CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5553_s0_p0_t0 (2350)

Formula C₈H₈Cl₂N₄

MW 231.08

InChIKey WDZVGELJXXEGPV-MAQAOXQTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.11

logP 3.0013

PSA 74.26

MR 59.0198

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 76.70871

PM7_Total_Energy_ev -2367.20773

PM7_Electronic_Energy_ev -12827.60801

PM7_Dipole_Debye 5.21742

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.13

PM7_LUMO_Energy_ev -1.055

PM7_COSMO_Area_square_ang 236.05

PM7_COSMO_Volue_cubic_ang 243.65

PM7_Electron_Affinity_ev 1.055

PM7_Ionization_Energy_ev 9.13

PM7_Energy_Gap_ev 8.075

PM7_Global_Hardness_ev 4.0375

PM7_Global_Softness_ev 0.2476780185758514

PM7_Chemical_Potential_ev -5.0925

PM7_Electronigativity_ev 5.0925

PM7_Back_Donation_Energy_ev -1.009375

PM7_Electrophilicity_ev 3.2115859133126934

OPENEYE_Name 1-[(~{E})-(2,6-dichlorophenyl)methyleneamino]guanidine

SMILES c1cc(c(c(c1)Cl)C=NNC(=N)N)Cl

Canonical_SMILES NC(=N)N/N=C/c1c(Cl)cccc1Cl

InChI 1/C8H8Cl2N4/c9-6-2-1-3-7(10)5(6)4-13-14-8(11)12/h1-4H,(H4,11,12,14)/f/h11,14H,12H2

InChI_3D 1S/C8H8Cl2N4/c9-6-2-1-3-7(10)5(6)4-13-14-8(11)12/h1-4H,(H4,11,12,14)/b13-4+

AuxInfo 1/1/N:1,2,3,7,4,5,6,8,13,14,9,11,10,12/E:(2,3)(6,7)(9,10)(11,12)/F:m/E:(2,3)(6,7)(9,10)/rA:22nCCCCCCCCNNNNClClHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;;w8;w7;s8;s8s10;s5;s6;s1;s2;s3;s7;s9;s11;s11;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.735,2.0001,0;4.3316,1.4925,0;4.3286,.4925,0;2.5995,1.4976,0;5.1991,1.9899,0;3.467,1.995,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.7365,2.5001,0;3.8949,.2438,0;5.6314,1.7386,0;5.2006,2.4899,0;3.4685,2.495,0;

Duplicates ChEBI5553_s0_p0_t0;ChEBI5554_m1_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5553_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5553_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5553_s0_p0_t0.sdf

Formula	C₈H₈Cl₂N₄
MW	231.08
InChIKey	WDZVGELJXXEGPV-MAQAOXQTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.11
logP	3.0013
PSA	74.26
MR	59.0198
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	76.70871
PM7_Total_Energy_ev	-2367.20773
PM7_Electronic_Energy_ev	-12827.60801
PM7_Dipole_Debye	5.21742
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.13
PM7_LUMO_Energy_ev	-1.055
PM7_COSMO_Area_square_ang	236.05
PM7_COSMO_Volue_cubic_ang	243.65
PM7_Electron_Affinity_ev	1.055
PM7_Ionization_Energy_ev	9.13
PM7_Energy_Gap_ev	8.075
PM7_Global_Hardness_ev	4.0375
PM7_Global_Softness_ev	0.2476780185758514
PM7_Chemical_Potential_ev	-5.0925
PM7_Electronigativity_ev	5.0925
PM7_Back_Donation_Energy_ev	-1.009375
PM7_Electrophilicity_ev	3.2115859133126934
OPENEYE_Name	1-[(~{E})-(2,6-dichlorophenyl)methyleneamino]guanidine
SMILES	c1cc(c(c(c1)Cl)C=NNC(=N)N)Cl
Canonical_SMILES	NC(=N)N/N=C/c1c(Cl)cccc1Cl
InChI	1/C8H8Cl2N4/c9-6-2-1-3-7(10)5(6)4-13-14-8(11)12/h1-4H,(H4,11,12,14)/f/h11,14H,12H2
InChI_3D	1S/C8H8Cl2N4/c9-6-2-1-3-7(10)5(6)4-13-14-8(11)12/h1-4H,(H4,11,12,14)/b13-4+
AuxInfo	1/1/N:1,2,3,7,4,5,6,8,13,14,9,11,10,12/E:(2,3)(6,7)(9,10)(11,12)/F:m/E:(2,3)(6,7)(9,10)/rA:22nCCCCCCCCNNNNClClHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;;w8;w7;s8;s8s10;s5;s6;s1;s2;s3;s7;s9;s11;s11;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.735,2.0001,0;4.3316,1.4925,0;4.3286,.4925,0;2.5995,1.4976,0;5.1991,1.9899,0;3.467,1.995,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.7365,2.5001,0;3.8949,.2438,0;5.6314,1.7386,0;5.2006,2.4899,0;3.4685,2.495,0;
Duplicates	ChEBI5553_s0_p0_t0;ChEBI5554_m1_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5553_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5553_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5553_s0_p0_t0.sdf