CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3646_p7 (1420)

Formula C₁₀H₁₅ClN

MW 184.69

InChIKey ZCKAMNXUHHNZLN-XRTKOIBRNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 27

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.87

logP 1.903

PSA 27.64

MR 54.8421

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 141.33194

PM7_Total_Energy_ev -1877.71137

PM7_Electronic_Energy_ev -11105.12188

PM7_Dipole_Debye 18.71236

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.353

PM7_LUMO_Energy_ev -3.701

PM7_COSMO_Area_square_ang 221.35

PM7_COSMO_Volue_cubic_ang 240.51

PM7_Electron_Affinity_ev 3.701

PM7_Ionization_Energy_ev 12.353

PM7_Energy_Gap_ev 8.652

PM7_Global_Hardness_ev 4.326

PM7_Global_Softness_ev 0.2311604253351826

PM7_Chemical_Potential_ev -8.027

PM7_Electronigativity_ev 8.027

PM7_Back_Donation_Energy_ev -1.0815

PM7_Electrophilicity_ev 7.447148520573278

OPENEYE_Name [2-(4-chlorophenyl)-1,1-dimethyl-ethyl]ammonium

SMILES c1cc(ccc1CC(C)(C)[NH3+])Cl

Canonical_SMILES CC(Cc1ccc(cc1)Cl)([NH3+])C

InChI 1/C10H14ClN/c1-10(2,12)7-8-3-5-9(11)6-4-8/h3-6H,7,12H2,1-2H3/p+1/fC10H15ClN/h12H/q+1

InChI_3D 1S/C10H14ClN/c1-10(2,12)7-8-3-5-9(11)6-4-8/h3-6H,7,12H2,1-2H3/p+1

AuxInfo 1/1/N:7,8,1,2,3,4,9,5,6,10,12,11/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:27nCCCCCCCCCCN+ClHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s7s8s9;s10;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-2,0;0,-3,0;0,-1,0;0,-2,0;-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,-1.5,0;1,-2.5,0;1.5,-2,0;.5,-3,0;-.5,-3,0;0,-3.5,0;.5,-1,0;-.5,-1,0;-1,-1.5,0;-1,-2.5,0;-1.5,-2,0;

Duplicates ChEBI3646_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3646_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3646_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3646_p7.sdf

Formula	C₁₀H₁₅ClN
MW	184.69
InChIKey	ZCKAMNXUHHNZLN-XRTKOIBRNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	27
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.87
logP	1.903
PSA	27.64
MR	54.8421
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	141.33194
PM7_Total_Energy_ev	-1877.71137
PM7_Electronic_Energy_ev	-11105.12188
PM7_Dipole_Debye	18.71236
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.353
PM7_LUMO_Energy_ev	-3.701
PM7_COSMO_Area_square_ang	221.35
PM7_COSMO_Volue_cubic_ang	240.51
PM7_Electron_Affinity_ev	3.701
PM7_Ionization_Energy_ev	12.353
PM7_Energy_Gap_ev	8.652
PM7_Global_Hardness_ev	4.326
PM7_Global_Softness_ev	0.2311604253351826
PM7_Chemical_Potential_ev	-8.027
PM7_Electronigativity_ev	8.027
PM7_Back_Donation_Energy_ev	-1.0815
PM7_Electrophilicity_ev	7.447148520573278
OPENEYE_Name	[2-(4-chlorophenyl)-1,1-dimethyl-ethyl]ammonium
SMILES	c1cc(ccc1CC(C)(C)[NH3+])Cl
Canonical_SMILES	CC(Cc1ccc(cc1)Cl)([NH3+])C
InChI	1/C10H14ClN/c1-10(2,12)7-8-3-5-9(11)6-4-8/h3-6H,7,12H2,1-2H3/p+1/fC10H15ClN/h12H/q+1
InChI_3D	1S/C10H14ClN/c1-10(2,12)7-8-3-5-9(11)6-4-8/h3-6H,7,12H2,1-2H3/p+1
AuxInfo	1/1/N:7,8,1,2,3,4,9,5,6,10,12,11/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:27nCCCCCCCCCCN+ClHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s7s8s9;s10;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-2,0;0,-3,0;0,-1,0;0,-2,0;-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,-1.5,0;1,-2.5,0;1.5,-2,0;.5,-3,0;-.5,-3,0;0,-3.5,0;.5,-1,0;-.5,-1,0;-1,-1.5,0;-1,-2.5,0;-1.5,-2,0;
Duplicates	ChEBI3646_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3646_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3646_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3646_p7.sdf