CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01105_s0_p7 (1294)

Formula C₁₇H₂₇ClN

MW 280.86

InChIKey UNAANXDKBXWMLN-ZFXVOXTENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 5.64

logP 3.3209

PSA 4.44

MR 86.4107

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 156.7483

PM7_Total_Energy_ev -2898.39347

PM7_Electronic_Energy_ev -23842.04094

PM7_Dipole_Debye 11.03632

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.406

PM7_LUMO_Energy_ev -3.793

PM7_COSMO_Area_square_ang 314.4

PM7_COSMO_Volue_cubic_ang 383.09

PM7_Electron_Affinity_ev 3.793

PM7_Ionization_Energy_ev 12.406

PM7_Energy_Gap_ev 8.613

PM7_Global_Hardness_ev 4.3065

PM7_Global_Softness_ev 0.2322071287588529

PM7_Chemical_Potential_ev -8.0995

PM7_Electronigativity_ev 8.0995

PM7_Back_Donation_Energy_ev -1.076625

PM7_Electrophilicity_ev 7.616614449088587

OPENEYE_Name [(1~{S})-1-[1-(4-chlorophenyl)cyclobutyl]-3-methyl-butyl]-dimethyl-ammonium

SMILES c1cc(ccc1C2(CCC2)C(CC(C)C)[NH+](C)C)Cl

Canonical_SMILES CC(C[C@@H](C1(CCC1)c1ccc(cc1)Cl)[NH+](C)C)C

InChI 1/C17H26ClN/c1-13(2)12-16(19(3)4)17(10-5-11-17)14-6-8-15(18)9-7-14/h6-9,13,16H,5,10-12H2,1-4H3/p+1/fC17H27ClN/h19H/q+1

InChI_3D 1S/C17H26ClN/c1-13(2)12-16(19(3)4)17(10-5-11-17)14-6-8-15(18)9-7-14/h6-9,13,16H,5,10-12H2,1-4H3/p+1/t16-/m0/s1

AuxInfo 1/1/N:11,12,13,14,7,1,2,3,4,8,9,15,17,5,6,16,10,19,18/E:(1,2)(3,4)(6,7)(8,9)(10,11)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCN+ClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s5s8s9;;;;;;s10s15;s11s12s15;s13s14s16;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s17;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-2.75,0;1,-1.75,0;0,-2.75,0;0,-1.75,0;-3.75,-.75,0;-4.75,-1.75,0;-2.75,-2.75,0;-1.75,-3.75,0;-2.75,-1.75,0;-1.75,-1.75,0;-3.75,-1.75,0;-1.75,-2.75,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-3.25,0;1.5,-2.75,0;1.5,-1.75,0;1,-1.25,0;-.5,-2.75,0;0,-3.25,0;-3.25,-.75,0;-4.25,-.75,0;-3.75,-.25,0;-4.75,-1.25,0;-4.75,-2.25,0;-5.25,-1.75,0;-2.75,-3.25,0;-2.75,-2.25,0;-3.25,-2.75,0;-1.25,-3.75,0;-2.25,-3.75,0;-1.75,-4.25,0;-2.75,-2.25,0;-2.75,-1.25,0;-1.75,-1.25,0;-3.75,-2.25,0;-1.25,-2.75,0;

Duplicates DB01105_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01105_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01105_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01105_s0_p7.sdf

Formula	C₁₇H₂₇ClN
MW	280.86
InChIKey	UNAANXDKBXWMLN-ZFXVOXTENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	5.64
logP	3.3209
PSA	4.44
MR	86.4107
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	156.7483
PM7_Total_Energy_ev	-2898.39347
PM7_Electronic_Energy_ev	-23842.04094
PM7_Dipole_Debye	11.03632
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.406
PM7_LUMO_Energy_ev	-3.793
PM7_COSMO_Area_square_ang	314.4
PM7_COSMO_Volue_cubic_ang	383.09
PM7_Electron_Affinity_ev	3.793
PM7_Ionization_Energy_ev	12.406
PM7_Energy_Gap_ev	8.613
PM7_Global_Hardness_ev	4.3065
PM7_Global_Softness_ev	0.2322071287588529
PM7_Chemical_Potential_ev	-8.0995
PM7_Electronigativity_ev	8.0995
PM7_Back_Donation_Energy_ev	-1.076625
PM7_Electrophilicity_ev	7.616614449088587
OPENEYE_Name	[(1~{S})-1-[1-(4-chlorophenyl)cyclobutyl]-3-methyl-butyl]-dimethyl-ammonium
SMILES	c1cc(ccc1C2(CCC2)C(CC(C)C)[NH+](C)C)Cl
Canonical_SMILES	CC(C[C@@H](C1(CCC1)c1ccc(cc1)Cl)[NH+](C)C)C
InChI	1/C17H26ClN/c1-13(2)12-16(19(3)4)17(10-5-11-17)14-6-8-15(18)9-7-14/h6-9,13,16H,5,10-12H2,1-4H3/p+1/fC17H27ClN/h19H/q+1
InChI_3D	1S/C17H26ClN/c1-13(2)12-16(19(3)4)17(10-5-11-17)14-6-8-15(18)9-7-14/h6-9,13,16H,5,10-12H2,1-4H3/p+1/t16-/m0/s1
AuxInfo	1/1/N:11,12,13,14,7,1,2,3,4,8,9,15,17,5,6,16,10,19,18/E:(1,2)(3,4)(6,7)(8,9)(10,11)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCN+ClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s5s8s9;;;;;;s10s15;s11s12s15;s13s14s16;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s17;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-2.75,0;1,-1.75,0;0,-2.75,0;0,-1.75,0;-3.75,-.75,0;-4.75,-1.75,0;-2.75,-2.75,0;-1.75,-3.75,0;-2.75,-1.75,0;-1.75,-1.75,0;-3.75,-1.75,0;-1.75,-2.75,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-3.25,0;1.5,-2.75,0;1.5,-1.75,0;1,-1.25,0;-.5,-2.75,0;0,-3.25,0;-3.25,-.75,0;-4.25,-.75,0;-3.75,-.25,0;-4.75,-1.25,0;-4.75,-2.25,0;-5.25,-1.75,0;-2.75,-3.25,0;-2.75,-2.25,0;-3.25,-2.75,0;-1.25,-3.75,0;-2.25,-3.75,0;-1.75,-4.25,0;-2.75,-2.25,0;-2.75,-1.25,0;-1.75,-1.25,0;-3.75,-2.25,0;-1.25,-2.75,0;
Duplicates	DB01105_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01105_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01105_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01105_s0_p7.sdf