CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13505_s0 (11266)

Formula C₂₀H₂₈N

MW 282.45

InChIKey JEJBJBKVPOWOQK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

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 5.51

logP 4.6934

PSA 0

MR 91.9184

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 166.12501

PM7_Total_Energy_ev -3014.09119

PM7_Electronic_Energy_ev -25690.11763

PM7_Dipole_Debye 13.5018

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.791

PM7_LUMO_Energy_ev -3.773

PM7_COSMO_Area_square_ang 328.61

PM7_COSMO_Volue_cubic_ang 402.34

PM7_Electron_Affinity_ev 3.773

PM7_Ionization_Energy_ev 11.791

PM7_Energy_Gap_ev 8.018

PM7_Global_Hardness_ev 4.009

PM7_Global_Softness_ev 0.24943876278373658

PM7_Chemical_Potential_ev -7.782

PM7_Electronigativity_ev 7.782

PM7_Back_Donation_Energy_ev -1.00225

PM7_Electrophilicity_ev 7.552946370666001

OPENEYE_Name ethyl-dimethyl-[(1~{S})-1-methyl-3,3-diphenyl-propyl]ammonium

SMILES c1ccc(cc1)C(c2ccccc2)CC(C)[N+](C)(C)CC

Canonical_SMILES CC[N+]([C@H](CC(c1ccccc1)c1ccccc1)C)(C)C

InChI 1/C20H28N/c1-5-21(3,4)17(2)16-20(18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17,20H,5,16H2,1-4H3/q+1

InChI_3D 1S/C20H28N/c1-5-21(3,4)17(2)16-20(18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17,20H,5,16H2,1-4H3/q+1/t17-/m0/s1

AuxInfo 1/0/N:13,14,15,16,18,1,2,3,4,5,6,7,8,9,10,17,20,11,12,19,21/E:(3,4)(6,7)(8,9,10,11)(12,13,14,15)(18,19)/CRV:21+1/rA:49cCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s13;s11s12s17;s14s17;s15s16s18s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;/rC:;0,7.5208,0;-.8675,.4975,0;.8675,.4975,0;.8675,7.0233,0;-.8675,7.0233,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,6.0181,0;-.8675,6.0181,0;0,2.0104,0;0,5.5104,0;3,1.7604,0;2,4.7604,0;4,3.7604,0;3,4.7604,0;1,3.7604,0;3,2.7604,0;0,3.7604,0;2,3.7604,0;3,3.7604,0;0,-.5,0;0,8.0208,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,7.2739,0;-1.3002,7.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,5.7694,0;-1.3012,5.7694,0;3.5,1.7604,0;2.5,1.7604,0;3,1.2604,0;1.5,4.7604,0;2.5,4.7604,0;2,5.2604,0;4,3.2604,0;4,4.2604,0;4.5,3.7604,0;3.5,4.7604,0;2.5,4.7604,0;3,5.2604,0;1,4.2604,0;1,3.2604,0;2.5,2.7604,0;3.5,2.7604,0;-.5,3.7604,0;2,3.2604,0;

Duplicates DB13505_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13505_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13505_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13505_s0.sdf

Formula	C₂₀H₂₈N
MW	282.45
InChIKey	JEJBJBKVPOWOQK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
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	5.51
logP	4.6934
PSA	0
MR	91.9184
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	166.12501
PM7_Total_Energy_ev	-3014.09119
PM7_Electronic_Energy_ev	-25690.11763
PM7_Dipole_Debye	13.5018
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.791
PM7_LUMO_Energy_ev	-3.773
PM7_COSMO_Area_square_ang	328.61
PM7_COSMO_Volue_cubic_ang	402.34
PM7_Electron_Affinity_ev	3.773
PM7_Ionization_Energy_ev	11.791
PM7_Energy_Gap_ev	8.018
PM7_Global_Hardness_ev	4.009
PM7_Global_Softness_ev	0.24943876278373658
PM7_Chemical_Potential_ev	-7.782
PM7_Electronigativity_ev	7.782
PM7_Back_Donation_Energy_ev	-1.00225
PM7_Electrophilicity_ev	7.552946370666001
OPENEYE_Name	ethyl-dimethyl-[(1~{S})-1-methyl-3,3-diphenyl-propyl]ammonium
SMILES	c1ccc(cc1)C(c2ccccc2)CC(C)[N+](C)(C)CC
Canonical_SMILES	CC[N+]([C@H](CC(c1ccccc1)c1ccccc1)C)(C)C
InChI	1/C20H28N/c1-5-21(3,4)17(2)16-20(18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17,20H,5,16H2,1-4H3/q+1
InChI_3D	1S/C20H28N/c1-5-21(3,4)17(2)16-20(18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17,20H,5,16H2,1-4H3/q+1/t17-/m0/s1
AuxInfo	1/0/N:13,14,15,16,18,1,2,3,4,5,6,7,8,9,10,17,20,11,12,19,21/E:(3,4)(6,7)(8,9,10,11)(12,13,14,15)(18,19)/CRV:21+1/rA:49cCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s13;s11s12s17;s14s17;s15s16s18s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;/rC:;0,7.5208,0;-.8675,.4975,0;.8675,.4975,0;.8675,7.0233,0;-.8675,7.0233,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,6.0181,0;-.8675,6.0181,0;0,2.0104,0;0,5.5104,0;3,1.7604,0;2,4.7604,0;4,3.7604,0;3,4.7604,0;1,3.7604,0;3,2.7604,0;0,3.7604,0;2,3.7604,0;3,3.7604,0;0,-.5,0;0,8.0208,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,7.2739,0;-1.3002,7.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,5.7694,0;-1.3012,5.7694,0;3.5,1.7604,0;2.5,1.7604,0;3,1.2604,0;1.5,4.7604,0;2.5,4.7604,0;2,5.2604,0;4,3.2604,0;4,4.2604,0;4.5,3.7604,0;3.5,4.7604,0;2.5,4.7604,0;3,5.2604,0;1,4.2604,0;1,3.2604,0;2.5,2.7604,0;3.5,2.7604,0;-.5,3.7604,0;2,3.2604,0;
Duplicates	DB13505_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13505_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13505_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13505_s0.sdf