CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01620_s0_p0 (1850)

Formula C₁₆H₂₀N₂

MW 240.35

InChIKey IJHNSHDBIRRJRN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.18

logP 3.1652

PSA 16.13

MR 75.814

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.58639

PM7_Total_Energy_ev -2606.87402

PM7_Electronic_Energy_ev -18860.17887

PM7_Dipole_Debye 2.94495

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.543

PM7_LUMO_Energy_ev -0.138

PM7_COSMO_Area_square_ang 292.78

PM7_COSMO_Volue_cubic_ang 325.83

PM7_Electron_Affinity_ev 0.138

PM7_Ionization_Energy_ev 8.543

PM7_Energy_Gap_ev 8.405

PM7_Global_Hardness_ev 4.2025

PM7_Global_Softness_ev 0.2379535990481856

PM7_Chemical_Potential_ev -4.3405

PM7_Electronigativity_ev 4.3405

PM7_Back_Donation_Energy_ev -1.050625

PM7_Electrophilicity_ev 2.241515794170137

OPENEYE_Name (3~{S})-~{N},~{N}-dimethyl-3-phenyl-3-(2-pyridyl)propan-1-amine

SMILES c1ccc(cc1)C(c2ccccn2)CCN(C)C

Canonical_SMILES CN(CC[C@H](c1ccccn1)c1ccccc1)C

InChI 1/C16H20N2/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3

InChI_3D 1S/C16H20N2/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3/t15-/m0/s1

AuxInfo 1/0/N:12,13,1,2,3,4,5,6,7,8,14,9,15,10,16,11,17,18/E:(1,2)(4,5)(8,9)/rA:38cCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;;;;s14;s10s11s14;d9s11;s12s13s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;/rC:4.9971,3.8707,0;4.134,4.3758,0;4.9971,2.8707,0;;-.8675,.4975,0;3.262,3.8758,0;4.1251,2.3707,0;.8675,.4975,0;-.8675,1.5027,0;3.2531,2.8707,0;.8675,1.5027,0;-.7573,4.6056,0;.7452,5.4672,0;1.2376,2.8676,0;.7401,3.7351,0;1.735,2.0001,0;0,2.0104,0;.2427,4.6026,0;5.4309,4.1194,0;4.1362,4.8758,0;5.4297,2.62,0;0,-.5,0;-1.3001,.2469,0;2.8305,4.1283,0;4.1251,1.8707,0;1.3001,.2469,0;-1.3012,1.7514,0;-.7588,4.1056,0;-.7559,5.1056,0;-1.2573,4.6071,0;.3129,5.7185,0;1.1775,5.2159,0;.9965,5.8995,0;1.6713,3.1164,0;.8038,2.6189,0;.3064,3.4864,0;1.1739,3.9839,0;1.9837,1.5664,0;

Duplicates DB01620_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01620_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01620_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01620_s0_p0.sdf

Formula	C₁₆H₂₀N₂
MW	240.35
InChIKey	IJHNSHDBIRRJRN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.18
logP	3.1652
PSA	16.13
MR	75.814
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.58639
PM7_Total_Energy_ev	-2606.87402
PM7_Electronic_Energy_ev	-18860.17887
PM7_Dipole_Debye	2.94495
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.543
PM7_LUMO_Energy_ev	-0.138
PM7_COSMO_Area_square_ang	292.78
PM7_COSMO_Volue_cubic_ang	325.83
PM7_Electron_Affinity_ev	0.138
PM7_Ionization_Energy_ev	8.543
PM7_Energy_Gap_ev	8.405
PM7_Global_Hardness_ev	4.2025
PM7_Global_Softness_ev	0.2379535990481856
PM7_Chemical_Potential_ev	-4.3405
PM7_Electronigativity_ev	4.3405
PM7_Back_Donation_Energy_ev	-1.050625
PM7_Electrophilicity_ev	2.241515794170137
OPENEYE_Name	(3~{S})-~{N},~{N}-dimethyl-3-phenyl-3-(2-pyridyl)propan-1-amine
SMILES	c1ccc(cc1)C(c2ccccn2)CCN(C)C
Canonical_SMILES	CN(CC[C@H](c1ccccn1)c1ccccc1)C
InChI	1/C16H20N2/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3
InChI_3D	1S/C16H20N2/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3/t15-/m0/s1
AuxInfo	1/0/N:12,13,1,2,3,4,5,6,7,8,14,9,15,10,16,11,17,18/E:(1,2)(4,5)(8,9)/rA:38cCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;;;;s14;s10s11s14;d9s11;s12s13s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;/rC:4.9971,3.8707,0;4.134,4.3758,0;4.9971,2.8707,0;;-.8675,.4975,0;3.262,3.8758,0;4.1251,2.3707,0;.8675,.4975,0;-.8675,1.5027,0;3.2531,2.8707,0;.8675,1.5027,0;-.7573,4.6056,0;.7452,5.4672,0;1.2376,2.8676,0;.7401,3.7351,0;1.735,2.0001,0;0,2.0104,0;.2427,4.6026,0;5.4309,4.1194,0;4.1362,4.8758,0;5.4297,2.62,0;0,-.5,0;-1.3001,.2469,0;2.8305,4.1283,0;4.1251,1.8707,0;1.3001,.2469,0;-1.3012,1.7514,0;-.7588,4.1056,0;-.7559,5.1056,0;-1.2573,4.6071,0;.3129,5.7185,0;1.1775,5.2159,0;.9965,5.8995,0;1.6713,3.1164,0;.8038,2.6189,0;.3064,3.4864,0;1.1739,3.9839,0;1.9837,1.5664,0;
Duplicates	DB01620_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01620_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01620_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01620_s0_p0.sdf