CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11688 (9392)

Formula C₆H₁₁ClN₄O₃

MW 222.63

InChIKey HYHJFNXFVPGMBI-FSHFIPFONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.24

logP 0.446

PSA 96.07

MR 49.7784

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.43871

PM7_Total_Energy_ev -2781.71402

PM7_Electronic_Energy_ev -15409.36446

PM7_Dipole_Debye 2.98125

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.807

PM7_LUMO_Energy_ev -1.646

PM7_COSMO_Area_square_ang 232.12

PM7_COSMO_Volue_cubic_ang 246.43

PM7_Electron_Affinity_ev 1.646

PM7_Ionization_Energy_ev 9.807

PM7_Energy_Gap_ev 8.161

PM7_Global_Hardness_ev 4.0805

PM7_Global_Softness_ev 0.24506800637176818

PM7_Chemical_Potential_ev -5.7265

PM7_Electronigativity_ev 5.7265

PM7_Back_Donation_Energy_ev -1.020125

PM7_Electrophilicity_ev 4.018233335375567

OPENEYE_Name 2-[[2-chloroethyl(nitroso)carbamoyl]-methyl-amino]acetamide

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

Canonical_SMILES ClCCN(C(=O)N(CC(=O)N)C)N=O

InChI 1/C6H11ClN4O3/c1-10(4-5(8)12)6(13)11(9-14)3-2-7/h2-4H2,1H3,(H2,8,12)/f/h8H2

InChI_3D 1S/C6H11ClN4O3/c1-10(4-5(8)12)6(13)11(9-14)3-2-7/h2-4H2,1H3,(H2,8,12)

AuxInfo 1/1/N:3,6,5,4,1,2,14,8,7,9,10,11,12,13/F:m/rA:25nCCCCCCNNNNOOOClHHHHHHHHHHH/rB:;;s1;;s5;;s1;s2s3s4;s2s5s7;d1;d2;d7;s6;s3;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;/rC:;-2,-1.7321,0;-.5,-2.5981,0;-.5,-.866,0;-3.5,-2.5981,0;-4.5,-2.5981,0;-2,-3.4641,0;-.5,.866,0;-1,-1.7321,0;-2.5,-2.5981,0;1,0,0;-2.5,-.866,0;-2.5,-4.3301,0;-5.5,-2.5981,0;-.933,-2.8481,0;-.067,-2.3481,0;-.25,-3.0311,0;-.067,-1.116,0;-.933,-.616,0;-3.5,-3.0981,0;-3.5,-2.0981,0;-4.5,-2.0981,0;-4.5,-3.0981,0;-.25,1.299,0;-1,.866,0;

Duplicates DB11688

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11688.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11688.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11688.sdf

Formula	C₆H₁₁ClN₄O₃
MW	222.63
InChIKey	HYHJFNXFVPGMBI-FSHFIPFONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.24
logP	0.446
PSA	96.07
MR	49.7784
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.43871
PM7_Total_Energy_ev	-2781.71402
PM7_Electronic_Energy_ev	-15409.36446
PM7_Dipole_Debye	2.98125
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.807
PM7_LUMO_Energy_ev	-1.646
PM7_COSMO_Area_square_ang	232.12
PM7_COSMO_Volue_cubic_ang	246.43
PM7_Electron_Affinity_ev	1.646
PM7_Ionization_Energy_ev	9.807
PM7_Energy_Gap_ev	8.161
PM7_Global_Hardness_ev	4.0805
PM7_Global_Softness_ev	0.24506800637176818
PM7_Chemical_Potential_ev	-5.7265
PM7_Electronigativity_ev	5.7265
PM7_Back_Donation_Energy_ev	-1.020125
PM7_Electrophilicity_ev	4.018233335375567
OPENEYE_Name	2-[[2-chloroethyl(nitroso)carbamoyl]-methyl-amino]acetamide
SMILES	C(=O)(CN(C(=O)N(CCCl)N=O)C)N
Canonical_SMILES	ClCCN(C(=O)N(CC(=O)N)C)N=O
InChI	1/C6H11ClN4O3/c1-10(4-5(8)12)6(13)11(9-14)3-2-7/h2-4H2,1H3,(H2,8,12)/f/h8H2
InChI_3D	1S/C6H11ClN4O3/c1-10(4-5(8)12)6(13)11(9-14)3-2-7/h2-4H2,1H3,(H2,8,12)
AuxInfo	1/1/N:3,6,5,4,1,2,14,8,7,9,10,11,12,13/F:m/rA:25nCCCCCCNNNNOOOClHHHHHHHHHHH/rB:;;s1;;s5;;s1;s2s3s4;s2s5s7;d1;d2;d7;s6;s3;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;/rC:;-2,-1.7321,0;-.5,-2.5981,0;-.5,-.866,0;-3.5,-2.5981,0;-4.5,-2.5981,0;-2,-3.4641,0;-.5,.866,0;-1,-1.7321,0;-2.5,-2.5981,0;1,0,0;-2.5,-.866,0;-2.5,-4.3301,0;-5.5,-2.5981,0;-.933,-2.8481,0;-.067,-2.3481,0;-.25,-3.0311,0;-.067,-1.116,0;-.933,-.616,0;-3.5,-3.0981,0;-3.5,-2.0981,0;-4.5,-2.0981,0;-4.5,-3.0981,0;-.25,1.299,0;-1,.866,0;
Duplicates	DB11688
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11688.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11688.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11688.sdf