CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08998_p0 (8632)

Formula C₁₈H₁₈N₂O

MW 278.35

InChIKey SEDQWOMFMIJKCU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.37

logP 3.4356

PSA 33.62

MR 86.3817

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.80533

PM7_Total_Energy_ev -3118.92243

PM7_Electronic_Energy_ev -22771.35023

PM7_Dipole_Debye 2.54317

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.888

PM7_LUMO_Energy_ev -0.543

PM7_COSMO_Area_square_ang 317

PM7_COSMO_Volue_cubic_ang 342.68

PM7_Electron_Affinity_ev 0.543

PM7_Ionization_Energy_ev 8.888

PM7_Energy_Gap_ev 8.345

PM7_Global_Hardness_ev 4.1725

PM7_Global_Softness_ev 0.2396644697423607

PM7_Chemical_Potential_ev -4.7155

PM7_Electronigativity_ev 4.7155

PM7_Back_Donation_Energy_ev -1.043125

PM7_Electrophilicity_ev 2.6645824146195327

OPENEYE_Name ~{N}-methyl-2-(2-tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaenylideneamino)oxy-ethanamine

SMILES c1ccc2c(c1)ccc3ccccc3c2=NOCCNC

Canonical_SMILES CNCCON=c1c2ccccc2ccc2c1cccc2

InChI 1/C18H18N2O/c1-19-12-13-21-20-18-16-8-4-2-6-14(16)10-11-15-7-3-5-9-17(15)18/h2-11,19H,12-13H2,1H3

InChI_3D 1S/C18H18N2O/c1-19-12-13-21-20-18-16-8-4-2-6-14(16)10-11-15-7-3-5-9-17(15)18/h2-11,19H,12-13H2,1H3

AuxInfo 1/0/N:16,1,2,3,4,5,6,7,8,13,14,17,18,9,10,11,12,15,20,19,21/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)/rA:39nCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10d13;s11s12;;;s17;d15;s16s17;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s16;s16;s16;s17;s17;s18;s18;s20;/rC:;5.6612,.0428,0;.2313,-.9837,0;5.451,-.9405,0;.7377,.6898,0;4.9146,.7195,0;1.2003,-1.2778,0;4.4941,-1.2472,0;1.6999,.3997,0;3.962,.4062,0;1.9312,-.584,0;3.7517,-.5772,0;2.3292,1.193,0;3.3333,1.1944,0;2.8446,-1.0154,0;2.8665,-6.0154,0;3.726,-4.5116,0;3.7216,-3.5116,0;2.849,-2.0154,0;3.7304,-5.5116,0;3.7172,-2.5116,0;-.4785,.1449,0;6.1371,.1963,0;-.1333,-1.3258,0;5.8217,-1.276,0;.6239,1.1767,0;5.0185,1.2086,0;1.3154,-1.7644,0;4.3889,-1.736,0;2.1114,1.6431,0;3.5499,1.645,0;3.1184,-6.4473,0;2.6146,-5.5834,0;2.4346,-6.2673,0;4.226,-4.5094,0;3.226,-4.5138,0;3.2216,-3.5138,0;4.2216,-3.5094,0;4.1645,-5.7597,0;

Duplicates DB08998_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08998_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08998_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08998_p0.sdf

Formula	C₁₈H₁₈N₂O
MW	278.35
InChIKey	SEDQWOMFMIJKCU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.37
logP	3.4356
PSA	33.62
MR	86.3817
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.80533
PM7_Total_Energy_ev	-3118.92243
PM7_Electronic_Energy_ev	-22771.35023
PM7_Dipole_Debye	2.54317
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.888
PM7_LUMO_Energy_ev	-0.543
PM7_COSMO_Area_square_ang	317
PM7_COSMO_Volue_cubic_ang	342.68
PM7_Electron_Affinity_ev	0.543
PM7_Ionization_Energy_ev	8.888
PM7_Energy_Gap_ev	8.345
PM7_Global_Hardness_ev	4.1725
PM7_Global_Softness_ev	0.2396644697423607
PM7_Chemical_Potential_ev	-4.7155
PM7_Electronigativity_ev	4.7155
PM7_Back_Donation_Energy_ev	-1.043125
PM7_Electrophilicity_ev	2.6645824146195327
OPENEYE_Name	~{N}-methyl-2-(2-tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaenylideneamino)oxy-ethanamine
SMILES	c1ccc2c(c1)ccc3ccccc3c2=NOCCNC
Canonical_SMILES	CNCCON=c1c2ccccc2ccc2c1cccc2
InChI	1/C18H18N2O/c1-19-12-13-21-20-18-16-8-4-2-6-14(16)10-11-15-7-3-5-9-17(15)18/h2-11,19H,12-13H2,1H3
InChI_3D	1S/C18H18N2O/c1-19-12-13-21-20-18-16-8-4-2-6-14(16)10-11-15-7-3-5-9-17(15)18/h2-11,19H,12-13H2,1H3
AuxInfo	1/0/N:16,1,2,3,4,5,6,7,8,13,14,17,18,9,10,11,12,15,20,19,21/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)/rA:39nCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10d13;s11s12;;;s17;d15;s16s17;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s16;s16;s16;s17;s17;s18;s18;s20;/rC:;5.6612,.0428,0;.2313,-.9837,0;5.451,-.9405,0;.7377,.6898,0;4.9146,.7195,0;1.2003,-1.2778,0;4.4941,-1.2472,0;1.6999,.3997,0;3.962,.4062,0;1.9312,-.584,0;3.7517,-.5772,0;2.3292,1.193,0;3.3333,1.1944,0;2.8446,-1.0154,0;2.8665,-6.0154,0;3.726,-4.5116,0;3.7216,-3.5116,0;2.849,-2.0154,0;3.7304,-5.5116,0;3.7172,-2.5116,0;-.4785,.1449,0;6.1371,.1963,0;-.1333,-1.3258,0;5.8217,-1.276,0;.6239,1.1767,0;5.0185,1.2086,0;1.3154,-1.7644,0;4.3889,-1.736,0;2.1114,1.6431,0;3.5499,1.645,0;3.1184,-6.4473,0;2.6146,-5.5834,0;2.4346,-6.2673,0;4.226,-4.5094,0;3.226,-4.5138,0;3.2216,-3.5138,0;4.2216,-3.5094,0;4.1645,-5.7597,0;
Duplicates	DB08998_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08998_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08998_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08998_p0.sdf