CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05817 (5576)

Formula C₆H₁₄ClN₃O₅S₂

MW 307.77

InChIKey PVCULFYROUOVGJ-FZOZFQFYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.69

logP 1.5553

PSA 120.62

MR 62.8627

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.78804

PM7_Total_Energy_ev -3581.47204

PM7_Electronic_Energy_ev -23639.69798

PM7_Dipole_Debye 4.2596

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.996

PM7_LUMO_Energy_ev -0.971

PM7_COSMO_Area_square_ang 268.18

PM7_COSMO_Volue_cubic_ang 314.66

PM7_Electron_Affinity_ev 0.971

PM7_Ionization_Energy_ev 9.996

PM7_Energy_Gap_ev 9.025

PM7_Global_Hardness_ev 4.5125

PM7_Global_Softness_ev 0.22160664819944598

PM7_Chemical_Potential_ev -5.4835

PM7_Electronigativity_ev 5.4835

PM7_Back_Donation_Energy_ev -1.128125

PM7_Electrophilicity_ev 3.331719916897507

OPENEYE_Name 1-[2-chloroethyl(methylsulfonyl)amino]-3-methyl-1-methylsulfonyl-urea

SMILES C(=O)(NC)N(N(CCCl)S(=O)(=O)C)S(=O)(=O)C

Canonical_SMILES ClCCN(S(=O)(=O)C)N(S(=O)(=O)C)C(=O)NC

InChI 1/C6H14ClN3O5S2/c1-8-6(11)10(17(3,14)15)9(5-4-7)16(2,12)13/h4-5H2,1-3H3,(H,8,11)/f/h8H

InChI_3D 1S/C6H14ClN3O5S2/c1-8-6(11)10(17(3,14)15)9(5-4-7)16(2,12)13/h4-5H2,1-3H3,(H,8,11)

AuxInfo 1/1/N:2,4,3,6,5,1,17,7,9,8,10,13,14,11,12,16,15/E:(12,13)(14,15)/F:m/E:m/CRV:16.6,17.6/rA:31cCCCCCCNNNOOOOOSSClHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s1;s5s8;d1;;;;;s3s8d11d12;s4s9d13d14;s6;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;/rC:;0,-1.7321,0;-2.5,.866,0;2,1.7321,0;-.5,2.5981,0;-1,3.4641,0;-.5,-.866,0;-.5,.866,0;0,1.7321,0;1,0,0;-1.5,1.866,0;-1.5,-.134,0;1,2.7321,0;1,.7321,0;-1.5,.866,0;1,1.7321,0;-1.5,4.3301,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;2,1.2321,0;2,2.2321,0;2.5,1.7321,0;-.933,2.3481,0;-.067,2.8481,0;-1.433,3.2141,0;-.567,3.7141,0;-1,-.866,0;

Duplicates DB05817

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05817.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05817.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05817.sdf

Formula	C₆H₁₄ClN₃O₅S₂
MW	307.77
InChIKey	PVCULFYROUOVGJ-FZOZFQFYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.69
logP	1.5553
PSA	120.62
MR	62.8627
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.78804
PM7_Total_Energy_ev	-3581.47204
PM7_Electronic_Energy_ev	-23639.69798
PM7_Dipole_Debye	4.2596
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.996
PM7_LUMO_Energy_ev	-0.971
PM7_COSMO_Area_square_ang	268.18
PM7_COSMO_Volue_cubic_ang	314.66
PM7_Electron_Affinity_ev	0.971
PM7_Ionization_Energy_ev	9.996
PM7_Energy_Gap_ev	9.025
PM7_Global_Hardness_ev	4.5125
PM7_Global_Softness_ev	0.22160664819944598
PM7_Chemical_Potential_ev	-5.4835
PM7_Electronigativity_ev	5.4835
PM7_Back_Donation_Energy_ev	-1.128125
PM7_Electrophilicity_ev	3.331719916897507
OPENEYE_Name	1-[2-chloroethyl(methylsulfonyl)amino]-3-methyl-1-methylsulfonyl-urea
SMILES	C(=O)(NC)N(N(CCCl)S(=O)(=O)C)S(=O)(=O)C
Canonical_SMILES	ClCCN(S(=O)(=O)C)N(S(=O)(=O)C)C(=O)NC
InChI	1/C6H14ClN3O5S2/c1-8-6(11)10(17(3,14)15)9(5-4-7)16(2,12)13/h4-5H2,1-3H3,(H,8,11)/f/h8H
InChI_3D	1S/C6H14ClN3O5S2/c1-8-6(11)10(17(3,14)15)9(5-4-7)16(2,12)13/h4-5H2,1-3H3,(H,8,11)
AuxInfo	1/1/N:2,4,3,6,5,1,17,7,9,8,10,13,14,11,12,16,15/E:(12,13)(14,15)/F:m/E:m/CRV:16.6,17.6/rA:31cCCCCCCNNNOOOOOSSClHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s1;s5s8;d1;;;;;s3s8d11d12;s4s9d13d14;s6;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;/rC:;0,-1.7321,0;-2.5,.866,0;2,1.7321,0;-.5,2.5981,0;-1,3.4641,0;-.5,-.866,0;-.5,.866,0;0,1.7321,0;1,0,0;-1.5,1.866,0;-1.5,-.134,0;1,2.7321,0;1,.7321,0;-1.5,.866,0;1,1.7321,0;-1.5,4.3301,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;2,1.2321,0;2,2.2321,0;2.5,1.7321,0;-.933,2.3481,0;-.067,2.8481,0;-1.433,3.2141,0;-.567,3.7141,0;-1,-.866,0;
Duplicates	DB05817
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05817.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05817.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05817.sdf