CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01527_p7 (1732)

Formula C₁₀H₁₅ClN

MW 184.69

InChIKey HXCXASJHZQXCKK-XRTKOIBRNA-O

Entry_Date 2023-09-01

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 133.0574

PM7_Total_Energy_ev -1878.05036

PM7_Electronic_Energy_ev -11411.71948

PM7_Dipole_Debye 8.22272

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.182

PM7_LUMO_Energy_ev -3.714

PM7_COSMO_Area_square_ang 212.16

PM7_COSMO_Volue_cubic_ang 237.14

PM7_Electron_Affinity_ev 3.714

PM7_Ionization_Energy_ev 13.182

PM7_Energy_Gap_ev 9.468

PM7_Global_Hardness_ev 4.734

PM7_Global_Softness_ev 0.21123785382340515

PM7_Chemical_Potential_ev -8.448

PM7_Electronigativity_ev 8.448

PM7_Back_Donation_Energy_ev -1.1835

PM7_Electrophilicity_ev 7.537885931558935

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

SMILES c1ccc(c(c1)CC(C)(C)[NH3+])Cl

Canonical_SMILES Clc1ccccc1CC([NH3+])(C)C

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

InChI_3D 1S/C10H14ClN/c1-10(2,12)7-8-5-3-4-6-9(8)11/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)/F:m/E:m/rA:27nCCCCCCCCCCN+ClHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;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;2.1051,3.3651,0;3.47,2.995,0;1.735,2.0001,0;2.6025,2.4976,0;3.0999,1.6301,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.5388,3.6138,0;1.6713,3.1164,0;1.8563,3.7988,0;3.2213,3.4288,0;3.7187,2.5613,0;3.9037,3.2437,0;1.4863,2.4339,0;1.9837,1.5664,0;3.5337,1.8788,0;2.6662,1.3814,0;3.3487,1.1963,0;

Duplicates DB01527_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01527_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01527_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01527_p7.sdf

Formula	C₁₀H₁₅ClN
MW	184.69
InChIKey	HXCXASJHZQXCKK-XRTKOIBRNA-O
Entry_Date	2023-09-01
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	133.0574
PM7_Total_Energy_ev	-1878.05036
PM7_Electronic_Energy_ev	-11411.71948
PM7_Dipole_Debye	8.22272
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.182
PM7_LUMO_Energy_ev	-3.714
PM7_COSMO_Area_square_ang	212.16
PM7_COSMO_Volue_cubic_ang	237.14
PM7_Electron_Affinity_ev	3.714
PM7_Ionization_Energy_ev	13.182
PM7_Energy_Gap_ev	9.468
PM7_Global_Hardness_ev	4.734
PM7_Global_Softness_ev	0.21123785382340515
PM7_Chemical_Potential_ev	-8.448
PM7_Electronigativity_ev	8.448
PM7_Back_Donation_Energy_ev	-1.1835
PM7_Electrophilicity_ev	7.537885931558935
OPENEYE_Name	[2-(2-chlorophenyl)-1,1-dimethyl-ethyl]ammonium
SMILES	c1ccc(c(c1)CC(C)(C)[NH3+])Cl
Canonical_SMILES	Clc1ccccc1CC([NH3+])(C)C
InChI	1/C10H14ClN/c1-10(2,12)7-8-5-3-4-6-9(8)11/h3-6H,7,12H2,1-2H3/p+1/fC10H15ClN/h12H/q+1
InChI_3D	1S/C10H14ClN/c1-10(2,12)7-8-5-3-4-6-9(8)11/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)/F:m/E:m/rA:27nCCCCCCCCCCN+ClHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;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;2.1051,3.3651,0;3.47,2.995,0;1.735,2.0001,0;2.6025,2.4976,0;3.0999,1.6301,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.5388,3.6138,0;1.6713,3.1164,0;1.8563,3.7988,0;3.2213,3.4288,0;3.7187,2.5613,0;3.9037,3.2437,0;1.4863,2.4339,0;1.9837,1.5664,0;3.5337,1.8788,0;2.6662,1.3814,0;3.3487,1.1963,0;
Duplicates	DB01527_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01527_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01527_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01527_p7.sdf