CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13583_s0 (11347)

Formula C₁₀H₁₄O₃

MW 182.22

InChIKey JWDYCNIAQWPBHD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.7

logP 0.727

PSA 49.69

MR 49.8376

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.30035

PM7_Total_Energy_ev -2302.77605

PM7_Electronic_Energy_ev -12659.48173

PM7_Dipole_Debye 3.66491

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.821

PM7_LUMO_Energy_ev 0.236

PM7_COSMO_Area_square_ang 224.73

PM7_COSMO_Volue_cubic_ang 232.72

PM7_Electron_Affinity_ev -0.236

PM7_Ionization_Energy_ev 8.821

PM7_Energy_Gap_ev 9.057

PM7_Global_Hardness_ev 4.5285

PM7_Global_Softness_ev 0.2208236722976703

PM7_Chemical_Potential_ev -4.2925

PM7_Electronigativity_ev 4.2925

PM7_Back_Donation_Energy_ev -1.132125

PM7_Electrophilicity_ev 2.0343994976261457

OPENEYE_Name (2~{R})-3-(2-methylphenoxy)propane-1,2-diol

SMILES c1ccc(c(c1)C)OCC(CO)O

Canonical_SMILES OC[C@H](COc1ccccc1C)O

InChI 1/C10H14O3/c1-8-4-2-3-5-10(8)13-7-9(12)6-11/h2-5,9,11-12H,6-7H2,1H3

InChI_3D 1S/C10H14O3/c1-8-4-2-3-5-10(8)13-7-9(12)6-11/h2-5,9,11-12H,6-7H2,1H3/t9-/m1/s1

AuxInfo 1/0/N:7,1,2,3,4,8,9,5,10,6,11,12,13/rA:27cCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;s8s9;s8;s10;s6s9;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.3856,2.3732,0;-2.5981,4.5104,0;-.866,3.5104,0;-1.7321,4.0104,0;-3.4641,5.0104,0;-1.2321,4.8764,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-.616,3.9434,0;-1.116,3.0774,0;-1.9821,3.5774,0;-3.8971,4.7604,0;-1.4821,5.3094,0;

Duplicates DB13583_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13583_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13583_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13583_s0.sdf

Formula	C₁₀H₁₄O₃
MW	182.22
InChIKey	JWDYCNIAQWPBHD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.7
logP	0.727
PSA	49.69
MR	49.8376
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.30035
PM7_Total_Energy_ev	-2302.77605
PM7_Electronic_Energy_ev	-12659.48173
PM7_Dipole_Debye	3.66491
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.821
PM7_LUMO_Energy_ev	0.236
PM7_COSMO_Area_square_ang	224.73
PM7_COSMO_Volue_cubic_ang	232.72
PM7_Electron_Affinity_ev	-0.236
PM7_Ionization_Energy_ev	8.821
PM7_Energy_Gap_ev	9.057
PM7_Global_Hardness_ev	4.5285
PM7_Global_Softness_ev	0.2208236722976703
PM7_Chemical_Potential_ev	-4.2925
PM7_Electronigativity_ev	4.2925
PM7_Back_Donation_Energy_ev	-1.132125
PM7_Electrophilicity_ev	2.0343994976261457
OPENEYE_Name	(2~{R})-3-(2-methylphenoxy)propane-1,2-diol
SMILES	c1ccc(c(c1)C)OCC(CO)O
Canonical_SMILES	OC[C@H](COc1ccccc1C)O
InChI	1/C10H14O3/c1-8-4-2-3-5-10(8)13-7-9(12)6-11/h2-5,9,11-12H,6-7H2,1H3
InChI_3D	1S/C10H14O3/c1-8-4-2-3-5-10(8)13-7-9(12)6-11/h2-5,9,11-12H,6-7H2,1H3/t9-/m1/s1
AuxInfo	1/0/N:7,1,2,3,4,8,9,5,10,6,11,12,13/rA:27cCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;s8s9;s8;s10;s6s9;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.3856,2.3732,0;-2.5981,4.5104,0;-.866,3.5104,0;-1.7321,4.0104,0;-3.4641,5.0104,0;-1.2321,4.8764,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-.616,3.9434,0;-1.116,3.0774,0;-1.9821,3.5774,0;-3.8971,4.7604,0;-1.4821,5.3094,0;
Duplicates	DB13583_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13583_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13583_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13583_s0.sdf