CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13114 (10880)

Formula C₂₀H₂₃NO

MW 293.41

InChIKey ZPMKQFOGINQDAM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.75

logP 4.1812

PSA 20.08

MR 92.7504

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.79332

PM7_Total_Energy_ev -3245.88426

PM7_Electronic_Energy_ev -26216.34911

PM7_Dipole_Debye 5.98388

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.465

PM7_LUMO_Energy_ev -0.195

PM7_COSMO_Area_square_ang 319.44

PM7_COSMO_Volue_cubic_ang 387.65

PM7_Electron_Affinity_ev 0.195

PM7_Ionization_Energy_ev 8.465

PM7_Energy_Gap_ev 8.27

PM7_Global_Hardness_ev 4.135

PM7_Global_Softness_ev 0.2418379685610641

PM7_Chemical_Potential_ev -4.33

PM7_Electronigativity_ev 4.33

PM7_Back_Donation_Energy_ev -1.03375

PM7_Electrophilicity_ev 2.267097944377267

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

SMILES c1ccc2c(c1)C(=CCCN(=O)(C)C)c3ccccc3CC2

Canonical_SMILES C[N+](=O)(CCC=C1c2ccccc2CCc2c1cccc2)C

InChI 1/C20H23NO/c1-21(2,22)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3

InChI_3D 1S/C20H23NO/c1-21(2,22)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3/q+1

AuxInfo 1/0/N:17,18,3,4,1,2,19,7,8,5,6,14,15,16,20,11,12,9,10,13,21,22/E:(1,2)(3,4)(5,6)(8,9)(10,11)(13,14)(16,17)(18,19)/rA:45nCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9s10;d13;s11;s12s15;;;s14;s19;s17s18s20;d21;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s15;s16;s16;s17;s17;s17;s18;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;4.9607,-5.1222,0;6.3251,-4.7502,0;3.7205,-3.2616,0;4.5887,-3.7578,0;5.4569,-4.254,0;5.9531,-3.3858,0;-.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;4.5266,-4.8741,0;5.3948,-5.3703,0;4.7126,-5.5563,0;6.077,-5.1843,0;6.5732,-4.3161,0;6.7592,-4.9983,0;3.4724,-3.6957,0;3.9686,-2.8275,0;4.3406,-4.1919,0;4.8368,-3.3237,0;

Duplicates DB13114

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13114.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13114.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13114.sdf

Formula	C₂₀H₂₃NO
MW	293.41
InChIKey	ZPMKQFOGINQDAM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.75
logP	4.1812
PSA	20.08
MR	92.7504
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.79332
PM7_Total_Energy_ev	-3245.88426
PM7_Electronic_Energy_ev	-26216.34911
PM7_Dipole_Debye	5.98388
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.465
PM7_LUMO_Energy_ev	-0.195
PM7_COSMO_Area_square_ang	319.44
PM7_COSMO_Volue_cubic_ang	387.65
PM7_Electron_Affinity_ev	0.195
PM7_Ionization_Energy_ev	8.465
PM7_Energy_Gap_ev	8.27
PM7_Global_Hardness_ev	4.135
PM7_Global_Softness_ev	0.2418379685610641
PM7_Chemical_Potential_ev	-4.33
PM7_Electronigativity_ev	4.33
PM7_Back_Donation_Energy_ev	-1.03375
PM7_Electrophilicity_ev	2.267097944377267
OPENEYE_Name	~{N},~{N}-dimethyl-3-(2-tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine oxide
SMILES	c1ccc2c(c1)C(=CCCN(=O)(C)C)c3ccccc3CC2
Canonical_SMILES	C[N+](=O)(CCC=C1c2ccccc2CCc2c1cccc2)C
InChI	1/C20H23NO/c1-21(2,22)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3
InChI_3D	1S/C20H23NO/c1-21(2,22)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3/q+1
AuxInfo	1/0/N:17,18,3,4,1,2,19,7,8,5,6,14,15,16,20,11,12,9,10,13,21,22/E:(1,2)(3,4)(5,6)(8,9)(10,11)(13,14)(16,17)(18,19)/rA:45nCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9s10;d13;s11;s12s15;;;s14;s19;s17s18s20;d21;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s15;s16;s16;s17;s17;s17;s18;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;4.9607,-5.1222,0;6.3251,-4.7502,0;3.7205,-3.2616,0;4.5887,-3.7578,0;5.4569,-4.254,0;5.9531,-3.3858,0;-.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;4.5266,-4.8741,0;5.3948,-5.3703,0;4.7126,-5.5563,0;6.077,-5.1843,0;6.5732,-4.3161,0;6.7592,-4.9983,0;3.4724,-3.6957,0;3.9686,-2.8275,0;4.3406,-4.1919,0;4.8368,-3.3237,0;
Duplicates	DB13114
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13114.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13114.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13114.sdf