CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04415_p7 (4726)

Formula C₁₀H₁₅ClNO

MW 200.69

InChIKey YXWOYBQZWSLSMU-BJRRWMHNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 28

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.11

logP 0.4393

PSA 47.87

MR 55.7519

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 107.16047

PM7_Total_Energy_ev -2172.65965

PM7_Electronic_Energy_ev -12901.34147

PM7_Dipole_Debye 10.0433

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.79

PM7_LUMO_Energy_ev -3.909

PM7_COSMO_Area_square_ang 231.8

PM7_COSMO_Volue_cubic_ang 248.57

PM7_Electron_Affinity_ev 3.909

PM7_Ionization_Energy_ev 12.79

PM7_Energy_Gap_ev 8.881

PM7_Global_Hardness_ev 4.4405

PM7_Global_Softness_ev 0.22519986488008106

PM7_Chemical_Potential_ev -8.3495

PM7_Electronigativity_ev 8.3495

PM7_Back_Donation_Energy_ev -1.110125

PM7_Electrophilicity_ev 7.849808608264835

OPENEYE_Name [(1~{S},2~{R})-1-benzyl-3-chloro-2-hydroxy-propyl]ammonium

SMILES c1ccc(cc1)CC(C(CCl)O)[NH3+]

Canonical_SMILES ClC[C@@H]([C@H](Cc1ccccc1)[NH3+])O

InChI 1/C10H14ClNO/c11-7-10(13)9(12)6-8-4-2-1-3-5-8/h1-5,9-10,13H,6-7,12H2/p+1/fC10H15ClNO/h12H/q+1

InChI_3D 1S/C10H14ClNO/c11-7-10(13)9(12)6-8-4-2-1-3-5-8/h1-5,9-10,13H,6-7,12H2/p+1/t9-,10-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,7,8,6,9,10,13,11,12/E:(2,3)(4,5)/F:m/E:m/rA:28cCCCCCCCCCCN+OClHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s7;s8s9;s9;s10;s8;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s10;s11;s11;s12;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;0,6.0104,0;0,4.0104,0;0,5.0104,0;-1,4.0104,0;1,5.0104,0;0,7.0104,0;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;.5,6.0104,0;-.5,6.0104,0;.5,4.0104,0;-.5,5.0104,0;-1,3.5104,0;-1,4.5104,0;1.25,5.4434,0;-1.5,4.0104,0;

Duplicates DB04415_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04415_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04415_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04415_p7.sdf

Formula	C₁₀H₁₅ClNO
MW	200.69
InChIKey	YXWOYBQZWSLSMU-BJRRWMHNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	28
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.11
logP	0.4393
PSA	47.87
MR	55.7519
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	107.16047
PM7_Total_Energy_ev	-2172.65965
PM7_Electronic_Energy_ev	-12901.34147
PM7_Dipole_Debye	10.0433
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.79
PM7_LUMO_Energy_ev	-3.909
PM7_COSMO_Area_square_ang	231.8
PM7_COSMO_Volue_cubic_ang	248.57
PM7_Electron_Affinity_ev	3.909
PM7_Ionization_Energy_ev	12.79
PM7_Energy_Gap_ev	8.881
PM7_Global_Hardness_ev	4.4405
PM7_Global_Softness_ev	0.22519986488008106
PM7_Chemical_Potential_ev	-8.3495
PM7_Electronigativity_ev	8.3495
PM7_Back_Donation_Energy_ev	-1.110125
PM7_Electrophilicity_ev	7.849808608264835
OPENEYE_Name	[(1~{S},2~{R})-1-benzyl-3-chloro-2-hydroxy-propyl]ammonium
SMILES	c1ccc(cc1)CC(C(CCl)O)[NH3+]
Canonical_SMILES	ClC[C@@H]([C@H](Cc1ccccc1)[NH3+])O
InChI	1/C10H14ClNO/c11-7-10(13)9(12)6-8-4-2-1-3-5-8/h1-5,9-10,13H,6-7,12H2/p+1/fC10H15ClNO/h12H/q+1
InChI_3D	1S/C10H14ClNO/c11-7-10(13)9(12)6-8-4-2-1-3-5-8/h1-5,9-10,13H,6-7,12H2/p+1/t9-,10-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,7,8,6,9,10,13,11,12/E:(2,3)(4,5)/F:m/E:m/rA:28cCCCCCCCCCCN+OClHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s7;s8s9;s9;s10;s8;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s10;s11;s11;s12;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;0,6.0104,0;0,4.0104,0;0,5.0104,0;-1,4.0104,0;1,5.0104,0;0,7.0104,0;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;.5,6.0104,0;-.5,6.0104,0;.5,4.0104,0;-.5,5.0104,0;-1,3.5104,0;-1,4.5104,0;1.25,5.4434,0;-1.5,4.0104,0;
Duplicates	DB04415_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04415_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04415_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04415_p7.sdf