CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39273 (12693)

Formula C₁₈H₁₄O₂

MW 262.31

InChIKey JTNRGGLCSLZOOQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.94

logP 5.2712

PSA 18.46

MR 79.474

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.21919

PM7_Total_Energy_ev -2988.88021

PM7_Electronic_Energy_ev -20614.2859

PM7_Dipole_Debye 1.97629

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.132

PM7_LUMO_Energy_ev -0.158

PM7_COSMO_Area_square_ang 287.32

PM7_COSMO_Volue_cubic_ang 324.79

PM7_Electron_Affinity_ev 0.158

PM7_Ionization_Energy_ev 9.132

PM7_Energy_Gap_ev 8.974

PM7_Global_Hardness_ev 4.487

PM7_Global_Softness_ev 0.22286605749944283

PM7_Chemical_Potential_ev -4.645

PM7_Electronigativity_ev 4.645

PM7_Back_Donation_Energy_ev -1.12175

PM7_Electrophilicity_ev 2.404281814129708

OPENEYE_Name 1,3-diphenoxybenzene

SMILES c1ccc(cc1)Oc2cccc(c2)Oc3ccccc3

Canonical_SMILES c1cc(cc(c1)Oc1ccccc1)Oc1ccccc1

InChI 1/C18H14O2/c1-3-8-15(9-4-1)19-17-12-7-13-18(14-17)20-16-10-5-2-6-11-16/h1-14H

InChI_3D 1S/C18H14O2/c1-3-8-15(9-4-1)19-17-12-7-13-18(14-17)20-16-10-5-2-6-11-16/h1-14H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(15,16)(17,18)(19,20)/rA:34nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;s7;;d8s9;d10s11;s12d14;d13s14;s15s17;s16s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;1.5167,8.657,0;-.8675,.4975,0;.8675,.4975,0;1.5211,7.6569,0;.6514,9.1582,0;-2.601,4.2579,0;-.8675,1.5027,0;.8675,1.5027,0;.6513,7.1531,0;-.2184,8.6544,0;-1.7328,3.7616,0;-2.6025,5.2631,0;-.8675,5.2656,0;0,2.0104,0;-.2229,7.6492,0;-.866,4.2604,0;-1.7357,5.772,0;0,3.7604,0;-1.7372,6.772,0;0,-.5,0;1.9493,8.9076,0;-1.3001,.2469,0;1.3001,.2469,0;1.9548,7.4082,0;.6514,9.6582,0;-3.0333,4.0066,0;-1.3012,1.7514,0;1.3012,1.7514,0;.6535,6.6531,0;-.6511,8.905,0;-1.7321,3.2616,0;-3.0366,5.5112,0;-.4341,5.5149,0;

Duplicates ChEBI39273

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39273.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39273.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39273.sdf

Formula	C₁₈H₁₄O₂
MW	262.31
InChIKey	JTNRGGLCSLZOOQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.94
logP	5.2712
PSA	18.46
MR	79.474
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.21919
PM7_Total_Energy_ev	-2988.88021
PM7_Electronic_Energy_ev	-20614.2859
PM7_Dipole_Debye	1.97629
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.132
PM7_LUMO_Energy_ev	-0.158
PM7_COSMO_Area_square_ang	287.32
PM7_COSMO_Volue_cubic_ang	324.79
PM7_Electron_Affinity_ev	0.158
PM7_Ionization_Energy_ev	9.132
PM7_Energy_Gap_ev	8.974
PM7_Global_Hardness_ev	4.487
PM7_Global_Softness_ev	0.22286605749944283
PM7_Chemical_Potential_ev	-4.645
PM7_Electronigativity_ev	4.645
PM7_Back_Donation_Energy_ev	-1.12175
PM7_Electrophilicity_ev	2.404281814129708
OPENEYE_Name	1,3-diphenoxybenzene
SMILES	c1ccc(cc1)Oc2cccc(c2)Oc3ccccc3
Canonical_SMILES	c1cc(cc(c1)Oc1ccccc1)Oc1ccccc1
InChI	1/C18H14O2/c1-3-8-15(9-4-1)19-17-12-7-13-18(14-17)20-16-10-5-2-6-11-16/h1-14H
InChI_3D	1S/C18H14O2/c1-3-8-15(9-4-1)19-17-12-7-13-18(14-17)20-16-10-5-2-6-11-16/h1-14H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(15,16)(17,18)(19,20)/rA:34nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;s7;;d8s9;d10s11;s12d14;d13s14;s15s17;s16s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;1.5167,8.657,0;-.8675,.4975,0;.8675,.4975,0;1.5211,7.6569,0;.6514,9.1582,0;-2.601,4.2579,0;-.8675,1.5027,0;.8675,1.5027,0;.6513,7.1531,0;-.2184,8.6544,0;-1.7328,3.7616,0;-2.6025,5.2631,0;-.8675,5.2656,0;0,2.0104,0;-.2229,7.6492,0;-.866,4.2604,0;-1.7357,5.772,0;0,3.7604,0;-1.7372,6.772,0;0,-.5,0;1.9493,8.9076,0;-1.3001,.2469,0;1.3001,.2469,0;1.9548,7.4082,0;.6514,9.6582,0;-3.0333,4.0066,0;-1.3012,1.7514,0;1.3012,1.7514,0;.6535,6.6531,0;-.6511,8.905,0;-1.7321,3.2616,0;-3.0366,5.5112,0;-.4341,5.5149,0;
Duplicates	ChEBI39273
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39273.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39273.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39273.sdf