CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39170_p0_t0 (12663)

Formula C₁₁H₁₅ClN₄O₂

MW 270.72

InChIKey CFRPSFYHXJZSBI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.27

logP 2.6574

PSA 77.82

MR 69.9962

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.21864

PM7_Total_Energy_ev -3152.31648

PM7_Electronic_Energy_ev -20716.54164

PM7_Dipole_Debye 7.75577

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.284

PM7_LUMO_Energy_ev -0.917

PM7_COSMO_Area_square_ang 283.46

PM7_COSMO_Volue_cubic_ang 315.8

PM7_Electron_Affinity_ev 0.917

PM7_Ionization_Energy_ev 9.284

PM7_Energy_Gap_ev 8.367

PM7_Global_Hardness_ev 4.1835

PM7_Global_Softness_ev 0.2390343014222541

PM7_Chemical_Potential_ev -5.1005

PM7_Electronigativity_ev 5.1005

PM7_Back_Donation_Energy_ev -1.045875

PM7_Electrophilicity_ev 3.109250657344329

OPENEYE_Name (~{E})-~{N}1'-[(6-chloro-3-pyridyl)methyl]-~{N}1'-ethyl-~{N}1-methyl-2-nitro-ethene-1,1-diamine

SMILES c1cc(ncc1CN(C(=C[N+](=O)[O-])NC)CC)Cl

Canonical_SMILES CCN(/C(=C/[N](=O)O)/NC)Cc1ccc(nc1)Cl

InChI 1/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3

InChI_3D 1S/C11H16ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3,(H,17,18)/b11-8+

AuxInfo 1/0/N:8,9,11,1,2,3,10,6,4,5,7,18,13,12,14,15,16,17/E:(17,18)/CRV:16.5/rA:33cCCCCCCCCCCCNNNN+O-OClHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;w6;;;s4;s8;s3d5;s7s9;s7s10s11;s6;s15;d15;s5;s1;s2;s3;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;3.4663,.9937,0;3.4648,-.0063,0;2.5952,-2.505,0;4.3287,-1.5075,0;1.7328,-.0038,0;2.5966,-1.505,0;0,2.0104,0;4.3301,-.5075,0;2.5981,-.505,0;4.333,1.4925,0;4.3345,2.4925,0;5.1983,.9912,0;-1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.0336,1.2444,0;2.0952,-2.5043,0;3.0952,-2.5057,0;2.5945,-3.005,0;3.8287,-1.5068,0;4.8287,-1.5082,0;4.328,-2.0075,0;1.9834,.4289,0;1.4822,-.4364,0;3.0966,-1.5057,0;2.0966,-1.5043,0;4.7635,-.2582,0;

Duplicates ChEBI39170_p0_t0;ChEBI39171_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39170_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39170_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39170_p0_t0.sdf

Formula	C₁₁H₁₅ClN₄O₂
MW	270.72
InChIKey	CFRPSFYHXJZSBI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.27
logP	2.6574
PSA	77.82
MR	69.9962
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.21864
PM7_Total_Energy_ev	-3152.31648
PM7_Electronic_Energy_ev	-20716.54164
PM7_Dipole_Debye	7.75577
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.284
PM7_LUMO_Energy_ev	-0.917
PM7_COSMO_Area_square_ang	283.46
PM7_COSMO_Volue_cubic_ang	315.8
PM7_Electron_Affinity_ev	0.917
PM7_Ionization_Energy_ev	9.284
PM7_Energy_Gap_ev	8.367
PM7_Global_Hardness_ev	4.1835
PM7_Global_Softness_ev	0.2390343014222541
PM7_Chemical_Potential_ev	-5.1005
PM7_Electronigativity_ev	5.1005
PM7_Back_Donation_Energy_ev	-1.045875
PM7_Electrophilicity_ev	3.109250657344329
OPENEYE_Name	(~{E})-~{N}1'-[(6-chloro-3-pyridyl)methyl]-~{N}1'-ethyl-~{N}1-methyl-2-nitro-ethene-1,1-diamine
SMILES	c1cc(ncc1CN(C(=C[N+](=O)[O-])NC)CC)Cl
Canonical_SMILES	CCN(/C(=C/[N](=O)O)/NC)Cc1ccc(nc1)Cl
InChI	1/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3
InChI_3D	1S/C11H16ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3,(H,17,18)/b11-8+
AuxInfo	1/0/N:8,9,11,1,2,3,10,6,4,5,7,18,13,12,14,15,16,17/E:(17,18)/CRV:16.5/rA:33cCCCCCCCCCCCNNNN+O-OClHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;w6;;;s4;s8;s3d5;s7s9;s7s10s11;s6;s15;d15;s5;s1;s2;s3;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;3.4663,.9937,0;3.4648,-.0063,0;2.5952,-2.505,0;4.3287,-1.5075,0;1.7328,-.0038,0;2.5966,-1.505,0;0,2.0104,0;4.3301,-.5075,0;2.5981,-.505,0;4.333,1.4925,0;4.3345,2.4925,0;5.1983,.9912,0;-1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.0336,1.2444,0;2.0952,-2.5043,0;3.0952,-2.5057,0;2.5945,-3.005,0;3.8287,-1.5068,0;4.8287,-1.5082,0;4.328,-2.0075,0;1.9834,.4289,0;1.4822,-.4364,0;3.0966,-1.5057,0;2.0966,-1.5043,0;4.7635,-.2582,0;
Duplicates	ChEBI39170_p0_t0;ChEBI39171_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39170_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39170_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39170_p0_t0.sdf