CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07860_p7 (7361)

Formula C₁₄H₁₅ClN

MW 232.73

InChIKey PNKKPFLBOWGVSF-FZIVPUPANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

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 3.66

logP 2.7138

PSA 27.64

MR 69.6771

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 185.93092

PM7_Total_Energy_ev -2368.07423

PM7_Electronic_Energy_ev -15484.85539

PM7_Dipole_Debye 14.21768

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.484

PM7_LUMO_Energy_ev -3.851

PM7_COSMO_Area_square_ang 263.64

PM7_COSMO_Volue_cubic_ang 290

PM7_Electron_Affinity_ev 3.851

PM7_Ionization_Energy_ev 12.484

PM7_Energy_Gap_ev 8.633

PM7_Global_Hardness_ev 4.3165

PM7_Global_Softness_ev 0.23166917641607784

PM7_Chemical_Potential_ev -8.1675

PM7_Electronigativity_ev 8.1675

PM7_Back_Donation_Energy_ev -1.079125

PM7_Electrophilicity_ev 7.727100225877447

OPENEYE_Name [(2~{R})-2-(4-chlorophenyl)-2-phenyl-ethyl]ammonium

SMILES c1ccc(cc1)C(c2ccc(cc2)Cl)C[NH3+]

Canonical_SMILES [NH3+]C[C@H](c1ccccc1)c1ccc(cc1)Cl

InChI 1/C14H14ClN/c15-13-8-6-12(7-9-13)14(10-16)11-4-2-1-3-5-11/h1-9,14H,10,16H2/p+1/fC14H15ClN/h16H/q+1

InChI_3D 1S/C14H14ClN/c15-13-8-6-12(7-9-13)14(10-16)11-4-2-1-3-5-11/h1-9,14H,10,16H2/p+1/t14-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,13,10,11,12,14,16,15/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:31cCCCCCCCCCCCCCCN+ClHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;s10s11s13;s13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s15;s15;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,6.0079,0;.8675,6.0079,0;-.8675,7.0131,0;.8675,7.0131,0;0,2.0104,0;0,5.5104,0;0,7.5208,0;-1,3.7604,0;0,3.7604,0;-2,3.7604,0;0,8.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3002,5.7573,0;1.3001,5.7573,0;-1.3012,7.2618,0;1.3012,7.2618,0;-1,3.2604,0;-1,4.2604,0;.5,3.7604,0;-2,3.2604,0;-2,4.2604,0;-2.5,3.7604,0;

Duplicates DB07860_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07860_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07860_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07860_p7.sdf

Formula	C₁₄H₁₅ClN
MW	232.73
InChIKey	PNKKPFLBOWGVSF-FZIVPUPANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
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	3.66
logP	2.7138
PSA	27.64
MR	69.6771
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	185.93092
PM7_Total_Energy_ev	-2368.07423
PM7_Electronic_Energy_ev	-15484.85539
PM7_Dipole_Debye	14.21768
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.484
PM7_LUMO_Energy_ev	-3.851
PM7_COSMO_Area_square_ang	263.64
PM7_COSMO_Volue_cubic_ang	290
PM7_Electron_Affinity_ev	3.851
PM7_Ionization_Energy_ev	12.484
PM7_Energy_Gap_ev	8.633
PM7_Global_Hardness_ev	4.3165
PM7_Global_Softness_ev	0.23166917641607784
PM7_Chemical_Potential_ev	-8.1675
PM7_Electronigativity_ev	8.1675
PM7_Back_Donation_Energy_ev	-1.079125
PM7_Electrophilicity_ev	7.727100225877447
OPENEYE_Name	[(2~{R})-2-(4-chlorophenyl)-2-phenyl-ethyl]ammonium
SMILES	c1ccc(cc1)C(c2ccc(cc2)Cl)C[NH3+]
Canonical_SMILES	[NH3+]C[C@H](c1ccccc1)c1ccc(cc1)Cl
InChI	1/C14H14ClN/c15-13-8-6-12(7-9-13)14(10-16)11-4-2-1-3-5-11/h1-9,14H,10,16H2/p+1/fC14H15ClN/h16H/q+1
InChI_3D	1S/C14H14ClN/c15-13-8-6-12(7-9-13)14(10-16)11-4-2-1-3-5-11/h1-9,14H,10,16H2/p+1/t14-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,13,10,11,12,14,16,15/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:31cCCCCCCCCCCCCCCN+ClHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;s10s11s13;s13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s15;s15;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,6.0079,0;.8675,6.0079,0;-.8675,7.0131,0;.8675,7.0131,0;0,2.0104,0;0,5.5104,0;0,7.5208,0;-1,3.7604,0;0,3.7604,0;-2,3.7604,0;0,8.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3002,5.7573,0;1.3001,5.7573,0;-1.3012,7.2618,0;1.3012,7.2618,0;-1,3.2604,0;-1,4.2604,0;.5,3.7604,0;-2,3.2604,0;-2,4.2604,0;-2.5,3.7604,0;
Duplicates	DB07860_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07860_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07860_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07860_p7.sdf