CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01206 (1410)

Formula C₉H₁₆ClN₃O₂

MW 233.7

InChIKey GQYIWUVLTXOXAJ-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 5

Unbranched_Chain 3

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 2.34

logP 2.6418

PSA 61.77

MR 59.0837

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.13354

PM7_Total_Energy_ev -2736.66167

PM7_Electronic_Energy_ev -16629.45433

PM7_Dipole_Debye 4.18741

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.865

PM7_LUMO_Energy_ev -1.355

PM7_COSMO_Area_square_ang 259.87

PM7_COSMO_Volue_cubic_ang 280.24

PM7_Electron_Affinity_ev 1.355

PM7_Ionization_Energy_ev 9.865

PM7_Energy_Gap_ev 8.51

PM7_Global_Hardness_ev 4.255

PM7_Global_Softness_ev 0.23501762632197415

PM7_Chemical_Potential_ev -5.61

PM7_Electronigativity_ev 5.61

PM7_Back_Donation_Energy_ev -1.06375

PM7_Electrophilicity_ev 3.6982491186839015

OPENEYE_Name 1-(2-chloroethyl)-3-cyclohexyl-1-nitroso-urea

SMILES C(=O)(NC1CCCCC1)N(CCCl)N=O

Canonical_SMILES ClCCN(C(=O)NC1CCCCC1)N=O

InChI 1/C9H16ClN3O2/c10-6-7-13(12-15)9(14)11-8-4-2-1-3-5-8/h8H,1-7H2,(H,11,14)/f/h11H

InChI_3D 1S/C9H16ClN3O2/c10-6-7-13(12-15)9(14)11-8-4-2-1-3-5-8/h8H,1-7H2,(H,11,14)

AuxInfo 1/1/N:2,3,4,5,6,9,8,7,1,15,11,10,12,13,14/E:(2,3)(4,5)/F:m/E:m/rA:31nCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;;s8;;s1s7;s1s8s10;d1;d10;s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s11;/rC:-.7873,4.2891,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.0915,5.9943,0;-.7513,6.9346,0;-2.4161,4.8783,0;-1.1275,3.3488,0;-1.4316,5.0539,0;.1971,4.4647,0;-3.0604,5.6431,0;-.4111,7.875,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-1.5616,6.1644,0;-.6213,5.8242,0;-1.2215,7.1047,0;-.2811,6.7645,0;-1.6197,3.261,0;

Duplicates DB01206

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01206.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01206.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01206.sdf

Formula	C₉H₁₆ClN₃O₂
MW	233.7
InChIKey	GQYIWUVLTXOXAJ-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	5
Unbranched_Chain	3
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	2.34
logP	2.6418
PSA	61.77
MR	59.0837
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.13354
PM7_Total_Energy_ev	-2736.66167
PM7_Electronic_Energy_ev	-16629.45433
PM7_Dipole_Debye	4.18741
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.865
PM7_LUMO_Energy_ev	-1.355
PM7_COSMO_Area_square_ang	259.87
PM7_COSMO_Volue_cubic_ang	280.24
PM7_Electron_Affinity_ev	1.355
PM7_Ionization_Energy_ev	9.865
PM7_Energy_Gap_ev	8.51
PM7_Global_Hardness_ev	4.255
PM7_Global_Softness_ev	0.23501762632197415
PM7_Chemical_Potential_ev	-5.61
PM7_Electronigativity_ev	5.61
PM7_Back_Donation_Energy_ev	-1.06375
PM7_Electrophilicity_ev	3.6982491186839015
OPENEYE_Name	1-(2-chloroethyl)-3-cyclohexyl-1-nitroso-urea
SMILES	C(=O)(NC1CCCCC1)N(CCCl)N=O
Canonical_SMILES	ClCCN(C(=O)NC1CCCCC1)N=O
InChI	1/C9H16ClN3O2/c10-6-7-13(12-15)9(14)11-8-4-2-1-3-5-8/h8H,1-7H2,(H,11,14)/f/h11H
InChI_3D	1S/C9H16ClN3O2/c10-6-7-13(12-15)9(14)11-8-4-2-1-3-5-8/h8H,1-7H2,(H,11,14)
AuxInfo	1/1/N:2,3,4,5,6,9,8,7,1,15,11,10,12,13,14/E:(2,3)(4,5)/F:m/E:m/rA:31nCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;;s8;;s1s7;s1s8s10;d1;d10;s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s11;/rC:-.7873,4.2891,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.0915,5.9943,0;-.7513,6.9346,0;-2.4161,4.8783,0;-1.1275,3.3488,0;-1.4316,5.0539,0;.1971,4.4647,0;-3.0604,5.6431,0;-.4111,7.875,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-1.5616,6.1644,0;-.6213,5.8242,0;-1.2215,7.1047,0;-.2811,6.7645,0;-1.6197,3.261,0;
Duplicates	DB01206
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01206.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01206.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01206.sdf