CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34649 (11139)

Formula C₂₁H₃₇ClN

MW 338.98

InChIKey WPSYTTKBGAZSCX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 60

Rotat_Bonds 13

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 7.64

logP 6.4897

PSA 0

MR 106.09

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 87.38177

PM7_Total_Energy_ev -3526.96293

PM7_Electronic_Energy_ev -32080.50937

PM7_Dipole_Debye 16.86621

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.726

PM7_LUMO_Energy_ev -3.649

PM7_COSMO_Area_square_ang 382.16

PM7_COSMO_Volue_cubic_ang 491.38

PM7_Electron_Affinity_ev 3.649

PM7_Ionization_Energy_ev 11.726

PM7_Energy_Gap_ev 8.077

PM7_Global_Hardness_ev 4.0385

PM7_Global_Softness_ev 0.2476166893648632

PM7_Chemical_Potential_ev -7.6875

PM7_Electronigativity_ev 7.6875

PM7_Back_Donation_Energy_ev -1.009625

PM7_Electrophilicity_ev 7.316782994923858

OPENEYE_Name 4-(4-chlorophenyl)butyl-diethyl-heptyl-ammonium

SMILES c1cc(ccc1CCCC[N+](CC)(CC)CCCCCCC)Cl

Canonical_SMILES CCCCCCC[N+](CCCCc1ccc(cc1)Cl)(CC)CC

InChI 1/C21H37ClN/c1-4-7-8-9-11-18-23(5-2,6-3)19-12-10-13-20-14-16-21(22)17-15-20/h14-17H,4-13,18-19H2,1-3H3/q+1

InChI_3D 1S/C21H37ClN/c1-4-7-8-9-11-18-23(5-2,6-3)19-12-10-13-20-14-16-21(22)17-15-20/h14-17H,4-13,18-19H2,1-3H3/q+1

AuxInfo 1/0/N:7,8,9,11,18,19,13,14,15,12,17,16,10,1,2,3,4,21,20,5,6,23,22/E:(2,3)(5,6)(14,15)(16,17)/CRV:23+1/rA:60nCCCCCCCCCCCCCCCCCCCCCN+ClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5;s7;s10;s11;s13;s14;s12;s15;s8;s9;s16;s17;s18s19s20s21;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-9,-3,0;-2,-5,0;-2,-1,0;0,-1,0;-8,-3,0;0,-2,0;-7,-3,0;-6,-3,0;-5,-3,0;0,-3,0;-4,-3,0;-2,-4,0;-2,-2,0;-1,-3,0;-3,-3,0;-2,-3,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-9,-2.5,0;-9,-3.5,0;-9.5,-3,0;-2.5,-5,0;-1.5,-5,0;-2,-5.5,0;-1.5,-1,0;-2.5,-1,0;-2,-.5,0;-.5,-1,0;.5,-1,0;-8,-3.5,0;-8,-2.5,0;-.5,-2,0;.5,-2,0;-7,-3.5,0;-7,-2.5,0;-6,-3.5,0;-6,-2.5,0;-5,-3.5,0;-5,-2.5,0;0,-3.5,0;.5,-3,0;-4,-3.5,0;-4,-2.5,0;-2.5,-4,0;-1.5,-4,0;-2.5,-2,0;-1.5,-2,0;-1,-2.5,0;-1,-3.5,0;-3,-3.5,0;-3,-2.5,0;

Duplicates ChEBI34649

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34649.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34649.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34649.sdf

Formula	C₂₁H₃₇ClN
MW	338.98
InChIKey	WPSYTTKBGAZSCX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	60
Rotat_Bonds	13
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	7.64
logP	6.4897
PSA	0
MR	106.09
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	87.38177
PM7_Total_Energy_ev	-3526.96293
PM7_Electronic_Energy_ev	-32080.50937
PM7_Dipole_Debye	16.86621
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.726
PM7_LUMO_Energy_ev	-3.649
PM7_COSMO_Area_square_ang	382.16
PM7_COSMO_Volue_cubic_ang	491.38
PM7_Electron_Affinity_ev	3.649
PM7_Ionization_Energy_ev	11.726
PM7_Energy_Gap_ev	8.077
PM7_Global_Hardness_ev	4.0385
PM7_Global_Softness_ev	0.2476166893648632
PM7_Chemical_Potential_ev	-7.6875
PM7_Electronigativity_ev	7.6875
PM7_Back_Donation_Energy_ev	-1.009625
PM7_Electrophilicity_ev	7.316782994923858
OPENEYE_Name	4-(4-chlorophenyl)butyl-diethyl-heptyl-ammonium
SMILES	c1cc(ccc1CCCC[N+](CC)(CC)CCCCCCC)Cl
Canonical_SMILES	CCCCCCC[N+](CCCCc1ccc(cc1)Cl)(CC)CC
InChI	1/C21H37ClN/c1-4-7-8-9-11-18-23(5-2,6-3)19-12-10-13-20-14-16-21(22)17-15-20/h14-17H,4-13,18-19H2,1-3H3/q+1
InChI_3D	1S/C21H37ClN/c1-4-7-8-9-11-18-23(5-2,6-3)19-12-10-13-20-14-16-21(22)17-15-20/h14-17H,4-13,18-19H2,1-3H3/q+1
AuxInfo	1/0/N:7,8,9,11,18,19,13,14,15,12,17,16,10,1,2,3,4,21,20,5,6,23,22/E:(2,3)(5,6)(14,15)(16,17)/CRV:23+1/rA:60nCCCCCCCCCCCCCCCCCCCCCN+ClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5;s7;s10;s11;s13;s14;s12;s15;s8;s9;s16;s17;s18s19s20s21;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-9,-3,0;-2,-5,0;-2,-1,0;0,-1,0;-8,-3,0;0,-2,0;-7,-3,0;-6,-3,0;-5,-3,0;0,-3,0;-4,-3,0;-2,-4,0;-2,-2,0;-1,-3,0;-3,-3,0;-2,-3,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-9,-2.5,0;-9,-3.5,0;-9.5,-3,0;-2.5,-5,0;-1.5,-5,0;-2,-5.5,0;-1.5,-1,0;-2.5,-1,0;-2,-.5,0;-.5,-1,0;.5,-1,0;-8,-3.5,0;-8,-2.5,0;-.5,-2,0;.5,-2,0;-7,-3.5,0;-7,-2.5,0;-6,-3.5,0;-6,-2.5,0;-5,-3.5,0;-5,-2.5,0;0,-3.5,0;.5,-3,0;-4,-3.5,0;-4,-2.5,0;-2.5,-4,0;-1.5,-4,0;-2.5,-2,0;-1.5,-2,0;-1,-2.5,0;-1,-3.5,0;-3,-3.5,0;-3,-2.5,0;
Duplicates	ChEBI34649
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34649.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34649.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34649.sdf