CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04415_p0 (4725)

Formula C₁₀H₁₄ClNO

MW 199.68

InChIKey YXWOYBQZWSLSMU-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 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.11

logP 1.8564

PSA 46.25

MR 54.4942

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.56426

PM7_Total_Energy_ev -2165.80978

PM7_Electronic_Energy_ev -12609.71356

PM7_Dipole_Debye 2.37925

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.589

PM7_LUMO_Energy_ev 0.064

PM7_COSMO_Area_square_ang 229.49

PM7_COSMO_Volue_cubic_ang 247.46

PM7_Electron_Affinity_ev -0.064

PM7_Ionization_Energy_ev 9.589

PM7_Energy_Gap_ev 9.653

PM7_Global_Hardness_ev 4.8265

PM7_Global_Softness_ev 0.20718947477468144

PM7_Chemical_Potential_ev -4.7625

PM7_Electronigativity_ev 4.7625

PM7_Back_Donation_Energy_ev -1.206625

PM7_Electrophilicity_ev 2.3496743240443387

OPENEYE_Name (2~{R},3~{S})-3-amino-1-chloro-4-phenyl-butan-2-ol

SMILES c1ccc(cc1)CC(C(CCl)O)N

Canonical_SMILES ClC[C@@H]([C@H](Cc1ccccc1)N)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

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/t9-,10-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,7,8,6,9,10,13,11,12/E:(2,3)(4,5)/rA:27cCCCCCCCCCCNOClHHHHHHHHHHHHHH/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;/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;1.25,3.5774,0;1.25,4.4434,0;-1.25,5.4434,0;

Duplicates DB04415_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04415_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04415_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04415_p0.sdf

Formula	C₁₀H₁₄ClNO
MW	199.68
InChIKey	YXWOYBQZWSLSMU-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	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.11
logP	1.8564
PSA	46.25
MR	54.4942
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.56426
PM7_Total_Energy_ev	-2165.80978
PM7_Electronic_Energy_ev	-12609.71356
PM7_Dipole_Debye	2.37925
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.589
PM7_LUMO_Energy_ev	0.064
PM7_COSMO_Area_square_ang	229.49
PM7_COSMO_Volue_cubic_ang	247.46
PM7_Electron_Affinity_ev	-0.064
PM7_Ionization_Energy_ev	9.589
PM7_Energy_Gap_ev	9.653
PM7_Global_Hardness_ev	4.8265
PM7_Global_Softness_ev	0.20718947477468144
PM7_Chemical_Potential_ev	-4.7625
PM7_Electronigativity_ev	4.7625
PM7_Back_Donation_Energy_ev	-1.206625
PM7_Electrophilicity_ev	2.3496743240443387
OPENEYE_Name	(2~{R},3~{S})-3-amino-1-chloro-4-phenyl-butan-2-ol
SMILES	c1ccc(cc1)CC(C(CCl)O)N
Canonical_SMILES	ClC[C@@H]([C@H](Cc1ccccc1)N)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
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/t9-,10-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,7,8,6,9,10,13,11,12/E:(2,3)(4,5)/rA:27cCCCCCCCCCCNOClHHHHHHHHHHHHHH/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;/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;1.25,3.5774,0;1.25,4.4434,0;-1.25,5.4434,0;
Duplicates	DB04415_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04415_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04415_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04415_p0.sdf