CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09004_s0_p0 (8643)

Formula C₁₄H₂₂ClNO

MW 255.79

InChIKey KVHHQGIIZCJATJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.11

logP 2.8312

PSA 23.47

MR 74.1628

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.15039

PM7_Total_Energy_ev -2765.27521

PM7_Electronic_Energy_ev -19404.97926

PM7_Dipole_Debye 4.4475

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.867

PM7_LUMO_Energy_ev -0.056

PM7_COSMO_Area_square_ang 293.87

PM7_COSMO_Volue_cubic_ang 336.5

PM7_Electron_Affinity_ev 0.056

PM7_Ionization_Energy_ev 8.867

PM7_Energy_Gap_ev 8.811

PM7_Global_Hardness_ev 4.4055

PM7_Global_Softness_ev 0.22698899103393486

PM7_Chemical_Potential_ev -4.4615

PM7_Electronigativity_ev 4.4615

PM7_Back_Donation_Energy_ev -1.101375

PM7_Electrophilicity_ev 2.259105918737941

OPENEYE_Name (2~{R},3~{S})-1-(4-chlorophenyl)-4-(dimethylamino)-2,3-dimethyl-butan-2-ol

SMILES c1cc(ccc1CC(C)(C(C)CN(C)C)O)Cl

Canonical_SMILES C[C@H]([C@@](Cc1ccc(cc1)Cl)(O)C)CN(C)C

InChI 1/C14H22ClNO/c1-11(10-16(3)4)14(2,17)9-12-5-7-13(15)8-6-12/h5-8,11,17H,9-10H2,1-4H3

InChI_3D 1S/C14H22ClNO/c1-11(10-16(3)4)14(2,17)9-12-5-7-13(15)8-6-12/h5-8,11,17H,9-10H2,1-4H3/t11-,14+/m0/s1

AuxInfo 1/0/N:7,8,9,10,1,2,3,4,11,12,13,5,6,14,17,15,16/E:(3,4)(5,6)(7,8)/rA:39cCCCCCCCCCCCCCCNOClHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s5;;s7s12;s8s11s13;s9s10s12;s14;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1,-3,0;1,-2,0;.866,-5.5,0;-.866,-5.5,0;0,-1,0;0,-4,0;0,-3,0;0,-2,0;0,-5,0;-1,-2,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,-2.5,0;-1,-3.5,0;-1.5,-3,0;1,-2.5,0;1,-1.5,0;1.5,-2,0;1.116,-5.067,0;.616,-5.933,0;1.299,-5.75,0;-.616,-5.933,0;-1.116,-5.067,0;-1.299,-5.75,0;.5,-1,0;-.5,-1,0;.5,-4,0;-.5,-4,0;.5,-3,0;-1.25,-1.567,0;

Duplicates DB09004_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09004_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09004_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09004_s0_p0.sdf

Formula	C₁₄H₂₂ClNO
MW	255.79
InChIKey	KVHHQGIIZCJATJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.11
logP	2.8312
PSA	23.47
MR	74.1628
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.15039
PM7_Total_Energy_ev	-2765.27521
PM7_Electronic_Energy_ev	-19404.97926
PM7_Dipole_Debye	4.4475
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.867
PM7_LUMO_Energy_ev	-0.056
PM7_COSMO_Area_square_ang	293.87
PM7_COSMO_Volue_cubic_ang	336.5
PM7_Electron_Affinity_ev	0.056
PM7_Ionization_Energy_ev	8.867
PM7_Energy_Gap_ev	8.811
PM7_Global_Hardness_ev	4.4055
PM7_Global_Softness_ev	0.22698899103393486
PM7_Chemical_Potential_ev	-4.4615
PM7_Electronigativity_ev	4.4615
PM7_Back_Donation_Energy_ev	-1.101375
PM7_Electrophilicity_ev	2.259105918737941
OPENEYE_Name	(2~{R},3~{S})-1-(4-chlorophenyl)-4-(dimethylamino)-2,3-dimethyl-butan-2-ol
SMILES	c1cc(ccc1CC(C)(C(C)CN(C)C)O)Cl
Canonical_SMILES	C[C@H]([C@@](Cc1ccc(cc1)Cl)(O)C)CN(C)C
InChI	1/C14H22ClNO/c1-11(10-16(3)4)14(2,17)9-12-5-7-13(15)8-6-12/h5-8,11,17H,9-10H2,1-4H3
InChI_3D	1S/C14H22ClNO/c1-11(10-16(3)4)14(2,17)9-12-5-7-13(15)8-6-12/h5-8,11,17H,9-10H2,1-4H3/t11-,14+/m0/s1
AuxInfo	1/0/N:7,8,9,10,1,2,3,4,11,12,13,5,6,14,17,15,16/E:(3,4)(5,6)(7,8)/rA:39cCCCCCCCCCCCCCCNOClHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s5;;s7s12;s8s11s13;s9s10s12;s14;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1,-3,0;1,-2,0;.866,-5.5,0;-.866,-5.5,0;0,-1,0;0,-4,0;0,-3,0;0,-2,0;0,-5,0;-1,-2,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,-2.5,0;-1,-3.5,0;-1.5,-3,0;1,-2.5,0;1,-1.5,0;1.5,-2,0;1.116,-5.067,0;.616,-5.933,0;1.299,-5.75,0;-.616,-5.933,0;-1.116,-5.067,0;-1.299,-5.75,0;.5,-1,0;-.5,-1,0;.5,-4,0;-.5,-4,0;.5,-3,0;-1.25,-1.567,0;
Duplicates	DB09004_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09004_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09004_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09004_s0_p0.sdf