CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04106 (4406)

Formula C₉H₁₉ClN₃O₅P

MW 315.69

InChIKey YAKWPXVTIGTRJH-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 37

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.09

logP 2.9212

PSA 107.11

MR 72.0312

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -215.00123

PM7_Total_Energy_ev -3839.76404

PM7_Electronic_Energy_ev -25076.80328

PM7_Dipole_Debye 1.83265

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.384

PM7_LUMO_Energy_ev -1.42

PM7_COSMO_Area_square_ang 323.61

PM7_COSMO_Volue_cubic_ang 361.54

PM7_Electron_Affinity_ev 1.42

PM7_Ionization_Energy_ev 9.384

PM7_Energy_Gap_ev 7.964

PM7_Global_Hardness_ev 3.982

PM7_Global_Softness_ev 0.25113008538422904

PM7_Chemical_Potential_ev -5.402

PM7_Electronigativity_ev 5.402

PM7_Back_Donation_Energy_ev -0.9955

PM7_Electrophilicity_ev 3.66418935208438

OPENEYE_Name 1-(2-chloroethyl)-3-[(1~{S})-1-diethoxyphosphorylethyl]-1-nitroso-urea

SMILES C(=O)(NC(C)P(=O)(OCC)OCC)N(CCCl)N=O

Canonical_SMILES ClCCN(C(=O)N[C@@H](P(=O)(OCC)OCC)C)N=O

InChI 1/C9H19ClN3O5P/c1-4-17-19(16,18-5-2)8(3)11-9(14)13(12-15)7-6-10/h8H,4-7H2,1-3H3,(H,11,14)/f/h11H

InChI_3D 1S/C9H19ClN3O5P/c1-4-17-19(16,18-5-2)8(3)11-9(14)13(12-15)7-6-10/h8H,4-7H2,1-3H3,(H,11,14)/t8-/m0/s1

AuxInfo 1/1/N:2,3,4,6,7,8,5,9,1,19,11,10,12,13,14,15,16,17,18/E:(1,2)(4,5)(17,18)/F:m/E:m/rA:38cCCCCCCCCCNNNOOOOOPClHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s3;s5;s4;;s1s9;s1s5s10;d1;d10;;s6;s7;s9d15s16s17;s8;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;/rC:;2.366,-3.8301,0;3.4641,.2679,0;-.866,-2.2321,0;-1.5,.866,0;1.866,-2.9641,0;2.5981,-.2321,0;-2.5,.866,0;0,-1.7321,0;0,1.7321,0;-.5,-.866,0;-.5,.866,0;1,0,0;-.5,2.5981,0;.366,-.366,0;1.366,-2.0981,0;1.7321,-.7321,0;.866,-1.2321,0;-3.5,.866,0;1.933,-4.0801,0;2.799,-3.5801,0;2.616,-4.2631,0;3.2141,.701,0;3.8971,.5179,0;3.7141,-.1651,0;-1.116,-1.799,0;-.616,-2.6651,0;-1.299,-2.4821,0;-1.5,1.366,0;-1.5,.366,0;2.299,-2.7141,0;1.433,-3.2141,0;2.8481,-.6651,0;2.3481,.201,0;-2.5,.366,0;-2.5,1.366,0;.25,-2.1651,0;-1,-.866,0;

Duplicates DB04106

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04106.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04106.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04106.sdf

Formula	C₉H₁₉ClN₃O₅P
MW	315.69
InChIKey	YAKWPXVTIGTRJH-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	37
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.09
logP	2.9212
PSA	107.11
MR	72.0312
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-215.00123
PM7_Total_Energy_ev	-3839.76404
PM7_Electronic_Energy_ev	-25076.80328
PM7_Dipole_Debye	1.83265
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.384
PM7_LUMO_Energy_ev	-1.42
PM7_COSMO_Area_square_ang	323.61
PM7_COSMO_Volue_cubic_ang	361.54
PM7_Electron_Affinity_ev	1.42
PM7_Ionization_Energy_ev	9.384
PM7_Energy_Gap_ev	7.964
PM7_Global_Hardness_ev	3.982
PM7_Global_Softness_ev	0.25113008538422904
PM7_Chemical_Potential_ev	-5.402
PM7_Electronigativity_ev	5.402
PM7_Back_Donation_Energy_ev	-0.9955
PM7_Electrophilicity_ev	3.66418935208438
OPENEYE_Name	1-(2-chloroethyl)-3-[(1~{S})-1-diethoxyphosphorylethyl]-1-nitroso-urea
SMILES	C(=O)(NC(C)P(=O)(OCC)OCC)N(CCCl)N=O
Canonical_SMILES	ClCCN(C(=O)N[C@@H](P(=O)(OCC)OCC)C)N=O
InChI	1/C9H19ClN3O5P/c1-4-17-19(16,18-5-2)8(3)11-9(14)13(12-15)7-6-10/h8H,4-7H2,1-3H3,(H,11,14)/f/h11H
InChI_3D	1S/C9H19ClN3O5P/c1-4-17-19(16,18-5-2)8(3)11-9(14)13(12-15)7-6-10/h8H,4-7H2,1-3H3,(H,11,14)/t8-/m0/s1
AuxInfo	1/1/N:2,3,4,6,7,8,5,9,1,19,11,10,12,13,14,15,16,17,18/E:(1,2)(4,5)(17,18)/F:m/E:m/rA:38cCCCCCCCCCNNNOOOOOPClHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s3;s5;s4;;s1s9;s1s5s10;d1;d10;;s6;s7;s9d15s16s17;s8;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;/rC:;2.366,-3.8301,0;3.4641,.2679,0;-.866,-2.2321,0;-1.5,.866,0;1.866,-2.9641,0;2.5981,-.2321,0;-2.5,.866,0;0,-1.7321,0;0,1.7321,0;-.5,-.866,0;-.5,.866,0;1,0,0;-.5,2.5981,0;.366,-.366,0;1.366,-2.0981,0;1.7321,-.7321,0;.866,-1.2321,0;-3.5,.866,0;1.933,-4.0801,0;2.799,-3.5801,0;2.616,-4.2631,0;3.2141,.701,0;3.8971,.5179,0;3.7141,-.1651,0;-1.116,-1.799,0;-.616,-2.6651,0;-1.299,-2.4821,0;-1.5,1.366,0;-1.5,.366,0;2.299,-2.7141,0;1.433,-3.2141,0;2.8481,-.6651,0;2.3481,.201,0;-2.5,.366,0;-2.5,1.366,0;.25,-2.1651,0;-1,-.866,0;
Duplicates	DB04106
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04106.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04106.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04106.sdf