CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00676 (743)

Formula C₁₄H₁₂O₂

MW 212.25

InChIKey SESFRYSPDFLNCH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.4

logP 3.0436

PSA 26.3

MR 62.2085

ABS 0.55

Solubility very

Aggregator Fail

PM7_Heat_of_Formation_kcal_per_mol -32.62825

PM7_Total_Energy_ev -2471.61809

PM7_Electronic_Energy_ev -14599.44162

PM7_Dipole_Debye 2.30576

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.855

PM7_LUMO_Energy_ev -0.564

PM7_COSMO_Area_square_ang 253.53

PM7_COSMO_Volue_cubic_ang 263.7

PM7_Electron_Affinity_ev 0.564

PM7_Ionization_Energy_ev 9.855

PM7_Energy_Gap_ev 9.291

PM7_Global_Hardness_ev 4.6455

PM7_Global_Softness_ev 0.2152620815843289

PM7_Chemical_Potential_ev -5.2095

PM7_Electronigativity_ev 5.2095

PM7_Back_Donation_Energy_ev -1.161375

PM7_Electrophilicity_ev 2.9209870035518244

OPENEYE_Name benzyl benzoate

SMILES c1ccc(cc1)C(=O)OCc2ccccc2

Canonical_SMILES O=C(c1ccccc1)OCc1ccccc1

InChI 1/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2

InChI_3D 1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2

AuxInfo 1/0/N:2,1,5,6,3,4,9,10,7,8,14,12,11,13,15,16/E:(3,4)(5,6)(7,8)(9,10)/rA:28nCCCCCCCCCCCCCCOOHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;s12;d13;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;/rC:;-.866,7.5208,0;-.8675,.4975,0;.8675,.4975,0;.0015,7.0233,0;-1.7335,7.0233,0;-.8675,1.5027,0;.8675,1.5027,0;.0015,6.0181,0;-1.7335,6.0181,0;0,2.0104,0;-.866,5.5104,0;0,3.0104,0;-.866,4.5104,0;.866,3.5104,0;-.866,3.5104,0;0,-.5,0;-.866,8.0208,0;-1.3001,.2469,0;1.3001,.2469,0;.4341,7.2739,0;-2.1662,7.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4352,5.7694,0;-2.1673,5.7694,0;-.366,4.5104,0;-1.366,4.5104,0;

Duplicates DB00676

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00676.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00676.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00676.sdf

Formula	C₁₄H₁₂O₂
MW	212.25
InChIKey	SESFRYSPDFLNCH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.4
logP	3.0436
PSA	26.3
MR	62.2085
ABS	0.55
Solubility	very
Aggregator	Fail
PM7_Heat_of_Formation_kcal_per_mol	-32.62825
PM7_Total_Energy_ev	-2471.61809
PM7_Electronic_Energy_ev	-14599.44162
PM7_Dipole_Debye	2.30576
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.855
PM7_LUMO_Energy_ev	-0.564
PM7_COSMO_Area_square_ang	253.53
PM7_COSMO_Volue_cubic_ang	263.7
PM7_Electron_Affinity_ev	0.564
PM7_Ionization_Energy_ev	9.855
PM7_Energy_Gap_ev	9.291
PM7_Global_Hardness_ev	4.6455
PM7_Global_Softness_ev	0.2152620815843289
PM7_Chemical_Potential_ev	-5.2095
PM7_Electronigativity_ev	5.2095
PM7_Back_Donation_Energy_ev	-1.161375
PM7_Electrophilicity_ev	2.9209870035518244
OPENEYE_Name	benzyl benzoate
SMILES	c1ccc(cc1)C(=O)OCc2ccccc2
Canonical_SMILES	O=C(c1ccccc1)OCc1ccccc1
InChI	1/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2
InChI_3D	1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2
AuxInfo	1/0/N:2,1,5,6,3,4,9,10,7,8,14,12,11,13,15,16/E:(3,4)(5,6)(7,8)(9,10)/rA:28nCCCCCCCCCCCCCCOOHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;s12;d13;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;/rC:;-.866,7.5208,0;-.8675,.4975,0;.8675,.4975,0;.0015,7.0233,0;-1.7335,7.0233,0;-.8675,1.5027,0;.8675,1.5027,0;.0015,6.0181,0;-1.7335,6.0181,0;0,2.0104,0;-.866,5.5104,0;0,3.0104,0;-.866,4.5104,0;.866,3.5104,0;-.866,3.5104,0;0,-.5,0;-.866,8.0208,0;-1.3001,.2469,0;1.3001,.2469,0;.4341,7.2739,0;-2.1662,7.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4352,5.7694,0;-2.1673,5.7694,0;-.366,4.5104,0;-1.366,4.5104,0;
Duplicates	DB00676
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00676.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00676.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00676.sdf