CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00540_p7 (576)

Formula C₁₉H₂₂N

MW 264.39

InChIKey PHVGLTMQBUFIQQ-WXAGKSDWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.14

logP 2.8002

PSA 16.61

MR 87.3184

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 193.44946

PM7_Total_Energy_ev -2809.90105

PM7_Electronic_Energy_ev -22138.73964

PM7_Dipole_Debye 17.71354

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.534

PM7_LUMO_Energy_ev -3.845

PM7_COSMO_Area_square_ang 303.23

PM7_COSMO_Volue_cubic_ang 355.59

PM7_Electron_Affinity_ev 3.845

PM7_Ionization_Energy_ev 11.534

PM7_Energy_Gap_ev 7.689

PM7_Global_Hardness_ev 3.8445

PM7_Global_Softness_ev 0.2601118480946807

PM7_Chemical_Potential_ev -7.6895

PM7_Electronigativity_ev 7.6895

PM7_Back_Donation_Energy_ev -0.961125

PM7_Electrophilicity_ev 7.690000032513981

OPENEYE_Name methyl-[3-(2-tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]ammonium

SMILES c1ccc2c(c1)C(=CCC[NH2+]C)c3ccccc3CC2

Canonical_SMILES C[NH2+]CCC=C1c2ccccc2CCc2c1cccc2

InChI 1/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3/p+1/fC19H22N/h20H/q+1

InChI_3D 1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3/p+1

AuxInfo 1/1/N:17,3,4,1,2,18,7,8,5,6,14,15,16,19,11,12,9,10,13,20/E:(2,3)(4,5)(7,8)(9,10)(12,13)(15,16)(17,18)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9s10;d13;s11;s12s15;;s14;s18;s17s19;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;/rC:.2313,-.9837,0;5.451,-.9405,0;;5.6612,.0428,0;1.2003,-1.2778,0;4.4941,-1.2472,0;.7377,.6898,0;4.9146,.7195,0;1.9312,-.584,0;3.7517,-.5772,0;1.6999,.3997,0;3.962,.4062,0;2.8446,-1.0154,0;2.8523,-2.7654,0;2.3292,1.193,0;3.3333,1.1944,0;6.3251,-4.7502,0;3.7205,-3.2616,0;4.5887,-3.7578,0;5.4569,-4.254,0;-.1333,-1.3258,0;5.8217,-1.276,0;-.4785,.1449,0;6.1371,.1963,0;1.3154,-1.7644,0;4.3889,-1.736,0;.6239,1.1767,0;5.0185,1.2086,0;2.4204,-3.0173,0;1.8782,1.409,0;2.4396,1.6807,0;3.2216,1.6818,0;3.7837,1.4116,0;6.5732,-4.3161,0;6.077,-5.1843,0;6.7592,-4.9983,0;3.9686,-2.8275,0;3.4724,-3.6957,0;4.8368,-3.3237,0;4.3406,-4.1919,0;5.2088,-4.6881,0;5.705,-3.8199,0;

Duplicates DB00540_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00540_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00540_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00540_p7.sdf

Formula	C₁₉H₂₂N
MW	264.39
InChIKey	PHVGLTMQBUFIQQ-WXAGKSDWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.14
logP	2.8002
PSA	16.61
MR	87.3184
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	193.44946
PM7_Total_Energy_ev	-2809.90105
PM7_Electronic_Energy_ev	-22138.73964
PM7_Dipole_Debye	17.71354
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.534
PM7_LUMO_Energy_ev	-3.845
PM7_COSMO_Area_square_ang	303.23
PM7_COSMO_Volue_cubic_ang	355.59
PM7_Electron_Affinity_ev	3.845
PM7_Ionization_Energy_ev	11.534
PM7_Energy_Gap_ev	7.689
PM7_Global_Hardness_ev	3.8445
PM7_Global_Softness_ev	0.2601118480946807
PM7_Chemical_Potential_ev	-7.6895
PM7_Electronigativity_ev	7.6895
PM7_Back_Donation_Energy_ev	-0.961125
PM7_Electrophilicity_ev	7.690000032513981
OPENEYE_Name	methyl-[3-(2-tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]ammonium
SMILES	c1ccc2c(c1)C(=CCC[NH2+]C)c3ccccc3CC2
Canonical_SMILES	C[NH2+]CCC=C1c2ccccc2CCc2c1cccc2
InChI	1/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3/p+1/fC19H22N/h20H/q+1
InChI_3D	1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3/p+1
AuxInfo	1/1/N:17,3,4,1,2,18,7,8,5,6,14,15,16,19,11,12,9,10,13,20/E:(2,3)(4,5)(7,8)(9,10)(12,13)(15,16)(17,18)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9s10;d13;s11;s12s15;;s14;s18;s17s19;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;/rC:.2313,-.9837,0;5.451,-.9405,0;;5.6612,.0428,0;1.2003,-1.2778,0;4.4941,-1.2472,0;.7377,.6898,0;4.9146,.7195,0;1.9312,-.584,0;3.7517,-.5772,0;1.6999,.3997,0;3.962,.4062,0;2.8446,-1.0154,0;2.8523,-2.7654,0;2.3292,1.193,0;3.3333,1.1944,0;6.3251,-4.7502,0;3.7205,-3.2616,0;4.5887,-3.7578,0;5.4569,-4.254,0;-.1333,-1.3258,0;5.8217,-1.276,0;-.4785,.1449,0;6.1371,.1963,0;1.3154,-1.7644,0;4.3889,-1.736,0;.6239,1.1767,0;5.0185,1.2086,0;2.4204,-3.0173,0;1.8782,1.409,0;2.4396,1.6807,0;3.2216,1.6818,0;3.7837,1.4116,0;6.5732,-4.3161,0;6.077,-5.1843,0;6.7592,-4.9983,0;3.9686,-2.8275,0;3.4724,-3.6957,0;4.8368,-3.3237,0;4.3406,-4.1919,0;5.2088,-4.6881,0;5.705,-3.8199,0;
Duplicates	DB00540_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00540_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00540_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00540_p7.sdf