CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3423 (1246)

Formula C₅H₉Cl₂N₃O₂

MW 214.05

InChIKey DLGOEMSEDOSKAD-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.81

logP 1.5479

PSA 61.77

MR 46.7657

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.21304

PM7_Total_Energy_ev -2417.2992

PM7_Electronic_Energy_ev -12139.922

PM7_Dipole_Debye 2.96603

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.256

PM7_LUMO_Energy_ev -1.496

PM7_COSMO_Area_square_ang 222.14

PM7_COSMO_Volue_cubic_ang 230.66

PM7_Electron_Affinity_ev 1.496

PM7_Ionization_Energy_ev 10.256

PM7_Energy_Gap_ev 8.76

PM7_Global_Hardness_ev 4.38

PM7_Global_Softness_ev 0.228310502283105

PM7_Chemical_Potential_ev -5.876

PM7_Electronigativity_ev 5.876

PM7_Back_Donation_Energy_ev -1.095

PM7_Electrophilicity_ev 3.941481278538813

OPENEYE_Name 1,3-bis(2-chloroethyl)-1-nitroso-urea

SMILES C(=O)(NCCCl)N(CCCl)N=O

Canonical_SMILES ClCCNC(=O)N(CCCl)N=O

InChI 1/C5H9Cl2N3O2/c6-1-3-8-5(11)10(9-12)4-2-7/h1-4H2,(H,8,11)/f/h8H

InChI_3D 1S/C5H9Cl2N3O2/c6-1-3-8-5(11)10(9-12)4-2-7/h1-4H2,(H,8,11)

AuxInfo 1/1/N:4,5,2,3,1,11,12,7,6,8,9,10/F:m/rA:21nCCCCCNNNOOClClHHHHHHHHH/rB:;;s2;s3;;s1s2;s1s3s6;d1;d6;s4;s5;s2;s2;s3;s3;s4;s4;s5;s5;s7;/rC:;0,-1.7321,0;-1.5,.866,0;.5,-2.5981,0;-2.5,.866,0;0,1.7321,0;-.5,-.866,0;-.5,.866,0;1,0,0;-.5,2.5981,0;1,-3.4641,0;-3.5,.866,0;-.433,-1.9821,0;.433,-1.4821,0;-1.5,1.366,0;-1.5,.366,0;.933,-2.3481,0;.067,-2.8481,0;-2.5,.366,0;-2.5,1.366,0;-1,-.866,0;

Duplicates ChEBI3423

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3423.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3423.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3423.sdf

Formula	C₅H₉Cl₂N₃O₂
MW	214.05
InChIKey	DLGOEMSEDOSKAD-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.81
logP	1.5479
PSA	61.77
MR	46.7657
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.21304
PM7_Total_Energy_ev	-2417.2992
PM7_Electronic_Energy_ev	-12139.922
PM7_Dipole_Debye	2.96603
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.256
PM7_LUMO_Energy_ev	-1.496
PM7_COSMO_Area_square_ang	222.14
PM7_COSMO_Volue_cubic_ang	230.66
PM7_Electron_Affinity_ev	1.496
PM7_Ionization_Energy_ev	10.256
PM7_Energy_Gap_ev	8.76
PM7_Global_Hardness_ev	4.38
PM7_Global_Softness_ev	0.228310502283105
PM7_Chemical_Potential_ev	-5.876
PM7_Electronigativity_ev	5.876
PM7_Back_Donation_Energy_ev	-1.095
PM7_Electrophilicity_ev	3.941481278538813
OPENEYE_Name	1,3-bis(2-chloroethyl)-1-nitroso-urea
SMILES	C(=O)(NCCCl)N(CCCl)N=O
Canonical_SMILES	ClCCNC(=O)N(CCCl)N=O
InChI	1/C5H9Cl2N3O2/c6-1-3-8-5(11)10(9-12)4-2-7/h1-4H2,(H,8,11)/f/h8H
InChI_3D	1S/C5H9Cl2N3O2/c6-1-3-8-5(11)10(9-12)4-2-7/h1-4H2,(H,8,11)
AuxInfo	1/1/N:4,5,2,3,1,11,12,7,6,8,9,10/F:m/rA:21nCCCCCNNNOOClClHHHHHHHHH/rB:;;s2;s3;;s1s2;s1s3s6;d1;d6;s4;s5;s2;s2;s3;s3;s4;s4;s5;s5;s7;/rC:;0,-1.7321,0;-1.5,.866,0;.5,-2.5981,0;-2.5,.866,0;0,1.7321,0;-.5,-.866,0;-.5,.866,0;1,0,0;-.5,2.5981,0;1,-3.4641,0;-3.5,.866,0;-.433,-1.9821,0;.433,-1.4821,0;-1.5,1.366,0;-1.5,.366,0;.933,-2.3481,0;.067,-2.8481,0;-2.5,.366,0;-2.5,1.366,0;-1,-.866,0;
Duplicates	ChEBI3423
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3423.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3423.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3423.sdf