CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01460_p0 (1643)

Formula C₁₄H₂₀N₂

MW 216.33

InChIKey LSSUMOWDTKZHHT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.08

logP 3.0522

PSA 19.03

MR 70.1957

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.14663

PM7_Total_Energy_ev -2361.63445

PM7_Electronic_Energy_ev -16242.92252

PM7_Dipole_Debye 1.62748

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.308

PM7_LUMO_Energy_ev -0.059

PM7_COSMO_Area_square_ang 271.6

PM7_COSMO_Volue_cubic_ang 294.04

PM7_Electron_Affinity_ev 0.059

PM7_Ionization_Energy_ev 8.308

PM7_Energy_Gap_ev 8.249

PM7_Global_Hardness_ev 4.1245

PM7_Global_Softness_ev 0.24245363074312037

PM7_Chemical_Potential_ev -4.1835

PM7_Electronigativity_ev 4.1835

PM7_Back_Donation_Energy_ev -1.031125

PM7_Electrophilicity_ev 2.1216719905443084

OPENEYE_Name ~{N},~{N}-diethyl-2-(1~{H}-indol-3-yl)ethanamine

SMILES c1ccc2c(c1)c(c[nH]2)CCN(CC)CC

Canonical_SMILES CCN(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

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

AuxInfo 1/0/N:9,10,12,13,1,2,3,4,11,14,5,7,6,8,15,16/E:(1,2)(3,4)/rA:36nCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHH/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;/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;2.2824,-4.6519,0;5.577,-3.5816,0;3.0028,-1.2636,0;2.9515,-3.9088,0;4.5988,-3.3737,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;1.9108,-4.3174,0;2.6539,-4.9865,0;1.9478,-5.0235,0;5.681,-3.0926,0;5.473,-4.0707,0;6.0661,-3.6856,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.3231,-4.2434,0;2.58,-3.5742,0;4.4949,-3.8627,0;4.7028,-2.8846,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.8483,1.7924,0;

Duplicates DB01460_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01460_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01460_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01460_p0.sdf

Formula	C₁₄H₂₀N₂
MW	216.33
InChIKey	LSSUMOWDTKZHHT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.08
logP	3.0522
PSA	19.03
MR	70.1957
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.14663
PM7_Total_Energy_ev	-2361.63445
PM7_Electronic_Energy_ev	-16242.92252
PM7_Dipole_Debye	1.62748
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.308
PM7_LUMO_Energy_ev	-0.059
PM7_COSMO_Area_square_ang	271.6
PM7_COSMO_Volue_cubic_ang	294.04
PM7_Electron_Affinity_ev	0.059
PM7_Ionization_Energy_ev	8.308
PM7_Energy_Gap_ev	8.249
PM7_Global_Hardness_ev	4.1245
PM7_Global_Softness_ev	0.24245363074312037
PM7_Chemical_Potential_ev	-4.1835
PM7_Electronigativity_ev	4.1835
PM7_Back_Donation_Energy_ev	-1.031125
PM7_Electrophilicity_ev	2.1216719905443084
OPENEYE_Name	~{N},~{N}-diethyl-2-(1~{H}-indol-3-yl)ethanamine
SMILES	c1ccc2c(c1)c(c[nH]2)CCN(CC)CC
Canonical_SMILES	CCN(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
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
AuxInfo	1/0/N:9,10,12,13,1,2,3,4,11,14,5,7,6,8,15,16/E:(1,2)(3,4)/rA:36nCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHH/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;/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;2.2824,-4.6519,0;5.577,-3.5816,0;3.0028,-1.2636,0;2.9515,-3.9088,0;4.5988,-3.3737,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;1.9108,-4.3174,0;2.6539,-4.9865,0;1.9478,-5.0235,0;5.681,-3.0926,0;5.473,-4.0707,0;6.0661,-3.6856,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.3231,-4.2434,0;2.58,-3.5742,0;4.4949,-3.8627,0;4.7028,-2.8846,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.8483,1.7924,0;
Duplicates	DB01460_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01460_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01460_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01460_p0.sdf