CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14177 (11843)

Formula C₁₀H₁₂O₃

MW 180.2

InChIKey QELSKZZBTMNZEB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.71

logP 1.959

PSA 46.53

MR 49.3585

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.0204

PM7_Total_Energy_ev -2276.44251

PM7_Electronic_Energy_ev -11995.8847

PM7_Dipole_Debye 0.99435

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.658

PM7_LUMO_Energy_ev -0.505

PM7_COSMO_Area_square_ang 221.7

PM7_COSMO_Volue_cubic_ang 220.49

PM7_Electron_Affinity_ev 0.505

PM7_Ionization_Energy_ev 9.658

PM7_Energy_Gap_ev 9.153

PM7_Global_Hardness_ev 4.5765

PM7_Global_Softness_ev 0.2185075931388616

PM7_Chemical_Potential_ev -5.0815

PM7_Electronigativity_ev 5.0815

PM7_Back_Donation_Energy_ev -1.144125

PM7_Electrophilicity_ev 2.821112449470119

OPENEYE_Name propyl 4-hydroxybenzoate

SMILES c1cc(ccc1C(=O)OCCC)O

Canonical_SMILES CCCOC(=O)c1ccc(cc1)O

InChI 1/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3

InChI_3D 1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3

AuxInfo 1/0/N:8,9,1,2,3,4,10,5,6,7,12,11,13/E:(3,4)(5,6)/rA:25nCCCCCCCCCCOOOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s9;d7;s6;s7s10;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-4.5,0;.866,-3.5,0;.866,-2.5,0;-.866,-1.5,0;0,3.0104,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.366,-4.5,0;.366,-4.5,0;.866,-5,0;.366,-3.5,0;1.366,-3.5,0;.366,-2.5,0;1.366,-2.5,0;-.433,3.2604,0;

Duplicates DB14177

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14177.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14177.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14177.sdf

Formula	C₁₀H₁₂O₃
MW	180.2
InChIKey	QELSKZZBTMNZEB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.71
logP	1.959
PSA	46.53
MR	49.3585
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.0204
PM7_Total_Energy_ev	-2276.44251
PM7_Electronic_Energy_ev	-11995.8847
PM7_Dipole_Debye	0.99435
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.658
PM7_LUMO_Energy_ev	-0.505
PM7_COSMO_Area_square_ang	221.7
PM7_COSMO_Volue_cubic_ang	220.49
PM7_Electron_Affinity_ev	0.505
PM7_Ionization_Energy_ev	9.658
PM7_Energy_Gap_ev	9.153
PM7_Global_Hardness_ev	4.5765
PM7_Global_Softness_ev	0.2185075931388616
PM7_Chemical_Potential_ev	-5.0815
PM7_Electronigativity_ev	5.0815
PM7_Back_Donation_Energy_ev	-1.144125
PM7_Electrophilicity_ev	2.821112449470119
OPENEYE_Name	propyl 4-hydroxybenzoate
SMILES	c1cc(ccc1C(=O)OCCC)O
Canonical_SMILES	CCCOC(=O)c1ccc(cc1)O
InChI	1/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3
InChI_3D	1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3
AuxInfo	1/0/N:8,9,1,2,3,4,10,5,6,7,12,11,13/E:(3,4)(5,6)/rA:25nCCCCCCCCCCOOOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s9;d7;s6;s7s10;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-4.5,0;.866,-3.5,0;.866,-2.5,0;-.866,-1.5,0;0,3.0104,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.366,-4.5,0;.366,-4.5,0;.866,-5,0;.366,-3.5,0;1.366,-3.5,0;.366,-2.5,0;1.366,-2.5,0;-.433,3.2604,0;
Duplicates	DB14177
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14177.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14177.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14177.sdf