CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39274 (12694)

Formula C₁₈H₁₄O₂

MW 262.31

InChIKey FIPTYOFKSOWKTF-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 1

XLogP3 0

XLogP 5.16

logP 5.2712

PSA 18.46

MR 79.474

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.57064

PM7_Total_Energy_ev -2988.67626

PM7_Electronic_Energy_ev -20382.17144

PM7_Dipole_Debye 1.818

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.013

PM7_LUMO_Energy_ev -0.213

PM7_COSMO_Area_square_ang 294.18

PM7_COSMO_Volue_cubic_ang 321.67

PM7_Electron_Affinity_ev 0.213

PM7_Ionization_Energy_ev 9.013

PM7_Energy_Gap_ev 8.8

PM7_Global_Hardness_ev 4.4

PM7_Global_Softness_ev 0.22727272727272727

PM7_Chemical_Potential_ev -4.613

PM7_Electronigativity_ev 4.613

PM7_Back_Donation_Energy_ev -1.1

PM7_Electrophilicity_ev 2.418155568181818

OPENEYE_Name 1,2-diphenoxybenzene

SMILES c1ccc(cc1)Oc2ccccc2Oc3ccccc3

Canonical_SMILES c1ccc(c(c1)Oc1ccccc1)Oc1ccccc1

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

InChI_3D 1S/C18H14O2/c1-3-9-15(10-4-1)19-17-13-7-8-14-18(17)20-16-11-5-2-6-12-16/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;;d7;s3;d4;s5;d6;s7;s8;d9s10;d11s12;d13;d14s17;s15s17;s16s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;-.0096,9.5285,0;-.8675,.4975,0;.8675,.4975,0;-.8756,9.0284,0;.8594,9.0335,0;-2.6011,4.2552,0;-2.607,5.2552,0;-.8675,1.5027,0;.8675,1.5027,0;-.8727,8.0232,0;.8623,8.0283,0;-1.7351,3.7552,0;-1.738,5.7604,0;0,2.0104,0;-.0037,7.5181,0;-.866,4.2604,0;-.8631,5.2655,0;0,3.7604,0;.0015,5.7681,0;0,-.5,0;-.0111,10.0285,0;-1.3001,.2469,0;1.3001,.2469,0;-1.309,9.2778,0;1.2913,9.2854,0;-3.0334,4.0039,0;-3.0411,5.5033,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3057,7.7732,0;1.2968,7.7809,0;-1.7343,3.2552,0;-1.7409,6.2604,0;

Duplicates ChEBI39274

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39274.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39274.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39274.sdf

Formula	C₁₈H₁₄O₂
MW	262.31
InChIKey	FIPTYOFKSOWKTF-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	1
XLogP3	0
XLogP	5.16
logP	5.2712
PSA	18.46
MR	79.474
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.57064
PM7_Total_Energy_ev	-2988.67626
PM7_Electronic_Energy_ev	-20382.17144
PM7_Dipole_Debye	1.818
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.013
PM7_LUMO_Energy_ev	-0.213
PM7_COSMO_Area_square_ang	294.18
PM7_COSMO_Volue_cubic_ang	321.67
PM7_Electron_Affinity_ev	0.213
PM7_Ionization_Energy_ev	9.013
PM7_Energy_Gap_ev	8.8
PM7_Global_Hardness_ev	4.4
PM7_Global_Softness_ev	0.22727272727272727
PM7_Chemical_Potential_ev	-4.613
PM7_Electronigativity_ev	4.613
PM7_Back_Donation_Energy_ev	-1.1
PM7_Electrophilicity_ev	2.418155568181818
OPENEYE_Name	1,2-diphenoxybenzene
SMILES	c1ccc(cc1)Oc2ccccc2Oc3ccccc3
Canonical_SMILES	c1ccc(c(c1)Oc1ccccc1)Oc1ccccc1
InChI	1/C18H14O2/c1-3-9-15(10-4-1)19-17-13-7-8-14-18(17)20-16-11-5-2-6-12-16/h1-14H
InChI_3D	1S/C18H14O2/c1-3-9-15(10-4-1)19-17-13-7-8-14-18(17)20-16-11-5-2-6-12-16/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;;d7;s3;d4;s5;d6;s7;s8;d9s10;d11s12;d13;d14s17;s15s17;s16s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;-.0096,9.5285,0;-.8675,.4975,0;.8675,.4975,0;-.8756,9.0284,0;.8594,9.0335,0;-2.6011,4.2552,0;-2.607,5.2552,0;-.8675,1.5027,0;.8675,1.5027,0;-.8727,8.0232,0;.8623,8.0283,0;-1.7351,3.7552,0;-1.738,5.7604,0;0,2.0104,0;-.0037,7.5181,0;-.866,4.2604,0;-.8631,5.2655,0;0,3.7604,0;.0015,5.7681,0;0,-.5,0;-.0111,10.0285,0;-1.3001,.2469,0;1.3001,.2469,0;-1.309,9.2778,0;1.2913,9.2854,0;-3.0334,4.0039,0;-3.0411,5.5033,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3057,7.7732,0;1.2968,7.7809,0;-1.7343,3.2552,0;-1.7409,6.2604,0;
Duplicates	ChEBI39274
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39274.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39274.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39274.sdf