CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00924_p0 (1079)

Formula C₂₀H₂₁N

MW 275.39

InChIKey JURKNVYFZMSNLP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 5.09

logP 4.5538

PSA 3.24

MR 92.072

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.87835

PM7_Total_Energy_ev -2924.95436

PM7_Electronic_Energy_ev -22778.92967

PM7_Dipole_Debye 1.79885

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.665

PM7_LUMO_Energy_ev -0.424

PM7_COSMO_Area_square_ang 316.25

PM7_COSMO_Volue_cubic_ang 360.31

PM7_Electron_Affinity_ev 0.424

PM7_Ionization_Energy_ev 8.665

PM7_Energy_Gap_ev 8.241

PM7_Global_Hardness_ev 4.1205

PM7_Global_Softness_ev 0.24268899405411964

PM7_Chemical_Potential_ev -4.5445

PM7_Electronigativity_ev 4.5445

PM7_Back_Donation_Energy_ev -1.030125

PM7_Electrophilicity_ev 2.5060648282975366

OPENEYE_Name ~{N},~{N}-dimethyl-3-(2-tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propan-1-amine

SMILES c1ccc2c(c1)C=Cc3ccccc3C2=CCCN(C)C

Canonical_SMILES CN(CC/C=C/1c2ccccc2C=Cc2c1cccc2)C

InChI 1/C20H21N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-14H,7,15H2,1-2H3

InChI_3D 1S/C20H21N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-14H,7,15H2,1-2H3

AuxInfo 1/0/N:17,18,1,2,3,4,19,5,6,7,8,16,13,14,20,9,10,11,12,15,21/E:(1,2)(3,4)(5,6)(8,9)(10,11)(13,14)(16,17)(18,19)/rA:42nCCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10d13;s11s12;d15;;;s16;s19;s17s18s20;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;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;2.8523,-2.7654,0;5.4613,-5.254,0;6.3207,-3.7502,0;3.7205,-3.2616,0;4.5887,-3.7578,0;5.4569,-4.254,0;-.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;2.4204,-3.0173,0;4.9613,-5.2562,0;5.9613,-5.2518,0;5.4635,-5.754,0;6.5726,-4.1821,0;6.0688,-3.3183,0;6.7526,-3.4983,0;3.9686,-2.8275,0;3.4724,-3.6957,0;4.3406,-4.1919,0;4.8368,-3.3237,0;

Duplicates DB00924_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00924_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00924_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00924_p0.sdf

Formula	C₂₀H₂₁N
MW	275.39
InChIKey	JURKNVYFZMSNLP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	5.09
logP	4.5538
PSA	3.24
MR	92.072
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.87835
PM7_Total_Energy_ev	-2924.95436
PM7_Electronic_Energy_ev	-22778.92967
PM7_Dipole_Debye	1.79885
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.665
PM7_LUMO_Energy_ev	-0.424
PM7_COSMO_Area_square_ang	316.25
PM7_COSMO_Volue_cubic_ang	360.31
PM7_Electron_Affinity_ev	0.424
PM7_Ionization_Energy_ev	8.665
PM7_Energy_Gap_ev	8.241
PM7_Global_Hardness_ev	4.1205
PM7_Global_Softness_ev	0.24268899405411964
PM7_Chemical_Potential_ev	-4.5445
PM7_Electronigativity_ev	4.5445
PM7_Back_Donation_Energy_ev	-1.030125
PM7_Electrophilicity_ev	2.5060648282975366
OPENEYE_Name	~{N},~{N}-dimethyl-3-(2-tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propan-1-amine
SMILES	c1ccc2c(c1)C=Cc3ccccc3C2=CCCN(C)C
Canonical_SMILES	CN(CC/C=C/1c2ccccc2C=Cc2c1cccc2)C
InChI	1/C20H21N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-14H,7,15H2,1-2H3
InChI_3D	1S/C20H21N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-14H,7,15H2,1-2H3
AuxInfo	1/0/N:17,18,1,2,3,4,19,5,6,7,8,16,13,14,20,9,10,11,12,15,21/E:(1,2)(3,4)(5,6)(8,9)(10,11)(13,14)(16,17)(18,19)/rA:42nCCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10d13;s11s12;d15;;;s16;s19;s17s18s20;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;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;2.8523,-2.7654,0;5.4613,-5.254,0;6.3207,-3.7502,0;3.7205,-3.2616,0;4.5887,-3.7578,0;5.4569,-4.254,0;-.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;2.4204,-3.0173,0;4.9613,-5.2562,0;5.9613,-5.2518,0;5.4635,-5.754,0;6.5726,-4.1821,0;6.0688,-3.3183,0;6.7526,-3.4983,0;3.9686,-2.8275,0;3.4724,-3.6957,0;4.3406,-4.1919,0;4.8368,-3.3237,0;
Duplicates	DB00924_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00924_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00924_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00924_p0.sdf