CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2666_p0 (744)

Formula C₂₀H₂₃N

MW 277.41

InChIKey KRMDCWKBEZIMAB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 46

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 0

XLogP3 0

XLogP 4.52

logP 4.1686

PSA 3.24

MR 90.962

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.10417

PM7_Total_Energy_ev -2952.5337

PM7_Electronic_Energy_ev -23667.21932

PM7_Dipole_Debye 2.34691

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.673

PM7_LUMO_Energy_ev 0.029

PM7_COSMO_Area_square_ang 318.07

PM7_COSMO_Volue_cubic_ang 376.84

PM7_Electron_Affinity_ev -0.029

PM7_Ionization_Energy_ev 8.673

PM7_Energy_Gap_ev 8.702

PM7_Global_Hardness_ev 4.351

PM7_Global_Softness_ev 0.22983222247759136

PM7_Chemical_Potential_ev -4.322

PM7_Electronigativity_ev 4.322

PM7_Back_Donation_Energy_ev -1.08775

PM7_Electrophilicity_ev 2.1465966444495517

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

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

Canonical_SMILES CN(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

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

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/E:(1,2)(3,4)(5,6)(8,9)(10,11)(13,14)(16,17)(18,19)/rA:44nCCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHH/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;/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;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;-.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;4.9613,-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 ChEBI2666_p0;ChEBI2667_m1_p0;ChEBI194179_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2666_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2666_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2666_p0.sdf

Formula	C₂₀H₂₃N
MW	277.41
InChIKey	KRMDCWKBEZIMAB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	46
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	0
XLogP3	0
XLogP	4.52
logP	4.1686
PSA	3.24
MR	90.962
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.10417
PM7_Total_Energy_ev	-2952.5337
PM7_Electronic_Energy_ev	-23667.21932
PM7_Dipole_Debye	2.34691
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.673
PM7_LUMO_Energy_ev	0.029
PM7_COSMO_Area_square_ang	318.07
PM7_COSMO_Volue_cubic_ang	376.84
PM7_Electron_Affinity_ev	-0.029
PM7_Ionization_Energy_ev	8.673
PM7_Energy_Gap_ev	8.702
PM7_Global_Hardness_ev	4.351
PM7_Global_Softness_ev	0.22983222247759136
PM7_Chemical_Potential_ev	-4.322
PM7_Electronigativity_ev	4.322
PM7_Back_Donation_Energy_ev	-1.08775
PM7_Electrophilicity_ev	2.1465966444495517
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
SMILES	c1ccc2c(c1)C(=CCCN(C)C)c3ccccc3CC2
Canonical_SMILES	CN(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
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
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/E:(1,2)(3,4)(5,6)(8,9)(10,11)(13,14)(16,17)(18,19)/rA:44nCCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHH/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;/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;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;-.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;4.9613,-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	ChEBI2666_p0;ChEBI2667_m1_p0;ChEBI194179_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2666_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2666_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2666_p0.sdf