.5328,-.9029,0;.4981,-.8737,0;;.5098,.866,0;5.0414,-.0275,0;6.3865,1.092,0;6.3782,-1.1569,0;-4.5043,.8974,0;.0159,1.7355,0;1.5058,-.8814,0;4.5383,.8534,0;-4.0103,.0279,0;1.7717,2.1673,0;-1.2378,1.3088,0;-1.2559,-1.2914,0;3.2806,2.1646,0;-2.7423,1.3204,0;-2.7604,-1.2821,0;3.2694,-1.3293,0;4.781,-1.3369,0;.2453,-1.3051,0;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;-4.0695,1.1444,0;-4.939,.6504,0;-4.7513,1.3321,0;

Duplicates ChEBI185774

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185774.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185774.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185774.sdf

Formula	C₂₁H₁₈O₄
MW	334.37
InChIKey	QLPJSBWLIFSIMS-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	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.18
logP	4.6528
PSA	48.67
MR	98.533
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.26864
PM7_Total_Energy_ev	-4002.34325
PM7_Electronic_Energy_ev	-29603.91897
PM7_Dipole_Debye	3.63454
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.74
PM7_LUMO_Energy_ev	-0.727
PM7_COSMO_Area_square_ang	350.56
PM7_COSMO_Volue_cubic_ang	390.14
PM7_Electron_Affinity_ev	0.727
PM7_Ionization_Energy_ev	8.74
PM7_Energy_Gap_ev	8.013
PM7_Global_Hardness_ev	4.0065
PM7_Global_Softness_ev	0.2495944090852365
PM7_Chemical_Potential_ev	-4.7335
PM7_Electronigativity_ev	4.7335
PM7_Back_Donation_Energy_ev	-1.001625
PM7_Electrophilicity_ev	2.7962089417197054
OPENEYE_Name	3-(4-methoxyphenyl)-8,8-dimethyl-pyrano[2,3-f]chromen-4-one
SMILES	c1cc2c(c3c1c(=O)c(co3)c4ccc(cc4)OC)C=CC(O2)(C)C
Canonical_SMILES	COc1ccc(cc1)c1coc2c(c1=O)ccc1c2C=CC(O1)(C)C
InChI	1/C21H18O4/c1-21(2)11-10-15-18(25-21)9-8-16-19(22)17(12-24-20(15)16)13-4-6-14(23-3)7-5-13/h4-12H,1-3H3
InChI_3D	1S/C21H18O4/c1-21(2)11-10-15-18(25-21)9-8-16-19(22)17(12-24-20(15)16)13-4-6-14(23-3)7-5-13/h4-12H,1-3H3
AuxInfo	1/0/N:19,20,21,2,3,5,6,1,4,13,14,15,7,12,9,8,16,10,17,11,18,22,25,23,24/E:(1,2)(4,5)(6,7)/rA:43nCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s2d3;s1;;s4d9;d8s9;s5d6;s9;d13;;s7d15;s8s16;s14;s18;s18;;d17;s11s15;s10s18;s12s21;s1;s2;s3;s4;s5;s6;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:2.0203,1.7335,0;-1.4914,.8779,0;-1.5035,-.8571,0;3.0288,1.7326,0;-2.4966,.8849,0;-2.5087,-.8501,0;-1,.007,0;1.5098,.8605,0;3.0202,-.024,0;3.5288,.8513,0;2.0078,-.0133,0;-3.0103,.0209,0;3.5212,-.8973,0;4.5328,-.9029,0;.4981,-.8737,0;;.5098,.866,0;5.0414,-.0275,0;6.3865,1.092,0;6.3782,-1.1569,0;-4.5043,.8974,0;.0159,1.7355,0;1.5058,-.8814,0;4.5383,.8534,0;-4.0103,.0279,0;1.7717,2.1673,0;-1.2378,1.3088,0;-1.2559,-1.2914,0;3.2806,2.1646,0;-2.7423,1.3204,0;-2.7604,-1.2821,0;3.2694,-1.3293,0;4.781,-1.3369,0;.2453,-1.3051,0;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;-4.0695,1.1444,0;-4.939,.6504,0;-4.7513,1.3321,0;
Duplicates	ChEBI185774
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185774.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185774.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185774.sdf