CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39163_s0 (12662)

Formula C₁₀H₁₁ClN₄

MW 222.68

InChIKey WCXDHFDTOYPNIE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.59

logP 2.06628

PSA 52.28

MR 59.771

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.85373

PM7_Total_Energy_ev -2387.11605

PM7_Electronic_Energy_ev -14087.99753

PM7_Dipole_Debye 9.67784

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.501

PM7_LUMO_Energy_ev -0.908

PM7_COSMO_Area_square_ang 248.55

PM7_COSMO_Volue_cubic_ang 267.89

PM7_Electron_Affinity_ev 0.908

PM7_Ionization_Energy_ev 9.501

PM7_Energy_Gap_ev 8.593

PM7_Global_Hardness_ev 4.2965

PM7_Global_Softness_ev 0.2327475852438031

PM7_Chemical_Potential_ev -5.2045

PM7_Electronigativity_ev 5.2045

PM7_Back_Donation_Energy_ev -1.074125

PM7_Electrophilicity_ev 3.1521960025602236

OPENEYE_Name ~{N}-[(6-chloro-3-pyridyl)methyl]-~{N}'-cyano-~{N}-methyl-acetamidine

SMILES C(#N)N=C(C)N(C)Cc1ccc(nc1)Cl

Canonical_SMILES N#C/N=C(/N(Cc1ccc(nc1)Cl)C)C

InChI 1/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3

InChI_3D 1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3/b14-8+

AuxInfo 1/0/N:8,9,2,3,4,10,1,7,5,6,15,11,12,13,14/rA:26nCCCCCCCCCCNNNNClHHHHHHHHHHH/rB:;d2;;s2d4;s3;;s7;;s5;t1;s4d6;s1w7;s7s9s10;s6;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;/rC:1.7284,-3.0038,0;;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;2.5966,-1.505,0;3.4619,-2.0063,0;3.4648,-.0063,0;1.7328,-.0038,0;1.727,-4.0038,0;0,2.0104,0;1.7299,-2.0038,0;2.5981,-.505,0;-1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.7126,-1.5736,0;3.2113,-2.4389,0;3.8946,-2.2569,0;3.7142,-.4396,0;3.2155,.4271,0;3.8982,.2431,0;1.4822,-.4364,0;1.9834,.4289,0;

Duplicates ChEBI39163_s0;ChEBI39164;ChEBI39165

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39163_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39163_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39163_s0.sdf

Formula	C₁₀H₁₁ClN₄
MW	222.68
InChIKey	WCXDHFDTOYPNIE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.59
logP	2.06628
PSA	52.28
MR	59.771
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.85373
PM7_Total_Energy_ev	-2387.11605
PM7_Electronic_Energy_ev	-14087.99753
PM7_Dipole_Debye	9.67784
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.501
PM7_LUMO_Energy_ev	-0.908
PM7_COSMO_Area_square_ang	248.55
PM7_COSMO_Volue_cubic_ang	267.89
PM7_Electron_Affinity_ev	0.908
PM7_Ionization_Energy_ev	9.501
PM7_Energy_Gap_ev	8.593
PM7_Global_Hardness_ev	4.2965
PM7_Global_Softness_ev	0.2327475852438031
PM7_Chemical_Potential_ev	-5.2045
PM7_Electronigativity_ev	5.2045
PM7_Back_Donation_Energy_ev	-1.074125
PM7_Electrophilicity_ev	3.1521960025602236
OPENEYE_Name	~{N}-[(6-chloro-3-pyridyl)methyl]-~{N}'-cyano-~{N}-methyl-acetamidine
SMILES	C(#N)N=C(C)N(C)Cc1ccc(nc1)Cl
Canonical_SMILES	N#C/N=C(/N(Cc1ccc(nc1)Cl)C)C
InChI	1/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3
InChI_3D	1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3/b14-8+
AuxInfo	1/0/N:8,9,2,3,4,10,1,7,5,6,15,11,12,13,14/rA:26nCCCCCCCCCCNNNNClHHHHHHHHHHH/rB:;d2;;s2d4;s3;;s7;;s5;t1;s4d6;s1w7;s7s9s10;s6;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;/rC:1.7284,-3.0038,0;;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;2.5966,-1.505,0;3.4619,-2.0063,0;3.4648,-.0063,0;1.7328,-.0038,0;1.727,-4.0038,0;0,2.0104,0;1.7299,-2.0038,0;2.5981,-.505,0;-1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.7126,-1.5736,0;3.2113,-2.4389,0;3.8946,-2.2569,0;3.7142,-.4396,0;3.2155,.4271,0;3.8982,.2431,0;1.4822,-.4364,0;1.9834,.4289,0;
Duplicates	ChEBI39163_s0;ChEBI39164;ChEBI39165
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39163_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39163_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39163_s0.sdf