CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3259_t1 (1151)

Formula C₉H₅ClN₄

MW 204.62

InChIKey ATTCVKKCGVZURR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.56

logP 2.83946

PSA 72.3

MR 50.944

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 139.77968

PM7_Total_Energy_ev -2181.16245

PM7_Electronic_Energy_ev -11055.36006

PM7_Dipole_Debye 3.65417

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.199

PM7_LUMO_Energy_ev -1.475

PM7_COSMO_Area_square_ang 233.37

PM7_COSMO_Volue_cubic_ang 234.48

PM7_Electron_Affinity_ev 1.475

PM7_Ionization_Energy_ev 10.199

PM7_Energy_Gap_ev 8.724

PM7_Global_Hardness_ev 4.362

PM7_Global_Softness_ev 0.22925263640531865

PM7_Chemical_Potential_ev -5.837

PM7_Electronigativity_ev 5.837

PM7_Back_Donation_Energy_ev -1.0905

PM7_Electrophilicity_ev 3.9053838835396606

OPENEYE_Name 2-[(~{E})-(3-chlorophenyl)azo]propanedinitrile

SMILES C(#N)C(C#N)N=Nc1cccc(c1)Cl

Canonical_SMILES N#CC(/N=N/c1cccc(c1)Cl)C#N

InChI 1/C9H5ClN4/c10-7-2-1-3-8(4-7)13-14-9(5-11)6-12/h1-4,9H

InChI_3D 1S/C9H5ClN4/c10-7-2-1-3-8(4-7)13-14-9(5-11)6-12/h1-4,9H/b14-13+

AuxInfo 1/0/N:3,5,4,6,1,2,8,7,9,14,10,11,13,12/E:(5,6)(11,12)/rA:19nCCCCCCCCCNNNNClHHHHH/rB:;;d3;s3;;s4d6;d5s6;s1s2;t1;t2;s9;s7w12;s8;s3;s4;s5;s6;s9;/rC:2.9636,-.8716,0;3.9661,.859,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.4648,-.0063,0;2.4623,-1.7369,0;4.4674,1.7243,0;2.5995,.495,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.8975,-.2569,0;

Duplicates ChEBI3259_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3259_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3259_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3259_t1.sdf

Formula	C₉H₅ClN₄
MW	204.62
InChIKey	ATTCVKKCGVZURR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.56
logP	2.83946
PSA	72.3
MR	50.944
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	139.77968
PM7_Total_Energy_ev	-2181.16245
PM7_Electronic_Energy_ev	-11055.36006
PM7_Dipole_Debye	3.65417
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.199
PM7_LUMO_Energy_ev	-1.475
PM7_COSMO_Area_square_ang	233.37
PM7_COSMO_Volue_cubic_ang	234.48
PM7_Electron_Affinity_ev	1.475
PM7_Ionization_Energy_ev	10.199
PM7_Energy_Gap_ev	8.724
PM7_Global_Hardness_ev	4.362
PM7_Global_Softness_ev	0.22925263640531865
PM7_Chemical_Potential_ev	-5.837
PM7_Electronigativity_ev	5.837
PM7_Back_Donation_Energy_ev	-1.0905
PM7_Electrophilicity_ev	3.9053838835396606
OPENEYE_Name	2-[(~{E})-(3-chlorophenyl)azo]propanedinitrile
SMILES	C(#N)C(C#N)N=Nc1cccc(c1)Cl
Canonical_SMILES	N#CC(/N=N/c1cccc(c1)Cl)C#N
InChI	1/C9H5ClN4/c10-7-2-1-3-8(4-7)13-14-9(5-11)6-12/h1-4,9H
InChI_3D	1S/C9H5ClN4/c10-7-2-1-3-8(4-7)13-14-9(5-11)6-12/h1-4,9H/b14-13+
AuxInfo	1/0/N:3,5,4,6,1,2,8,7,9,14,10,11,13,12/E:(5,6)(11,12)/rA:19nCCCCCCCCCNNNNClHHHHH/rB:;;d3;s3;;s4d6;d5s6;s1s2;t1;t2;s9;s7w12;s8;s3;s4;s5;s6;s9;/rC:2.9636,-.8716,0;3.9661,.859,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.4648,-.0063,0;2.4623,-1.7369,0;4.4674,1.7243,0;2.5995,.495,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.8975,-.2569,0;
Duplicates	ChEBI3259_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3259_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3259_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3259_t1.sdf