CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13780_m1 (11569)

Formula C₁₀H₁₀ClO₃

MW 213.64

InChIKey TXCGAZHTZHNUAI-NEFWEXAMNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 25

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.9

logP 2.582

PSA 46.53

MR 54.1748

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.62821

PM7_Total_Energy_ev -2517.99495

PM7_Electronic_Energy_ev -13895.29943

PM7_Dipole_Debye 10.32913

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.821

PM7_LUMO_Energy_ev 2.775

PM7_COSMO_Area_square_ang 227.12

PM7_COSMO_Volue_cubic_ang 243

PM7_Electron_Affinity_ev -2.775

PM7_Ionization_Energy_ev 4.821

PM7_Energy_Gap_ev 7.596

PM7_Global_Hardness_ev 3.798

PM7_Global_Softness_ev 0.2632964718272775

PM7_Chemical_Potential_ev -1.023

PM7_Electronigativity_ev 1.023

PM7_Back_Donation_Energy_ev -0.9495

PM7_Electrophilicity_ev 0.13777369668246445

OPENEYE_Name 2-(4-chlorophenoxy)-2-methyl-propanoate

SMILES c1cc(ccc1OC(C(=O)[O-])(C)C)Cl

Canonical_SMILES OC(=O)C(Oc1ccc(cc1)Cl)(C)C

InChI 1/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)/p-1/fC10H10ClO3/q-1

InChI_3D 1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)

AuxInfo 1/1/N:8,9,3,4,1,2,6,5,7,10,14,11,12,13/E:(1,2)(3,4)(5,6)(12,13)/F:m/E:m/rA:24nCCCCCCCCCCO-OOClHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s7s8s9;s7;d7;s5s10;s6;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.7321,-2.75,0;.366,-3.116,0;1.366,-1.384,0;.866,-2.25,0;2.5981,-2.25,0;1.7321,-3.75,0;0,-1.75,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.799,-3.366,0;-.067,-2.866,0;.116,-3.549,0;.933,-1.134,0;1.616,-.951,0;1.799,-1.634,0;

Duplicates DB13780_m1;DB13780_m2

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13780_m1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13780_m1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13780_m1.sdf

Formula	C₁₀H₁₀ClO₃
MW	213.64
InChIKey	TXCGAZHTZHNUAI-NEFWEXAMNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	25
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.9
logP	2.582
PSA	46.53
MR	54.1748
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.62821
PM7_Total_Energy_ev	-2517.99495
PM7_Electronic_Energy_ev	-13895.29943
PM7_Dipole_Debye	10.32913
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.821
PM7_LUMO_Energy_ev	2.775
PM7_COSMO_Area_square_ang	227.12
PM7_COSMO_Volue_cubic_ang	243
PM7_Electron_Affinity_ev	-2.775
PM7_Ionization_Energy_ev	4.821
PM7_Energy_Gap_ev	7.596
PM7_Global_Hardness_ev	3.798
PM7_Global_Softness_ev	0.2632964718272775
PM7_Chemical_Potential_ev	-1.023
PM7_Electronigativity_ev	1.023
PM7_Back_Donation_Energy_ev	-0.9495
PM7_Electrophilicity_ev	0.13777369668246445
OPENEYE_Name	2-(4-chlorophenoxy)-2-methyl-propanoate
SMILES	c1cc(ccc1OC(C(=O)[O-])(C)C)Cl
Canonical_SMILES	OC(=O)C(Oc1ccc(cc1)Cl)(C)C
InChI	1/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)/p-1/fC10H10ClO3/q-1
InChI_3D	1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)
AuxInfo	1/1/N:8,9,3,4,1,2,6,5,7,10,14,11,12,13/E:(1,2)(3,4)(5,6)(12,13)/F:m/E:m/rA:24nCCCCCCCCCCO-OOClHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s7s8s9;s7;d7;s5s10;s6;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.7321,-2.75,0;.366,-3.116,0;1.366,-1.384,0;.866,-2.25,0;2.5981,-2.25,0;1.7321,-3.75,0;0,-1.75,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.799,-3.366,0;-.067,-2.866,0;.116,-3.549,0;.933,-1.134,0;1.616,-.951,0;1.799,-1.634,0;
Duplicates	DB13780_m1;DB13780_m2
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13780_m1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13780_m1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13780_m1.sdf