CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34722 (11199)

Formula C₁₃H₁₀O₃

MW 214.22

InChIKey ROORDVPLFPIABK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 4

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 3.6

logP 3.2644

PSA 35.53

MR 59.536

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.75265

PM7_Total_Energy_ev -2616.43551

PM7_Electronic_Energy_ev -14955.34926

PM7_Dipole_Debye 0.29225

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.819

PM7_LUMO_Energy_ev -0.586

PM7_COSMO_Area_square_ang 244.71

PM7_COSMO_Volue_cubic_ang 253.65

PM7_Electron_Affinity_ev 0.586

PM7_Ionization_Energy_ev 9.819

PM7_Energy_Gap_ev 9.233

PM7_Global_Hardness_ev 4.6165

PM7_Global_Softness_ev 0.21661431820643345

PM7_Chemical_Potential_ev -5.2025

PM7_Electronigativity_ev 5.2025

PM7_Back_Donation_Energy_ev -1.154125

PM7_Electrophilicity_ev 2.9314422452074083

OPENEYE_Name diphenyl carbonate

SMILES c1ccc(cc1)OC(=O)Oc2ccccc2

Canonical_SMILES O=C(Oc1ccccc1)Oc1ccccc1

InChI 1/C13H10O3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H

InChI_3D 1S/C13H10O3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(15,16)/rA:26nCCCCCCCCCCCCCOOOHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;s11s13;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;/rC:;3.4731,6.0156,0;-.8675,.4975,0;.8675,.4975,0;3.476,5.0156,0;2.6085,6.5181,0;-.8675,1.5027,0;.8675,1.5027,0;2.6055,4.513,0;1.738,6.0155,0;0,2.0104,0;1.7321,5.0104,0;.866,3.5104,0;1.7321,3.0104,0;0,3.0104,0;.866,4.5104,0;0,-.5,0;3.9061,6.2656,0;-1.3001,.2469,0;1.3001,.2469,0;3.9094,4.7662,0;2.6092,7.0181,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.607,4.013,0;1.3057,6.2668,0;

Duplicates ChEBI34722

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34722.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34722.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34722.sdf

Formula	C₁₃H₁₀O₃
MW	214.22
InChIKey	ROORDVPLFPIABK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	4
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	3.6
logP	3.2644
PSA	35.53
MR	59.536
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.75265
PM7_Total_Energy_ev	-2616.43551
PM7_Electronic_Energy_ev	-14955.34926
PM7_Dipole_Debye	0.29225
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.819
PM7_LUMO_Energy_ev	-0.586
PM7_COSMO_Area_square_ang	244.71
PM7_COSMO_Volue_cubic_ang	253.65
PM7_Electron_Affinity_ev	0.586
PM7_Ionization_Energy_ev	9.819
PM7_Energy_Gap_ev	9.233
PM7_Global_Hardness_ev	4.6165
PM7_Global_Softness_ev	0.21661431820643345
PM7_Chemical_Potential_ev	-5.2025
PM7_Electronigativity_ev	5.2025
PM7_Back_Donation_Energy_ev	-1.154125
PM7_Electrophilicity_ev	2.9314422452074083
OPENEYE_Name	diphenyl carbonate
SMILES	c1ccc(cc1)OC(=O)Oc2ccccc2
Canonical_SMILES	O=C(Oc1ccccc1)Oc1ccccc1
InChI	1/C13H10O3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H
InChI_3D	1S/C13H10O3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(15,16)/rA:26nCCCCCCCCCCCCCOOOHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;s11s13;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;/rC:;3.4731,6.0156,0;-.8675,.4975,0;.8675,.4975,0;3.476,5.0156,0;2.6085,6.5181,0;-.8675,1.5027,0;.8675,1.5027,0;2.6055,4.513,0;1.738,6.0155,0;0,2.0104,0;1.7321,5.0104,0;.866,3.5104,0;1.7321,3.0104,0;0,3.0104,0;.866,4.5104,0;0,-.5,0;3.9061,6.2656,0;-1.3001,.2469,0;1.3001,.2469,0;3.9094,4.7662,0;2.6092,7.0181,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.607,4.013,0;1.3057,6.2668,0;
Duplicates	ChEBI34722
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34722.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34722.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34722.sdf