CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2665_p0 (742)

Formula C₁₉H₂₃N₃

MW 293.41

InChIKey QXAITBQSYVNQDR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.68

logP 4.8718

PSA 27.96

MR 96.755

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.5817

PM7_Total_Energy_ev -3201.73801

PM7_Electronic_Energy_ev -24226.1992

PM7_Dipole_Debye 5.93929

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.544

PM7_LUMO_Energy_ev 0.413

PM7_COSMO_Area_square_ang 362.54

PM7_COSMO_Volue_cubic_ang 392.93

PM7_Electron_Affinity_ev -0.413

PM7_Ionization_Energy_ev 8.544

PM7_Energy_Gap_ev 8.957

PM7_Global_Hardness_ev 4.4785

PM7_Global_Softness_ev 0.22328904767221167

PM7_Chemical_Potential_ev -4.0655

PM7_Electronigativity_ev 4.0655

PM7_Back_Donation_Energy_ev -1.119625

PM7_Electrophilicity_ev 1.8452930947862007

OPENEYE_Name ~{N}'-(2,4-dimethylphenyl)-~{N}-[(~{E})-(2,4-dimethylphenyl)iminomethyl]-~{N}-methyl-formamidine

SMILES c1cc(c(cc1C)C)N=CN(C=Nc2ccc(cc2C)C)C

Canonical_SMILES CN(/C=N/c1ccc(cc1C)C)/C=N/c1ccc(cc1C)C

InChI 1/C19H23N3/c1-14-6-8-18(16(3)10-14)20-12-22(5)13-21-19-9-7-15(2)11-17(19)4/h6-13H,1-5H3

InChI_3D 1S/C19H23N3/c1-14-6-8-18(16(3)10-14)20-12-22(5)13-21-19-9-7-15(2)11-17(19)4/h6-13H,1-5H3/b20-12+,21-13+

AuxInfo 1/0/N:15,16,17,18,19,1,2,3,4,5,6,13,14,7,8,9,10,11,12,20,21,22/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/rA:45nCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s5;s6;s3d9;s4d10;;;s7;s8;s9;s10;;s11w13;s12w14;s13s14s19;s1;s2;s3;s4;s5;s6;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:-.8675,.4975,0;4.3406,6.5181,0;-.8675,1.5027,0;3.47,6.0155,0;.8675,.4975,0;5.2081,5.0156,0;;5.2052,6.0156,0;.8675,1.5027,0;4.3375,4.513,0;0,2.0104,0;3.4641,5.0104,0;.866,3.5104,0;1.7321,5.0104,0;0,-1,0;6.0712,6.5156,0;2.3856,2.3732,0;4.3405,3.513,0;0,5.0104,0;0,3.0104,0;2.5981,4.5104,0;.866,4.5104,0;-1.3001,.2469,0;4.3413,7.0181,0;-1.3012,1.7514,0;3.0378,6.2668,0;1.3001,.2469,0;5.6414,4.7662,0;1.299,3.2604,0;1.7321,5.5104,0;.5,-1,0;0,-1.5,0;-.5,-1,0;5.8212,6.9486,0;6.3212,6.0826,0;6.5042,6.7656,0;2.1369,2.807,0;2.6343,1.9395,0;2.8194,2.6219,0;3.8405,3.5115,0;4.8405,3.5145,0;4.342,3.013,0;.25,5.4434,0;-.25,4.5774,0;-.433,5.2604,0;

Duplicates ChEBI2665_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2665_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2665_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2665_p0.sdf

Formula	C₁₉H₂₃N₃
MW	293.41
InChIKey	QXAITBQSYVNQDR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.68
logP	4.8718
PSA	27.96
MR	96.755
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.5817
PM7_Total_Energy_ev	-3201.73801
PM7_Electronic_Energy_ev	-24226.1992
PM7_Dipole_Debye	5.93929
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.544
PM7_LUMO_Energy_ev	0.413
PM7_COSMO_Area_square_ang	362.54
PM7_COSMO_Volue_cubic_ang	392.93
PM7_Electron_Affinity_ev	-0.413
PM7_Ionization_Energy_ev	8.544
PM7_Energy_Gap_ev	8.957
PM7_Global_Hardness_ev	4.4785
PM7_Global_Softness_ev	0.22328904767221167
PM7_Chemical_Potential_ev	-4.0655
PM7_Electronigativity_ev	4.0655
PM7_Back_Donation_Energy_ev	-1.119625
PM7_Electrophilicity_ev	1.8452930947862007
OPENEYE_Name	~{N}'-(2,4-dimethylphenyl)-~{N}-[(~{E})-(2,4-dimethylphenyl)iminomethyl]-~{N}-methyl-formamidine
SMILES	c1cc(c(cc1C)C)N=CN(C=Nc2ccc(cc2C)C)C
Canonical_SMILES	CN(/C=N/c1ccc(cc1C)C)/C=N/c1ccc(cc1C)C
InChI	1/C19H23N3/c1-14-6-8-18(16(3)10-14)20-12-22(5)13-21-19-9-7-15(2)11-17(19)4/h6-13H,1-5H3
InChI_3D	1S/C19H23N3/c1-14-6-8-18(16(3)10-14)20-12-22(5)13-21-19-9-7-15(2)11-17(19)4/h6-13H,1-5H3/b20-12+,21-13+
AuxInfo	1/0/N:15,16,17,18,19,1,2,3,4,5,6,13,14,7,8,9,10,11,12,20,21,22/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/rA:45nCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s5;s6;s3d9;s4d10;;;s7;s8;s9;s10;;s11w13;s12w14;s13s14s19;s1;s2;s3;s4;s5;s6;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:-.8675,.4975,0;4.3406,6.5181,0;-.8675,1.5027,0;3.47,6.0155,0;.8675,.4975,0;5.2081,5.0156,0;;5.2052,6.0156,0;.8675,1.5027,0;4.3375,4.513,0;0,2.0104,0;3.4641,5.0104,0;.866,3.5104,0;1.7321,5.0104,0;0,-1,0;6.0712,6.5156,0;2.3856,2.3732,0;4.3405,3.513,0;0,5.0104,0;0,3.0104,0;2.5981,4.5104,0;.866,4.5104,0;-1.3001,.2469,0;4.3413,7.0181,0;-1.3012,1.7514,0;3.0378,6.2668,0;1.3001,.2469,0;5.6414,4.7662,0;1.299,3.2604,0;1.7321,5.5104,0;.5,-1,0;0,-1.5,0;-.5,-1,0;5.8212,6.9486,0;6.3212,6.0826,0;6.5042,6.7656,0;2.1369,2.807,0;2.6343,1.9395,0;2.8194,2.6219,0;3.8405,3.5115,0;4.8405,3.5145,0;4.342,3.013,0;.25,5.4434,0;-.25,4.5774,0;-.433,5.2604,0;
Duplicates	ChEBI2665_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2665_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2665_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2665_p0.sdf