CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2666_p7 (745)

Formula C₂₀H₂₄N

MW 278.42

InChIKey KRMDCWKBEZIMAB-NIBYCYGWNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.52

logP 2.7515

PSA 4.44

MR 92.2197

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 188.71684

PM7_Total_Energy_ev -2959.80003

PM7_Electronic_Energy_ev -24368.76152

PM7_Dipole_Debye 16.55973

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.513

PM7_LUMO_Energy_ev -3.867

PM7_COSMO_Area_square_ang 313.21

PM7_COSMO_Volue_cubic_ang 377.38

PM7_Electron_Affinity_ev 3.867

PM7_Ionization_Energy_ev 11.513

PM7_Energy_Gap_ev 7.646

PM7_Global_Hardness_ev 3.823

PM7_Global_Softness_ev 0.26157467957101754

PM7_Chemical_Potential_ev -7.69

PM7_Electronigativity_ev 7.69

PM7_Back_Donation_Energy_ev -0.95575

PM7_Electrophilicity_ev 7.734253204289825

OPENEYE_Name dimethyl-[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[NH+](C)C)c3ccccc3CC2

Canonical_SMILES C[NH+](CCC=C1c2ccccc2CCc2c1cccc2)C

InChI 1/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3/p+1/fC20H24N/h21H/q+1

InChI_3D 1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3/p+1

AuxInfo 1/1/N:17,18,3,4,1,2,19,7,8,5,6,14,15,16,20,11,12,9,10,13,21/E:(1,2)(3,4)(5,6)(8,9)(10,11)(13,14)(16,17)(18,19)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9s10;d13;s11;s12s15;;;s14;s19;s17s18s20;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;/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;-.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;5.705,-3.8199,0;

Duplicates ChEBI2666_p7;ChEBI2667_m1_p7;ChEBI194179_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2666_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2666_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2666_p7.sdf

Formula	C₂₀H₂₄N
MW	278.42
InChIKey	KRMDCWKBEZIMAB-NIBYCYGWNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.52
logP	2.7515
PSA	4.44
MR	92.2197
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	188.71684
PM7_Total_Energy_ev	-2959.80003
PM7_Electronic_Energy_ev	-24368.76152
PM7_Dipole_Debye	16.55973
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.513
PM7_LUMO_Energy_ev	-3.867
PM7_COSMO_Area_square_ang	313.21
PM7_COSMO_Volue_cubic_ang	377.38
PM7_Electron_Affinity_ev	3.867
PM7_Ionization_Energy_ev	11.513
PM7_Energy_Gap_ev	7.646
PM7_Global_Hardness_ev	3.823
PM7_Global_Softness_ev	0.26157467957101754
PM7_Chemical_Potential_ev	-7.69
PM7_Electronigativity_ev	7.69
PM7_Back_Donation_Energy_ev	-0.95575
PM7_Electrophilicity_ev	7.734253204289825
OPENEYE_Name	dimethyl-[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[NH+](C)C)c3ccccc3CC2
Canonical_SMILES	C[NH+](CCC=C1c2ccccc2CCc2c1cccc2)C
InChI	1/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3/p+1/fC20H24N/h21H/q+1
InChI_3D	1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3/p+1
AuxInfo	1/1/N:17,18,3,4,1,2,19,7,8,5,6,14,15,16,20,11,12,9,10,13,21/E:(1,2)(3,4)(5,6)(8,9)(10,11)(13,14)(16,17)(18,19)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9s10;d13;s11;s12s15;;;s14;s19;s17s18s20;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;/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;-.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;5.705,-3.8199,0;
Duplicates	ChEBI2666_p7;ChEBI2667_m1_p7;ChEBI194179_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2666_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2666_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2666_p7.sdf