CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08801_s0_p7_t0 (8436)

Formula C₂₀H₂₅N₂

MW 293.43

InChIKey MVMQESMQSYOVGV-WTNVSEQCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.46

logP 2.7296

PSA 17.33

MR 94.6627

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 195.04551

PM7_Total_Energy_ev -3159.4214

PM7_Electronic_Energy_ev -26512.07731

PM7_Dipole_Debye 14.67028

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.45

PM7_LUMO_Energy_ev -3.746

PM7_COSMO_Area_square_ang 328.22

PM7_COSMO_Volue_cubic_ang 398.16

PM7_Electron_Affinity_ev 3.746

PM7_Ionization_Energy_ev 11.45

PM7_Energy_Gap_ev 7.704

PM7_Global_Hardness_ev 3.852

PM7_Global_Softness_ev 0.25960539979231567

PM7_Chemical_Potential_ev -7.598

PM7_Electronigativity_ev 7.598

PM7_Back_Donation_Energy_ev -0.963

PM7_Electrophilicity_ev 7.493458463136033

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

SMILES c1ccc2c(c1)C(=C(C2)CC[NH+](C)C)C(c3ccccn3)C

Canonical_SMILES C[NH+](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/p+1/fC20H25N2/h22H/q+1

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/p+1/t15-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/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;3.8087,-.683,0;4.9925,-1.4566,0;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;3.7061,-.1936,0;3.9112,-1.1724,0;3.3193,-.7856,0;4.5032,-1.5592,0;5.4819,-1.354,0;5.0951,-1.946,0;3.8878,1.377,0;4.8665,1.5822,0;4.0929,.3983,0;5.0716,.6034,0;2.6343,1.9395,0;5.2768,-.3753,0;

Duplicates DB08801_s0_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08801_s0_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08801_s0_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08801_s0_p7_t0.sdf

Formula	C₂₀H₂₅N₂
MW	293.43
InChIKey	MVMQESMQSYOVGV-WTNVSEQCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.46
logP	2.7296
PSA	17.33
MR	94.6627
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	195.04551
PM7_Total_Energy_ev	-3159.4214
PM7_Electronic_Energy_ev	-26512.07731
PM7_Dipole_Debye	14.67028
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.45
PM7_LUMO_Energy_ev	-3.746
PM7_COSMO_Area_square_ang	328.22
PM7_COSMO_Volue_cubic_ang	398.16
PM7_Electron_Affinity_ev	3.746
PM7_Ionization_Energy_ev	11.45
PM7_Energy_Gap_ev	7.704
PM7_Global_Hardness_ev	3.852
PM7_Global_Softness_ev	0.25960539979231567
PM7_Chemical_Potential_ev	-7.598
PM7_Electronigativity_ev	7.598
PM7_Back_Donation_Energy_ev	-0.963
PM7_Electrophilicity_ev	7.493458463136033
OPENEYE_Name	dimethyl-[2-[3-[(1~{S})-1-(2-pyridyl)ethyl]-1~{H}-inden-2-yl]ethyl]ammonium
SMILES	c1ccc2c(c1)C(=C(C2)CC[NH+](C)C)C(c3ccccn3)C
Canonical_SMILES	C[NH+](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/p+1/fC20H25N2/h22H/q+1
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/p+1/t15-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/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;3.8087,-.683,0;4.9925,-1.4566,0;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;3.7061,-.1936,0;3.9112,-1.1724,0;3.3193,-.7856,0;4.5032,-1.5592,0;5.4819,-1.354,0;5.0951,-1.946,0;3.8878,1.377,0;4.8665,1.5822,0;4.0929,.3983,0;5.0716,.6034,0;2.6343,1.9395,0;5.2768,-.3753,0;
Duplicates	DB08801_s0_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08801_s0_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08801_s0_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08801_s0_p7_t0.sdf