CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08801_s0_p0_t0 (8435)

Formula C₂₀H₂₄N₂

MW 292.42

InChIKey MVMQESMQSYOVGV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 48

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 3.46

logP 4.1467

PSA 16.13

MR 93.405

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.78451

PM7_Total_Energy_ev -3152.12895

PM7_Electronic_Energy_ev -26137.24966

PM7_Dipole_Debye 2.87121

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.65

PM7_LUMO_Energy_ev -0.082

PM7_COSMO_Area_square_ang 324.81

PM7_COSMO_Volue_cubic_ang 396.64

PM7_Electron_Affinity_ev 0.082

PM7_Ionization_Energy_ev 8.65

PM7_Energy_Gap_ev 8.568

PM7_Global_Hardness_ev 4.284

PM7_Global_Softness_ev 0.2334267040149393

PM7_Chemical_Potential_ev -4.366

PM7_Electronigativity_ev 4.366

PM7_Back_Donation_Energy_ev -1.071

PM7_Electrophilicity_ev 2.224784780578898

OPENEYE_Name ~{N},~{N}-dimethyl-2-[3-[(1~{S})-1-(2-pyridyl)ethyl]-1~{H}-inden-2-yl]ethanamine

SMILES c1ccc2c(c1)C(=C(C2)CCN(C)C)C(c3ccccn3)C

Canonical_SMILES CN(CCC1=C([C@@H](c2ccccn2)C)c2c(C1)cccc2)C

InChI 1/C20H24N2/c1-15(19-10-6-7-12-21-19)20-17(11-13-22(2)3)14-16-8-4-5-9-18(16)20/h4-10,12,15H,11,13-14H2,1-3H3

InChI_3D 1S/C20H24N2/c1-15(19-10-6-7-12-21-19)20-17(11-13-22(2)3)14-16-8-4-5-9-18(16)20/h4-10,12,15H,11,13-14H2,1-3H3/t15-/m1/s1

AuxInfo 1/0/N:15,16,17,2,1,3,4,6,5,7,18,8,19,14,20,10,13,9,11,12,21,22/E:(2,3)/rA:46cCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;s9;d12;s10s13;;;;s13;s18;s11s12s15;d8s11;s16s17s19;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;/rC:3.0066,5.5713,0;3.9911,5.7776,0;;-.8675,.4975,0;2.6973,4.6197,0;4.6662,5.0322,0;.8675,.4975,0;-.8675,1.5027,0;3.3614,3.872,0;4.3471,4.0785,0;.8675,1.5027,0;3.2531,2.8707,0;4.172,2.4583,0;4.8479,3.2048,0;1.8882,3.2407,0;4.0423,-1.1449,0;5.7376,-.7896,0;4.3771,1.4796,0;4.5823,.5009,0;2.3856,2.3732,0;0,2.0104,0;4.7874,-.4779,0;2.6726,5.9434,0;4.1456,6.2531,0;0,-.5,0;-1.3001,.2469,0;2.2079,4.5174,0;5.1556,5.1347,0;1.3001,.2469,0;-1.3012,1.7514,0;5.2533,3.4975,0;5.1814,2.8323,0;1.4544,2.992,0;2.3219,3.4894,0;1.6395,3.6745,0;3.7088,-.7724,0;4.3759,-1.5174,0;3.6698,-1.4784,0;5.5817,-1.2647,0;5.8934,-.3145,0;6.2127,-.9454,0;3.8878,1.377,0;4.8665,1.5822,0;4.0929,.3983,0;5.0716,.6034,0;2.6343,1.9395,0;

Duplicates DB08801_s0_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08801_s0_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08801_s0_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08801_s0_p0_t0.sdf

Formula	C₂₀H₂₄N₂
MW	292.42
InChIKey	MVMQESMQSYOVGV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	48
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	3.46
logP	4.1467
PSA	16.13
MR	93.405
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.78451
PM7_Total_Energy_ev	-3152.12895
PM7_Electronic_Energy_ev	-26137.24966
PM7_Dipole_Debye	2.87121
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.65
PM7_LUMO_Energy_ev	-0.082
PM7_COSMO_Area_square_ang	324.81
PM7_COSMO_Volue_cubic_ang	396.64
PM7_Electron_Affinity_ev	0.082
PM7_Ionization_Energy_ev	8.65
PM7_Energy_Gap_ev	8.568
PM7_Global_Hardness_ev	4.284
PM7_Global_Softness_ev	0.2334267040149393
PM7_Chemical_Potential_ev	-4.366
PM7_Electronigativity_ev	4.366
PM7_Back_Donation_Energy_ev	-1.071
PM7_Electrophilicity_ev	2.224784780578898
OPENEYE_Name	~{N},~{N}-dimethyl-2-[3-[(1~{S})-1-(2-pyridyl)ethyl]-1~{H}-inden-2-yl]ethanamine
SMILES	c1ccc2c(c1)C(=C(C2)CCN(C)C)C(c3ccccn3)C
Canonical_SMILES	CN(CCC1=C([C@@H](c2ccccn2)C)c2c(C1)cccc2)C
InChI	1/C20H24N2/c1-15(19-10-6-7-12-21-19)20-17(11-13-22(2)3)14-16-8-4-5-9-18(16)20/h4-10,12,15H,11,13-14H2,1-3H3
InChI_3D	1S/C20H24N2/c1-15(19-10-6-7-12-21-19)20-17(11-13-22(2)3)14-16-8-4-5-9-18(16)20/h4-10,12,15H,11,13-14H2,1-3H3/t15-/m1/s1
AuxInfo	1/0/N:15,16,17,2,1,3,4,6,5,7,18,8,19,14,20,10,13,9,11,12,21,22/E:(2,3)/rA:46cCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;s9;d12;s10s13;;;;s13;s18;s11s12s15;d8s11;s16s17s19;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;/rC:3.0066,5.5713,0;3.9911,5.7776,0;;-.8675,.4975,0;2.6973,4.6197,0;4.6662,5.0322,0;.8675,.4975,0;-.8675,1.5027,0;3.3614,3.872,0;4.3471,4.0785,0;.8675,1.5027,0;3.2531,2.8707,0;4.172,2.4583,0;4.8479,3.2048,0;1.8882,3.2407,0;4.0423,-1.1449,0;5.7376,-.7896,0;4.3771,1.4796,0;4.5823,.5009,0;2.3856,2.3732,0;0,2.0104,0;4.7874,-.4779,0;2.6726,5.9434,0;4.1456,6.2531,0;0,-.5,0;-1.3001,.2469,0;2.2079,4.5174,0;5.1556,5.1347,0;1.3001,.2469,0;-1.3012,1.7514,0;5.2533,3.4975,0;5.1814,2.8323,0;1.4544,2.992,0;2.3219,3.4894,0;1.6395,3.6745,0;3.7088,-.7724,0;4.3759,-1.5174,0;3.6698,-1.4784,0;5.5817,-1.2647,0;5.8934,-.3145,0;6.2127,-.9454,0;3.8878,1.377,0;4.8665,1.5822,0;4.0929,.3983,0;5.0716,.6034,0;2.6343,1.9395,0;
Duplicates	DB08801_s0_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08801_s0_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08801_s0_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08801_s0_p0_t0.sdf