CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08996_p7 (8629)

Formula C₂₀H₂₇N₂

MW 295.45

InChIKey RYQOGSFEJBUZBX-KMBDEYAENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.6

logP 3.0636

PSA 7.68

MR 99.7117

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 181.845

PM7_Total_Energy_ev -3186.66101

PM7_Electronic_Energy_ev -27153.46485

PM7_Dipole_Debye 19.2938

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.247

PM7_LUMO_Energy_ev -4.069

PM7_COSMO_Area_square_ang 335.47

PM7_COSMO_Volue_cubic_ang 398.68

PM7_Electron_Affinity_ev 4.069

PM7_Ionization_Energy_ev 10.247

PM7_Energy_Gap_ev 6.178

PM7_Global_Hardness_ev 3.089

PM7_Global_Softness_ev 0.32372936225315635

PM7_Chemical_Potential_ev -7.158

PM7_Electronigativity_ev 7.158

PM7_Back_Donation_Energy_ev -0.77225

PM7_Electrophilicity_ev 8.293454839753966

OPENEYE_Name 3-(9,9-dimethylacridin-10-yl)propyl-dimethyl-ammonium

SMILES c1ccc2c(c1)C(c3ccccc3N2CCC[NH+](C)C)(C)C

Canonical_SMILES C[NH+](CCCN1c2ccccc2C(c2c1cccc2)(C)C)C

InChI 1/C20H26N2/c1-20(2)16-10-5-7-12-18(16)22(15-9-14-21(3)4)19-13-8-6-11-17(19)20/h5-8,10-13H,9,14-15H2,1-4H3/p+1/fC20H27N2/h21H/q+1

InChI_3D 1S/C20H26N2/c1-20(2)16-10-5-7-12-18(16)22(15-9-14-21(3)4)19-13-8-6-11-17(19)20/h5-8,10-13H,9,14-15H2,1-4H3/p+1

AuxInfo 1/1/N:14,15,16,17,1,2,3,4,18,5,6,7,8,20,19,9,10,11,12,13,22,21/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(16,17)(18,19)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9s10;s13;s13;;;;s18;s18;s11s12s19;s16s17s20;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s22;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.6012,.5067,0;1.4712,1.843,0;3.2428,1.2737,0;3.6002,-5.5055,0;1.6002,-5.5037,0;2.602,-3.5046,0;2.6029,-2.5046,0;2.6011,-4.5046,0;2.6038,-1.5046,0;2.6002,-5.5046,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;1.0894,1.5201,0;1.853,2.1658,0;1.1484,2.2248,0;2.8593,1.5945,0;3.5636,1.6572,0;3.6263,.9529,0;3.6006,-5.0055,0;3.5997,-6.0055,0;4.1002,-5.506,0;1.5997,-6.0037,0;1.6006,-5.0037,0;1.1002,-5.5032,0;3.102,-3.5051,0;2.102,-3.5041,0;3.1029,-2.5051,0;2.1029,-2.5041,0;3.1011,-4.5051,0;2.1011,-4.5041,0;2.5997,-6.0046,0;

Duplicates DB08996_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08996_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08996_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08996_p7.sdf

Formula	C₂₀H₂₇N₂
MW	295.45
InChIKey	RYQOGSFEJBUZBX-KMBDEYAENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.6
logP	3.0636
PSA	7.68
MR	99.7117
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	181.845
PM7_Total_Energy_ev	-3186.66101
PM7_Electronic_Energy_ev	-27153.46485
PM7_Dipole_Debye	19.2938
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.247
PM7_LUMO_Energy_ev	-4.069
PM7_COSMO_Area_square_ang	335.47
PM7_COSMO_Volue_cubic_ang	398.68
PM7_Electron_Affinity_ev	4.069
PM7_Ionization_Energy_ev	10.247
PM7_Energy_Gap_ev	6.178
PM7_Global_Hardness_ev	3.089
PM7_Global_Softness_ev	0.32372936225315635
PM7_Chemical_Potential_ev	-7.158
PM7_Electronigativity_ev	7.158
PM7_Back_Donation_Energy_ev	-0.77225
PM7_Electrophilicity_ev	8.293454839753966
OPENEYE_Name	3-(9,9-dimethylacridin-10-yl)propyl-dimethyl-ammonium
SMILES	c1ccc2c(c1)C(c3ccccc3N2CCC[NH+](C)C)(C)C
Canonical_SMILES	C[NH+](CCCN1c2ccccc2C(c2c1cccc2)(C)C)C
InChI	1/C20H26N2/c1-20(2)16-10-5-7-12-18(16)22(15-9-14-21(3)4)19-13-8-6-11-17(19)20/h5-8,10-13H,9,14-15H2,1-4H3/p+1/fC20H27N2/h21H/q+1
InChI_3D	1S/C20H26N2/c1-20(2)16-10-5-7-12-18(16)22(15-9-14-21(3)4)19-13-8-6-11-17(19)20/h5-8,10-13H,9,14-15H2,1-4H3/p+1
AuxInfo	1/1/N:14,15,16,17,1,2,3,4,18,5,6,7,8,20,19,9,10,11,12,13,22,21/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(16,17)(18,19)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9s10;s13;s13;;;;s18;s18;s11s12s19;s16s17s20;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s22;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.6012,.5067,0;1.4712,1.843,0;3.2428,1.2737,0;3.6002,-5.5055,0;1.6002,-5.5037,0;2.602,-3.5046,0;2.6029,-2.5046,0;2.6011,-4.5046,0;2.6038,-1.5046,0;2.6002,-5.5046,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;1.0894,1.5201,0;1.853,2.1658,0;1.1484,2.2248,0;2.8593,1.5945,0;3.5636,1.6572,0;3.6263,.9529,0;3.6006,-5.0055,0;3.5997,-6.0055,0;4.1002,-5.506,0;1.5997,-6.0037,0;1.6006,-5.0037,0;1.1002,-5.5032,0;3.102,-3.5051,0;2.102,-3.5041,0;3.1029,-2.5051,0;2.1029,-2.5041,0;3.1011,-4.5051,0;2.1011,-4.5041,0;2.5997,-6.0046,0;
Duplicates	DB08996_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08996_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08996_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08996_p7.sdf