CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02803 (3072)

Formula C₉H₁₂O₂

MW 152.19

InChIKey JHWQMXKQJVAWKI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.58

logP 0.5823

PSA 40.46

MR 43.3456

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.76978

PM7_Total_Energy_ev -1857.87822

PM7_Electronic_Energy_ev -9555.3578

PM7_Dipole_Debye 2.32684

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.691

PM7_LUMO_Energy_ev 0.049

PM7_COSMO_Area_square_ang 194.74

PM7_COSMO_Volue_cubic_ang 198.73

PM7_Electron_Affinity_ev -0.049

PM7_Ionization_Energy_ev 9.691

PM7_Energy_Gap_ev 9.74

PM7_Global_Hardness_ev 4.87

PM7_Global_Softness_ev 0.2053388090349076

PM7_Chemical_Potential_ev -4.821

PM7_Electronigativity_ev 4.821

PM7_Back_Donation_Energy_ev -1.2175

PM7_Electrophilicity_ev 2.3862465092402463

OPENEYE_Name (2~{S})-3-phenylpropane-1,2-diol

SMILES c1ccc(cc1)CC(CO)O

Canonical_SMILES OC[C@H](Cc1ccccc1)O

InChI 1/C9H12O2/c10-7-9(11)6-8-4-2-1-3-5-8/h1-5,9-11H,6-7H2

InChI_3D 1S/C9H12O2/c10-7-9(11)6-8-4-2-1-3-5-8/h1-5,9-11H,6-7H2/t9-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,7,8,6,9,10,11/E:(2,3)(4,5)/rA:23cCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s7s8;s8;s9;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;0,5.0104,0;0,4.0104,0;0,6.0104,0;-1,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;.5,4.0104,0;-.433,6.2604,0;-1.25,3.5774,0;

Duplicates DB02803

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02803.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02803.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02803.sdf

Formula	C₉H₁₂O₂
MW	152.19
InChIKey	JHWQMXKQJVAWKI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.58
logP	0.5823
PSA	40.46
MR	43.3456
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.76978
PM7_Total_Energy_ev	-1857.87822
PM7_Electronic_Energy_ev	-9555.3578
PM7_Dipole_Debye	2.32684
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.691
PM7_LUMO_Energy_ev	0.049
PM7_COSMO_Area_square_ang	194.74
PM7_COSMO_Volue_cubic_ang	198.73
PM7_Electron_Affinity_ev	-0.049
PM7_Ionization_Energy_ev	9.691
PM7_Energy_Gap_ev	9.74
PM7_Global_Hardness_ev	4.87
PM7_Global_Softness_ev	0.2053388090349076
PM7_Chemical_Potential_ev	-4.821
PM7_Electronigativity_ev	4.821
PM7_Back_Donation_Energy_ev	-1.2175
PM7_Electrophilicity_ev	2.3862465092402463
OPENEYE_Name	(2~{S})-3-phenylpropane-1,2-diol
SMILES	c1ccc(cc1)CC(CO)O
Canonical_SMILES	OC[C@H](Cc1ccccc1)O
InChI	1/C9H12O2/c10-7-9(11)6-8-4-2-1-3-5-8/h1-5,9-11H,6-7H2
InChI_3D	1S/C9H12O2/c10-7-9(11)6-8-4-2-1-3-5-8/h1-5,9-11H,6-7H2/t9-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,7,8,6,9,10,11/E:(2,3)(4,5)/rA:23cCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s7s8;s8;s9;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;0,5.0104,0;0,4.0104,0;0,6.0104,0;-1,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;.5,4.0104,0;-.433,6.2604,0;-1.25,3.5774,0;
Duplicates	DB02803
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02803.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02803.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02803.sdf