CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01460_p7 (1644)

Formula C₁₄H₂₁N₂

MW 217.33

InChIKey LSSUMOWDTKZHHT-XHELWANUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.08

logP 1.6351

PSA 20.23

MR 71.4534

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 165.20775

PM7_Total_Energy_ev -2369.05492

PM7_Electronic_Energy_ev -16567.17937

PM7_Dipole_Debye 11.29199

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.119

PM7_LUMO_Energy_ev -3.63

PM7_COSMO_Area_square_ang 273.25

PM7_COSMO_Volue_cubic_ang 297.57

PM7_Electron_Affinity_ev 3.63

PM7_Ionization_Energy_ev 11.119

PM7_Energy_Gap_ev 7.489

PM7_Global_Hardness_ev 3.7445

PM7_Global_Softness_ev 0.2670583522499666

PM7_Chemical_Potential_ev -7.3745

PM7_Electronigativity_ev 7.3745

PM7_Back_Donation_Energy_ev -0.936125

PM7_Electrophilicity_ev 7.261750600881292

OPENEYE_Name diethyl-[2-(1~{H}-indol-3-yl)ethyl]ammonium

SMILES c1ccc2c(c1)c(c[nH]2)CC[NH+](CC)CC

Canonical_SMILES CC[NH+](CCc1c[nH]c2c1cccc2)CC

InChI 1/C14H20N2/c1-3-16(4-2)10-9-12-11-15-14-8-6-5-7-13(12)14/h5-8,11,15H,3-4,9-10H2,1-2H3/p+1/fC14H21N2/h16H/q+1

InChI_3D 1S/C14H20N2/c1-3-16(4-2)10-9-12-11-15-14-8-6-5-7-13(12)14/h5-8,11,15H,3-4,9-10H2,1-2H3/p+1

AuxInfo 1/1/N:9,10,12,13,1,2,3,4,11,14,5,7,6,8,15,16/E:(1,2)(3,4)/F:m/E:m/rA:37nCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;s7;s9;s10;s11;s5s8;s12s13s14;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;5.7546,-3.2611,0;4.4704,-5.7812,0;3.2345,-1.9769,0;4.8035,-3.57,0;4.1614,-4.8301,0;3.5435,-2.9279,0;2.6938,1.3169,0;3.8524,-3.879,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;5.9091,-3.7366,0;5.6001,-2.7855,0;6.2301,-3.1066,0;4.9459,-5.6267,0;3.9948,-5.9356,0;4.6249,-6.2567,0;3.71,-1.8224,0;2.759,-2.1314,0;4.958,-4.0456,0;4.649,-3.0945,0;3.6859,-4.9846,0;4.6369,-4.6756,0;4.019,-2.7735,0;3.0679,-3.0824,0;2.8483,1.7924,0;3.3769,-4.0335,0;

Duplicates DB01460_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01460_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01460_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01460_p7.sdf

Formula	C₁₄H₂₁N₂
MW	217.33
InChIKey	LSSUMOWDTKZHHT-XHELWANUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.08
logP	1.6351
PSA	20.23
MR	71.4534
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	165.20775
PM7_Total_Energy_ev	-2369.05492
PM7_Electronic_Energy_ev	-16567.17937
PM7_Dipole_Debye	11.29199
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.119
PM7_LUMO_Energy_ev	-3.63
PM7_COSMO_Area_square_ang	273.25
PM7_COSMO_Volue_cubic_ang	297.57
PM7_Electron_Affinity_ev	3.63
PM7_Ionization_Energy_ev	11.119
PM7_Energy_Gap_ev	7.489
PM7_Global_Hardness_ev	3.7445
PM7_Global_Softness_ev	0.2670583522499666
PM7_Chemical_Potential_ev	-7.3745
PM7_Electronigativity_ev	7.3745
PM7_Back_Donation_Energy_ev	-0.936125
PM7_Electrophilicity_ev	7.261750600881292
OPENEYE_Name	diethyl-[2-(1~{H}-indol-3-yl)ethyl]ammonium
SMILES	c1ccc2c(c1)c(c[nH]2)CC[NH+](CC)CC
Canonical_SMILES	CC[NH+](CCc1c[nH]c2c1cccc2)CC
InChI	1/C14H20N2/c1-3-16(4-2)10-9-12-11-15-14-8-6-5-7-13(12)14/h5-8,11,15H,3-4,9-10H2,1-2H3/p+1/fC14H21N2/h16H/q+1
InChI_3D	1S/C14H20N2/c1-3-16(4-2)10-9-12-11-15-14-8-6-5-7-13(12)14/h5-8,11,15H,3-4,9-10H2,1-2H3/p+1
AuxInfo	1/1/N:9,10,12,13,1,2,3,4,11,14,5,7,6,8,15,16/E:(1,2)(3,4)/F:m/E:m/rA:37nCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;s7;s9;s10;s11;s5s8;s12s13s14;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;5.7546,-3.2611,0;4.4704,-5.7812,0;3.2345,-1.9769,0;4.8035,-3.57,0;4.1614,-4.8301,0;3.5435,-2.9279,0;2.6938,1.3169,0;3.8524,-3.879,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;5.9091,-3.7366,0;5.6001,-2.7855,0;6.2301,-3.1066,0;4.9459,-5.6267,0;3.9948,-5.9356,0;4.6249,-6.2567,0;3.71,-1.8224,0;2.759,-2.1314,0;4.958,-4.0456,0;4.649,-3.0945,0;3.6859,-4.9846,0;4.6369,-4.6756,0;4.019,-2.7735,0;3.0679,-3.0824,0;2.8483,1.7924,0;3.3769,-4.0335,0;
Duplicates	DB01460_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01460_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01460_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01460_p7.sdf