CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09004_s0_p7 (8644)

Formula C₁₄H₂₃ClNO

MW 256.79

InChIKey KVHHQGIIZCJATJ-UHORSJBENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.11

logP 1.4141

PSA 24.67

MR 75.4205

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 88.91656

PM7_Total_Energy_ev -2772.39546

PM7_Electronic_Energy_ev -19740.12774

PM7_Dipole_Debye 22.10668

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.681

PM7_LUMO_Energy_ev -4.157

PM7_COSMO_Area_square_ang 295.09

PM7_COSMO_Volue_cubic_ang 340.23

PM7_Electron_Affinity_ev 4.157

PM7_Ionization_Energy_ev 11.681

PM7_Energy_Gap_ev 7.524

PM7_Global_Hardness_ev 3.762

PM7_Global_Softness_ev 0.2658160552897395

PM7_Chemical_Potential_ev -7.919

PM7_Electronigativity_ev 7.919

PM7_Back_Donation_Energy_ev -0.9405

PM7_Electrophilicity_ev 8.334736975013291

OPENEYE_Name [(2~{S},3~{R})-4-(4-chlorophenyl)-3-hydroxy-2,3-dimethyl-butyl]-dimethyl-ammonium

SMILES c1cc(ccc1CC(C)(C(C)C[NH+](C)C)O)Cl

Canonical_SMILES C[C@H]([C@@](Cc1ccc(cc1)Cl)(O)C)C[NH+](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/p+1/fC14H23ClNO/h16H/q+1

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/p+1/t11-,14+/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:40cCCCCCCCCCCCCCCN+OClHHHHHHHHHHHHHHHHHHHHHHH/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;s15;/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;-1,-5,0;0,-6,0;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,-4.5,0;-1,-5.5,0;-1.5,-5,0;-.5,-6,0;.5,-6,0;0,-6.5,0;.5,-1,0;-.5,-1,0;.5,-4,0;-.5,-4,0;.5,-3,0;-1.25,-1.567,0;.5,-5,0;

Duplicates DB09004_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09004_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09004_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09004_s0_p7.sdf

Formula	C₁₄H₂₃ClNO
MW	256.79
InChIKey	KVHHQGIIZCJATJ-UHORSJBENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.11
logP	1.4141
PSA	24.67
MR	75.4205
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	88.91656
PM7_Total_Energy_ev	-2772.39546
PM7_Electronic_Energy_ev	-19740.12774
PM7_Dipole_Debye	22.10668
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.681
PM7_LUMO_Energy_ev	-4.157
PM7_COSMO_Area_square_ang	295.09
PM7_COSMO_Volue_cubic_ang	340.23
PM7_Electron_Affinity_ev	4.157
PM7_Ionization_Energy_ev	11.681
PM7_Energy_Gap_ev	7.524
PM7_Global_Hardness_ev	3.762
PM7_Global_Softness_ev	0.2658160552897395
PM7_Chemical_Potential_ev	-7.919
PM7_Electronigativity_ev	7.919
PM7_Back_Donation_Energy_ev	-0.9405
PM7_Electrophilicity_ev	8.334736975013291
OPENEYE_Name	[(2~{S},3~{R})-4-(4-chlorophenyl)-3-hydroxy-2,3-dimethyl-butyl]-dimethyl-ammonium
SMILES	c1cc(ccc1CC(C)(C(C)C[NH+](C)C)O)Cl
Canonical_SMILES	C[C@H]([C@@](Cc1ccc(cc1)Cl)(O)C)C[NH+](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/p+1/fC14H23ClNO/h16H/q+1
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/p+1/t11-,14+/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:40cCCCCCCCCCCCCCCN+OClHHHHHHHHHHHHHHHHHHHHHHH/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;s15;/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;-1,-5,0;0,-6,0;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,-4.5,0;-1,-5.5,0;-1.5,-5,0;-.5,-6,0;.5,-6,0;0,-6.5,0;.5,-1,0;-.5,-1,0;.5,-4,0;-.5,-4,0;.5,-3,0;-1.25,-1.567,0;.5,-5,0;
Duplicates	DB09004_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09004_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09004_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09004_s0_p7.sdf