CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183747 (98527)

Formula C₂₀H₁₆O₃

MW 304.34

InChIKey RBKWJAHRWPDNPM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.27

logP 4.6442

PSA 39.44

MR 92.041

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.43964

PM7_Total_Energy_ev -3557.45639

PM7_Electronic_Energy_ev -26007.73149

PM7_Dipole_Debye 5.57542

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.013

PM7_LUMO_Energy_ev -0.89

PM7_COSMO_Area_square_ang 323.19

PM7_COSMO_Volue_cubic_ang 362.02

PM7_Electron_Affinity_ev 0.89

PM7_Ionization_Energy_ev 9.013

PM7_Energy_Gap_ev 8.123

PM7_Global_Hardness_ev 4.0615

PM7_Global_Softness_ev 0.24621445278837867

PM7_Chemical_Potential_ev -4.9515

PM7_Electronigativity_ev 4.9515

PM7_Back_Donation_Energy_ev -1.015375

PM7_Electrophilicity_ev 3.018263234026837

OPENEYE_Name 8,8-dimethyl-2-phenyl-pyrano[2,3-f]chromen-4-one

SMILES c1ccc(cc1)c2cc(=O)c3ccc4c(c3o2)C=CC(O4)(C)C

Canonical_SMILES O=c1cc(oc2c1ccc1c2C=CC(O1)(C)C)c1ccccc1

InChI 1/C20H16O3/c1-20(2)11-10-15-17(23-20)9-8-14-16(21)12-18(22-19(14)15)13-6-4-3-5-7-13/h3-12H,1-2H3

InChI_3D 1S/C20H16O3/c1-20(2)11-10-15-17(23-20)9-8-14-16(21)12-18(22-19(14)15)13-6-4-3-5-7-13/h3-12H,1-2H3

AuxInfo 1/0/N:19,20,1,2,3,4,5,6,7,13,15,14,8,9,10,17,11,16,12,18,21,22,23/E:(1,2)(4,5)(6,7)/rA:39nCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;s10;;d13;s8d14;s9s14;s15;s18;s18;d17;s12s16;s11s18;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s19;s19;s19;s20;s20;s20;/rC:-1.0241,-3.4709,0;-1.521,-2.603,0;-.0241,-3.4803,0;-1.0127,-1.7358,0;.4841,-2.6131,0;2.0203,1.7335,0;3.0288,1.7326,0;-.0076,-1.7364,0;1.5098,.8605,0;3.0202,-.024,0;3.5288,.8513,0;2.0078,-.0133,0;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;.0159,1.7355,0;1.5058,-.8814,0;4.5383,.8534,0;-1.277,-3.9022,0;-2.021,-2.6005,0;.2224,-3.9153,0;-1.2611,-1.3019,0;.9841,-2.6179,0;1.7717,2.1673,0;3.2806,2.1646,0;3.2694,-1.3293,0;-.5,.0035,0;4.781,-1.3369,0;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 ChEBI183747

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183747.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183747.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183747.sdf

Formula	C₂₀H₁₆O₃
MW	304.34
InChIKey	RBKWJAHRWPDNPM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.27
logP	4.6442
PSA	39.44
MR	92.041
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.43964
PM7_Total_Energy_ev	-3557.45639
PM7_Electronic_Energy_ev	-26007.73149
PM7_Dipole_Debye	5.57542
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.013
PM7_LUMO_Energy_ev	-0.89
PM7_COSMO_Area_square_ang	323.19
PM7_COSMO_Volue_cubic_ang	362.02
PM7_Electron_Affinity_ev	0.89
PM7_Ionization_Energy_ev	9.013
PM7_Energy_Gap_ev	8.123
PM7_Global_Hardness_ev	4.0615
PM7_Global_Softness_ev	0.24621445278837867
PM7_Chemical_Potential_ev	-4.9515
PM7_Electronigativity_ev	4.9515
PM7_Back_Donation_Energy_ev	-1.015375
PM7_Electrophilicity_ev	3.018263234026837
OPENEYE_Name	8,8-dimethyl-2-phenyl-pyrano[2,3-f]chromen-4-one
SMILES	c1ccc(cc1)c2cc(=O)c3ccc4c(c3o2)C=CC(O4)(C)C
Canonical_SMILES	O=c1cc(oc2c1ccc1c2C=CC(O1)(C)C)c1ccccc1
InChI	1/C20H16O3/c1-20(2)11-10-15-17(23-20)9-8-14-16(21)12-18(22-19(14)15)13-6-4-3-5-7-13/h3-12H,1-2H3
InChI_3D	1S/C20H16O3/c1-20(2)11-10-15-17(23-20)9-8-14-16(21)12-18(22-19(14)15)13-6-4-3-5-7-13/h3-12H,1-2H3
AuxInfo	1/0/N:19,20,1,2,3,4,5,6,7,13,15,14,8,9,10,17,11,16,12,18,21,22,23/E:(1,2)(4,5)(6,7)/rA:39nCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;s10;;d13;s8d14;s9s14;s15;s18;s18;d17;s12s16;s11s18;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s19;s19;s19;s20;s20;s20;/rC:-1.0241,-3.4709,0;-1.521,-2.603,0;-.0241,-3.4803,0;-1.0127,-1.7358,0;.4841,-2.6131,0;2.0203,1.7335,0;3.0288,1.7326,0;-.0076,-1.7364,0;1.5098,.8605,0;3.0202,-.024,0;3.5288,.8513,0;2.0078,-.0133,0;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;.0159,1.7355,0;1.5058,-.8814,0;4.5383,.8534,0;-1.277,-3.9022,0;-2.021,-2.6005,0;.2224,-3.9153,0;-1.2611,-1.3019,0;.9841,-2.6179,0;1.7717,2.1673,0;3.2806,2.1646,0;3.2694,-1.3293,0;-.5,.0035,0;4.781,-1.3369,0;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	ChEBI183747
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183747.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183747.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183747.sdf