CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06934 (6262)

Formula C₉H₁₁ClO

MW 170.64

InChIKey JZFUHAGLMZWKTF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.27

logP 2.3489

PSA 20.23

MR 46.9798

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.64409

PM7_Total_Energy_ev -1816.30175

PM7_Electronic_Energy_ev -9408.39578

PM7_Dipole_Debye 2.86768

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.928

PM7_LUMO_Energy_ev -0.171

PM7_COSMO_Area_square_ang 201.23

PM7_COSMO_Volue_cubic_ang 209.65

PM7_Electron_Affinity_ev 0.171

PM7_Ionization_Energy_ev 9.928

PM7_Energy_Gap_ev 9.757

PM7_Global_Hardness_ev 4.8785

PM7_Global_Softness_ev 0.204981039253869

PM7_Chemical_Potential_ev -5.0495

PM7_Electronigativity_ev 5.0495

PM7_Back_Donation_Energy_ev -1.219625

PM7_Electrophilicity_ev 2.613246925284411

OPENEYE_Name (1~{R})-3-chloro-1-phenyl-propan-1-ol

SMILES c1ccc(cc1)C(CCCl)O

Canonical_SMILES ClCC[C@H](c1ccccc1)O

InChI 1/C9H11ClO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2

InChI_3D 1S/C9H11ClO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2/t9-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,7,8,6,9,11,10/E:(2,3)(4,5)/rA:22cCCCCCCCCCOClHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s6s7;s9;s8;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;0,5.0104,0;0,3.0104,0;-1,3.0104,0;0,6.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,4.0104,0;-.5,4.0104,0;.5,5.0104,0;-.5,5.0104,0;.5,3.0104,0;-1.25,3.4434,0;

Duplicates DB06934

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06934.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06934.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06934.sdf

Formula	C₉H₁₁ClO
MW	170.64
InChIKey	JZFUHAGLMZWKTF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.27
logP	2.3489
PSA	20.23
MR	46.9798
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.64409
PM7_Total_Energy_ev	-1816.30175
PM7_Electronic_Energy_ev	-9408.39578
PM7_Dipole_Debye	2.86768
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.928
PM7_LUMO_Energy_ev	-0.171
PM7_COSMO_Area_square_ang	201.23
PM7_COSMO_Volue_cubic_ang	209.65
PM7_Electron_Affinity_ev	0.171
PM7_Ionization_Energy_ev	9.928
PM7_Energy_Gap_ev	9.757
PM7_Global_Hardness_ev	4.8785
PM7_Global_Softness_ev	0.204981039253869
PM7_Chemical_Potential_ev	-5.0495
PM7_Electronigativity_ev	5.0495
PM7_Back_Donation_Energy_ev	-1.219625
PM7_Electrophilicity_ev	2.613246925284411
OPENEYE_Name	(1~{R})-3-chloro-1-phenyl-propan-1-ol
SMILES	c1ccc(cc1)C(CCCl)O
Canonical_SMILES	ClCC[C@H](c1ccccc1)O
InChI	1/C9H11ClO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2
InChI_3D	1S/C9H11ClO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2/t9-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,7,8,6,9,11,10/E:(2,3)(4,5)/rA:22cCCCCCCCCCOClHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s6s7;s9;s8;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;0,5.0104,0;0,3.0104,0;-1,3.0104,0;0,6.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,4.0104,0;-.5,4.0104,0;.5,5.0104,0;-.5,5.0104,0;.5,3.0104,0;-1.25,3.4434,0;
Duplicates	DB06934
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06934.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06934.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06934.sdf