CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13852_s0_p7 (11659)

Formula C₁₂H₁₉ClN

MW 212.74

InChIKey XXVROGAVTTXONC-MPSJAUIZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.36

logP 1.8099

PSA 16.61

MR 64.2984

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 134.90469

PM7_Total_Energy_ev -2177.46908

PM7_Electronic_Energy_ev -13928.07079

PM7_Dipole_Debye 6.0501

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.535

PM7_LUMO_Energy_ev -3.764

PM7_COSMO_Area_square_ang 259.27

PM7_COSMO_Volue_cubic_ang 283.14

PM7_Electron_Affinity_ev 3.764

PM7_Ionization_Energy_ev 12.535

PM7_Energy_Gap_ev 8.771

PM7_Global_Hardness_ev 4.3855

PM7_Global_Softness_ev 0.22802417056207958

PM7_Chemical_Potential_ev -8.1495

PM7_Electronigativity_ev 8.1495

PM7_Back_Donation_Energy_ev -1.096375

PM7_Electrophilicity_ev 7.572038564587847

OPENEYE_Name 3-chloropropyl-[(1~{S})-1-methyl-2-phenyl-ethyl]ammonium

SMILES c1ccc(cc1)CC(C)[NH2+]CCCCl

Canonical_SMILES ClCCC[NH2+][C@H](Cc1ccccc1)C

InChI 1/C12H18ClN/c1-11(14-9-5-8-13)10-12-6-3-2-4-7-12/h2-4,6-7,11,14H,5,8-10H2,1H3/p+1/fC12H19ClN/h14H/q+1

InChI_3D 1S/C12H18ClN/c1-11(14-9-5-8-13)10-12-6-3-2-4-7-12/h2-4,6-7,11,14H,5,8-10H2,1H3/p+1/t11-/m0/s1

AuxInfo 1/1/N:7,1,2,3,9,4,5,11,10,8,12,6,14,13/E:(3,4)(6,7)/F:m/E:m/rA:33cCCCCCCCCCCCCN+ClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;;s9;s9;s7s8;s10s12;s11;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2,3.0104,0;0,3.0104,0;-1,6.0104,0;-1,5.0104,0;-1,7.0104,0;-1,3.0104,0;-1,4.0104,0;-1,8.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2,2.5104,0;-2,3.5104,0;-2.5,3.0104,0;0,3.5104,0;.5,3.0104,0;-1.5,6.0104,0;-.5,6.0104,0;-.5,5.0104,0;-1.5,5.0104,0;-.5,7.0104,0;-1.5,7.0104,0;-1,2.5104,0;-.5,4.0104,0;-1.5,4.0104,0;

Duplicates DB13852_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13852_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13852_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13852_s0_p7.sdf

Formula	C₁₂H₁₉ClN
MW	212.74
InChIKey	XXVROGAVTTXONC-MPSJAUIZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.36
logP	1.8099
PSA	16.61
MR	64.2984
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	134.90469
PM7_Total_Energy_ev	-2177.46908
PM7_Electronic_Energy_ev	-13928.07079
PM7_Dipole_Debye	6.0501
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.535
PM7_LUMO_Energy_ev	-3.764
PM7_COSMO_Area_square_ang	259.27
PM7_COSMO_Volue_cubic_ang	283.14
PM7_Electron_Affinity_ev	3.764
PM7_Ionization_Energy_ev	12.535
PM7_Energy_Gap_ev	8.771
PM7_Global_Hardness_ev	4.3855
PM7_Global_Softness_ev	0.22802417056207958
PM7_Chemical_Potential_ev	-8.1495
PM7_Electronigativity_ev	8.1495
PM7_Back_Donation_Energy_ev	-1.096375
PM7_Electrophilicity_ev	7.572038564587847
OPENEYE_Name	3-chloropropyl-[(1~{S})-1-methyl-2-phenyl-ethyl]ammonium
SMILES	c1ccc(cc1)CC(C)[NH2+]CCCCl
Canonical_SMILES	ClCCC[NH2+][C@H](Cc1ccccc1)C
InChI	1/C12H18ClN/c1-11(14-9-5-8-13)10-12-6-3-2-4-7-12/h2-4,6-7,11,14H,5,8-10H2,1H3/p+1/fC12H19ClN/h14H/q+1
InChI_3D	1S/C12H18ClN/c1-11(14-9-5-8-13)10-12-6-3-2-4-7-12/h2-4,6-7,11,14H,5,8-10H2,1H3/p+1/t11-/m0/s1
AuxInfo	1/1/N:7,1,2,3,9,4,5,11,10,8,12,6,14,13/E:(3,4)(6,7)/F:m/E:m/rA:33cCCCCCCCCCCCCN+ClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;;s9;s9;s7s8;s10s12;s11;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2,3.0104,0;0,3.0104,0;-1,6.0104,0;-1,5.0104,0;-1,7.0104,0;-1,3.0104,0;-1,4.0104,0;-1,8.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2,2.5104,0;-2,3.5104,0;-2.5,3.0104,0;0,3.5104,0;.5,3.0104,0;-1.5,6.0104,0;-.5,6.0104,0;-.5,5.0104,0;-1.5,5.0104,0;-.5,7.0104,0;-1.5,7.0104,0;-1,2.5104,0;-.5,4.0104,0;-1.5,4.0104,0;
Duplicates	DB13852_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13852_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13852_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13852_s0_p7.sdf