CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01616_p7 (1849)

Formula C₂₀H₂₈N

MW 282.45

InChIKey ZPFXAOWNKLFJDN-ASDDCWPJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

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 5.38

logP 3.1568

PSA 4.44

MR 93.6977

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 159.4955

PM7_Total_Energy_ev -3014.51104

PM7_Electronic_Energy_ev -23963.59411

PM7_Dipole_Debye 9.10367

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.048

PM7_LUMO_Energy_ev -3.638

PM7_COSMO_Area_square_ang 353.38

PM7_COSMO_Volue_cubic_ang 406.48

PM7_Electron_Affinity_ev 3.638

PM7_Ionization_Energy_ev 12.048

PM7_Energy_Gap_ev 8.41

PM7_Global_Hardness_ev 4.205

PM7_Global_Softness_ev 0.23781212841854935

PM7_Chemical_Potential_ev -7.843

PM7_Electronigativity_ev 7.843

PM7_Back_Donation_Energy_ev -1.05125

PM7_Electrophilicity_ev 7.314226991676575

OPENEYE_Name ethyl-bis(3-phenylpropyl)ammonium

SMILES c1ccc(cc1)CCC[NH+](CC)CCCc2ccccc2

Canonical_SMILES CC[NH+](CCCc1ccccc1)CCCc1ccccc1

InChI 1/C20H27N/c1-2-21(17-9-15-19-11-5-3-6-12-19)18-10-16-20-13-7-4-8-14-20/h3-8,11-14H,2,9-10,15-18H2,1H3/p+1/fC20H28N/h21H/q+1

InChI_3D 1S/C20H27N/c1-2-21(17-9-15-19-11-5-3-6-12-19)18-10-16-20-13-7-4-8-14-20/h3-8,11-14H,2,9-10,15-18H2,1H3/p+1

AuxInfo 1/1/N:13,18,1,2,3,4,5,6,16,17,7,8,9,10,14,15,19,20,11,12,21/E:(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s11;s12;s14;s15;s13;s16;s17;s18s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;/rC:;0,12.0208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,11.5233,0;.8675,11.5233,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,10.5181,0;.8675,10.5181,0;0,2.0104,0;0,10.0104,0;-2,6.0104,0;0,3.0104,0;0,9.0104,0;0,4.0104,0;0,8.0104,0;-1,6.0104,0;0,5.0104,0;0,7.0104,0;0,6.0104,0;0,-.5,0;0,12.5208,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3001,11.7739,0;1.3002,11.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3012,10.2694,0;1.3012,10.2694,0;-2,6.5104,0;-2,5.5104,0;-2.5,6.0104,0;-.5,3.0104,0;.5,3.0104,0;-.5,9.0104,0;.5,9.0104,0;-.5,4.0104,0;.5,4.0104,0;-.5,8.0104,0;.5,8.0104,0;-1,5.5104,0;-1,6.5104,0;-.5,5.0104,0;.5,5.0104,0;-.5,7.0104,0;.5,7.0104,0;.5,6.0104,0;

Duplicates DB01616_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01616_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01616_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01616_p7.sdf

Formula	C₂₀H₂₈N
MW	282.45
InChIKey	ZPFXAOWNKLFJDN-ASDDCWPJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
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	5.38
logP	3.1568
PSA	4.44
MR	93.6977
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	159.4955
PM7_Total_Energy_ev	-3014.51104
PM7_Electronic_Energy_ev	-23963.59411
PM7_Dipole_Debye	9.10367
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.048
PM7_LUMO_Energy_ev	-3.638
PM7_COSMO_Area_square_ang	353.38
PM7_COSMO_Volue_cubic_ang	406.48
PM7_Electron_Affinity_ev	3.638
PM7_Ionization_Energy_ev	12.048
PM7_Energy_Gap_ev	8.41
PM7_Global_Hardness_ev	4.205
PM7_Global_Softness_ev	0.23781212841854935
PM7_Chemical_Potential_ev	-7.843
PM7_Electronigativity_ev	7.843
PM7_Back_Donation_Energy_ev	-1.05125
PM7_Electrophilicity_ev	7.314226991676575
OPENEYE_Name	ethyl-bis(3-phenylpropyl)ammonium
SMILES	c1ccc(cc1)CCC[NH+](CC)CCCc2ccccc2
Canonical_SMILES	CC[NH+](CCCc1ccccc1)CCCc1ccccc1
InChI	1/C20H27N/c1-2-21(17-9-15-19-11-5-3-6-12-19)18-10-16-20-13-7-4-8-14-20/h3-8,11-14H,2,9-10,15-18H2,1H3/p+1/fC20H28N/h21H/q+1
InChI_3D	1S/C20H27N/c1-2-21(17-9-15-19-11-5-3-6-12-19)18-10-16-20-13-7-4-8-14-20/h3-8,11-14H,2,9-10,15-18H2,1H3/p+1
AuxInfo	1/1/N:13,18,1,2,3,4,5,6,16,17,7,8,9,10,14,15,19,20,11,12,21/E:(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s11;s12;s14;s15;s13;s16;s17;s18s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;/rC:;0,12.0208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,11.5233,0;.8675,11.5233,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,10.5181,0;.8675,10.5181,0;0,2.0104,0;0,10.0104,0;-2,6.0104,0;0,3.0104,0;0,9.0104,0;0,4.0104,0;0,8.0104,0;-1,6.0104,0;0,5.0104,0;0,7.0104,0;0,6.0104,0;0,-.5,0;0,12.5208,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3001,11.7739,0;1.3002,11.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3012,10.2694,0;1.3012,10.2694,0;-2,6.5104,0;-2,5.5104,0;-2.5,6.0104,0;-.5,3.0104,0;.5,3.0104,0;-.5,9.0104,0;.5,9.0104,0;-.5,4.0104,0;.5,4.0104,0;-.5,8.0104,0;.5,8.0104,0;-1,5.5104,0;-1,6.5104,0;-.5,5.0104,0;.5,5.0104,0;-.5,7.0104,0;.5,7.0104,0;.5,6.0104,0;
Duplicates	DB01616_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01616_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01616_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01616_p7.sdf