CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00344_p7 (328)

Formula C₁₉H₂₂N

MW 264.39

InChIKey BWPIARFWQZKAIA-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 4

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 1

XLogP3 0

XLogP 5.05

logP 3.2757

PSA 16.61

MR 88.1104

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 197.4338

PM7_Total_Energy_ev -2809.76801

PM7_Electronic_Energy_ev -21813.11137

PM7_Dipole_Debye 21.07761

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.998

PM7_LUMO_Energy_ev -3.986

PM7_COSMO_Area_square_ang 314.68

PM7_COSMO_Volue_cubic_ang 355.72

PM7_Electron_Affinity_ev 3.986

PM7_Ionization_Energy_ev 10.998

PM7_Energy_Gap_ev 7.012

PM7_Global_Hardness_ev 3.506

PM7_Global_Softness_ev 0.2852253280091272

PM7_Chemical_Potential_ev -7.492

PM7_Electronigativity_ev 7.492

PM7_Back_Donation_Energy_ev -0.8765

PM7_Electrophilicity_ev 8.004857957786651

OPENEYE_Name methyl-[3-(2-tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propyl]ammonium

SMILES c1ccc2c(c1)C=Cc3ccccc3C2CCC[NH2+]C

Canonical_SMILES C[NH2+]CCC[C@@H]1c2ccccc2C=Cc2c1cccc2

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/h2-5,7-10,12-13,19-20H,6,11,14H2,1H3/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/h2-5,7-10,12-13,19-20H,6,11,14H2,1H3/p+1

AuxInfo 1/1/N:16,1,2,3,4,18,5,6,7,8,17,13,14,19,9,10,11,12,15,20/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;s9;s10d13;s11s12;;s15;s17;s18;s16s19;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s16;s16;s16;s17;s17;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;.9749,-3.4785,0;3.9403,-2.38,0;3.1605,-3.0061,0;2.3808,-3.6321,0;1.601,-4.2582,0;-.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;2.535,-1.408,0;.585,-3.7915,0;1.3648,-3.1654,0;.6619,-3.0886,0;4.2533,-2.7698,0;4.3301,-2.0669,0;3.4736,-3.3959,0;2.8475,-2.6162,0;2.6938,-4.022,0;2.0677,-3.2423,0;1.9141,-4.6481,0;1.2111,-4.5713,0;

Duplicates DB00344_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00344_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00344_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00344_p7.sdf

Formula	C₁₉H₂₂N
MW	264.39
InChIKey	BWPIARFWQZKAIA-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	4
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	1
XLogP3	0
XLogP	5.05
logP	3.2757
PSA	16.61
MR	88.1104
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	197.4338
PM7_Total_Energy_ev	-2809.76801
PM7_Electronic_Energy_ev	-21813.11137
PM7_Dipole_Debye	21.07761
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.998
PM7_LUMO_Energy_ev	-3.986
PM7_COSMO_Area_square_ang	314.68
PM7_COSMO_Volue_cubic_ang	355.72
PM7_Electron_Affinity_ev	3.986
PM7_Ionization_Energy_ev	10.998
PM7_Energy_Gap_ev	7.012
PM7_Global_Hardness_ev	3.506
PM7_Global_Softness_ev	0.2852253280091272
PM7_Chemical_Potential_ev	-7.492
PM7_Electronigativity_ev	7.492
PM7_Back_Donation_Energy_ev	-0.8765
PM7_Electrophilicity_ev	8.004857957786651
OPENEYE_Name	methyl-[3-(2-tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propyl]ammonium
SMILES	c1ccc2c(c1)C=Cc3ccccc3C2CCC[NH2+]C
Canonical_SMILES	C[NH2+]CCC[C@@H]1c2ccccc2C=Cc2c1cccc2
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/h2-5,7-10,12-13,19-20H,6,11,14H2,1H3/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/h2-5,7-10,12-13,19-20H,6,11,14H2,1H3/p+1
AuxInfo	1/1/N:16,1,2,3,4,18,5,6,7,8,17,13,14,19,9,10,11,12,15,20/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;s9;s10d13;s11s12;;s15;s17;s18;s16s19;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s16;s16;s16;s17;s17;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;.9749,-3.4785,0;3.9403,-2.38,0;3.1605,-3.0061,0;2.3808,-3.6321,0;1.601,-4.2582,0;-.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;2.535,-1.408,0;.585,-3.7915,0;1.3648,-3.1654,0;.6619,-3.0886,0;4.2533,-2.7698,0;4.3301,-2.0669,0;3.4736,-3.3959,0;2.8475,-2.6162,0;2.6938,-4.022,0;2.0677,-3.2423,0;1.9141,-4.6481,0;1.2111,-4.5713,0;
Duplicates	DB00344_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00344_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00344_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00344_p7.sdf