CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39271 (12692)

Formula C₁₈H₁₄O₂

MW 262.31

InChIKey UVGPELGZPWDPFP-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 6.97036

PM7_Total_Energy_ev -2988.85422

PM7_Electronic_Energy_ev -19904.39993

PM7_Dipole_Debye 2.26841

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.928

PM7_LUMO_Energy_ev -0.208

PM7_COSMO_Area_square_ang 295.39

PM7_COSMO_Volue_cubic_ang 319.83

PM7_Electron_Affinity_ev 0.208

PM7_Ionization_Energy_ev 8.928

PM7_Energy_Gap_ev 8.72

PM7_Global_Hardness_ev 4.36

PM7_Global_Softness_ev 0.22935779816513763

PM7_Chemical_Potential_ev -4.568

PM7_Electronigativity_ev 4.568

PM7_Back_Donation_Energy_ev -1.09

PM7_Electrophilicity_ev 2.3929614678899083

OPENEYE_Name 1,4-diphenoxybenzene

SMILES c1ccc(cc1)Oc2ccc(cc2)Oc3ccccc3

Canonical_SMILES c1ccc(cc1)Oc1ccc(cc1)Oc1ccccc1

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

InChI_3D 1S/C18H14O2/c1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16/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)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)/rA:34nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;d9s10;s11d12;s13d14;s15s17;s16s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;-3.4731,9.526,0;-.8675,.4975,0;.8675,.4975,0;-2.6056,9.0285,0;-4.3406,9.0285,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6056,8.0233,0;-4.3406,8.0233,0;-1.7306,3.7579,0;-.8631,5.2604,0;-2.6012,4.2605,0;-1.7337,5.763,0;0,2.0104,0;-3.4731,7.5156,0;-.866,4.2604,0;-2.6071,5.2656,0;0,3.7604,0;-3.4731,5.7656,0;0,-.5,0;-3.4731,10.026,0;-1.3001,.2469,0;1.3001,.2469,0;-2.173,9.2791,0;-4.7733,9.2791,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1719,7.7746,0;-4.7744,7.7746,0;-1.7299,3.2579,0;-.4297,5.5098,0;-3.0334,4.0092,0;-1.7322,6.263,0;

Duplicates ChEBI39271

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39271.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39271.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39271.sdf

Formula	C₁₈H₁₄O₂
MW	262.31
InChIKey	UVGPELGZPWDPFP-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	6.97036
PM7_Total_Energy_ev	-2988.85422
PM7_Electronic_Energy_ev	-19904.39993
PM7_Dipole_Debye	2.26841
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.928
PM7_LUMO_Energy_ev	-0.208
PM7_COSMO_Area_square_ang	295.39
PM7_COSMO_Volue_cubic_ang	319.83
PM7_Electron_Affinity_ev	0.208
PM7_Ionization_Energy_ev	8.928
PM7_Energy_Gap_ev	8.72
PM7_Global_Hardness_ev	4.36
PM7_Global_Softness_ev	0.22935779816513763
PM7_Chemical_Potential_ev	-4.568
PM7_Electronigativity_ev	4.568
PM7_Back_Donation_Energy_ev	-1.09
PM7_Electrophilicity_ev	2.3929614678899083
OPENEYE_Name	1,4-diphenoxybenzene
SMILES	c1ccc(cc1)Oc2ccc(cc2)Oc3ccccc3
Canonical_SMILES	c1ccc(cc1)Oc1ccc(cc1)Oc1ccccc1
InChI	1/C18H14O2/c1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16/h1-14H
InChI_3D	1S/C18H14O2/c1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16/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)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)/rA:34nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;d9s10;s11d12;s13d14;s15s17;s16s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;-3.4731,9.526,0;-.8675,.4975,0;.8675,.4975,0;-2.6056,9.0285,0;-4.3406,9.0285,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6056,8.0233,0;-4.3406,8.0233,0;-1.7306,3.7579,0;-.8631,5.2604,0;-2.6012,4.2605,0;-1.7337,5.763,0;0,2.0104,0;-3.4731,7.5156,0;-.866,4.2604,0;-2.6071,5.2656,0;0,3.7604,0;-3.4731,5.7656,0;0,-.5,0;-3.4731,10.026,0;-1.3001,.2469,0;1.3001,.2469,0;-2.173,9.2791,0;-4.7733,9.2791,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1719,7.7746,0;-4.7744,7.7746,0;-1.7299,3.2579,0;-.4297,5.5098,0;-3.0334,4.0092,0;-1.7322,6.263,0;
Duplicates	ChEBI39271
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39271.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39271.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39271.sdf