CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3757_p0 (1492)

Formula C₉H₉Cl₂N₃

MW 230.1

InChIKey GJSURZIOUXUGAL-BAINRFMONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.74

logP 2.8313

PSA 36.42

MR 66.6044

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.18515

PM7_Total_Energy_ev -2318.72618

PM7_Electronic_Energy_ev -13356.11955

PM7_Dipole_Debye 5.21192

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.14

PM7_LUMO_Energy_ev -0.342

PM7_COSMO_Area_square_ang 225.39

PM7_COSMO_Volue_cubic_ang 247.15

PM7_Electron_Affinity_ev 0.342

PM7_Ionization_Energy_ev 9.14

PM7_Energy_Gap_ev 8.798

PM7_Global_Hardness_ev 4.399

PM7_Global_Softness_ev 0.22732439190725165

PM7_Chemical_Potential_ev -4.741

PM7_Electronigativity_ev 4.741

PM7_Back_Donation_Energy_ev -1.09975

PM7_Electrophilicity_ev 2.55479438508752

OPENEYE_Name ~{N}-(2,6-dichlorophenyl)imidazolidin-2-imine

SMILES c1cc(c(c(c1)Cl)N=C2NCCN2)Cl

Canonical_SMILES Clc1cccc(c1N=C1NCCN1)Cl

InChI 1/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)/f/h12-13H

InChI_3D 1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)

AuxInfo 1/1/N:1,2,3,8,9,5,6,4,7,13,14,11,12,10/E:(2,3)(4,5)(6,7)(10,11)(12,13)/F:m/E:m/rA:23nCCCCCCCCCNNNClClHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s8;s4d7;s7s8;s7s9;s5;s6;s1;s2;s3;s8;s8;s9;s9;s11;s12;/rC:5.0578,-1.2501,0;5.2613,-.271,0;4.1023,-1.5623,0;3.5635,.087,0;4.519,.3991,0;3.3503,-.8953,0;1.3131,.9519,0;;-.3065,.9519,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;4.7268,1.3773,0;2.3998,-1.2059,0;5.4304,-1.5835,0;5.7366,-.1157,0;4.0006,-2.0518,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;1.2948,-.4048,0;.4999,2.0426,0;

Duplicates ChEBI3757_p0;ChEBI3758_m2_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3757_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3757_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3757_p0.sdf

Formula	C₉H₉Cl₂N₃
MW	230.1
InChIKey	GJSURZIOUXUGAL-BAINRFMONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.74
logP	2.8313
PSA	36.42
MR	66.6044
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.18515
PM7_Total_Energy_ev	-2318.72618
PM7_Electronic_Energy_ev	-13356.11955
PM7_Dipole_Debye	5.21192
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.14
PM7_LUMO_Energy_ev	-0.342
PM7_COSMO_Area_square_ang	225.39
PM7_COSMO_Volue_cubic_ang	247.15
PM7_Electron_Affinity_ev	0.342
PM7_Ionization_Energy_ev	9.14
PM7_Energy_Gap_ev	8.798
PM7_Global_Hardness_ev	4.399
PM7_Global_Softness_ev	0.22732439190725165
PM7_Chemical_Potential_ev	-4.741
PM7_Electronigativity_ev	4.741
PM7_Back_Donation_Energy_ev	-1.09975
PM7_Electrophilicity_ev	2.55479438508752
OPENEYE_Name	~{N}-(2,6-dichlorophenyl)imidazolidin-2-imine
SMILES	c1cc(c(c(c1)Cl)N=C2NCCN2)Cl
Canonical_SMILES	Clc1cccc(c1N=C1NCCN1)Cl
InChI	1/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)/f/h12-13H
InChI_3D	1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)
AuxInfo	1/1/N:1,2,3,8,9,5,6,4,7,13,14,11,12,10/E:(2,3)(4,5)(6,7)(10,11)(12,13)/F:m/E:m/rA:23nCCCCCCCCCNNNClClHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s8;s4d7;s7s8;s7s9;s5;s6;s1;s2;s3;s8;s8;s9;s9;s11;s12;/rC:5.0578,-1.2501,0;5.2613,-.271,0;4.1023,-1.5623,0;3.5635,.087,0;4.519,.3991,0;3.3503,-.8953,0;1.3131,.9519,0;;-.3065,.9519,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;4.7268,1.3773,0;2.3998,-1.2059,0;5.4304,-1.5835,0;5.7366,-.1157,0;4.0006,-2.0518,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;1.2948,-.4048,0;.4999,2.0426,0;
Duplicates	ChEBI3757_p0;ChEBI3758_m2_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3757_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3757_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3757_p0.sdf