CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13069 (10831)

Formula C₉H₁₃ClN₆O₂

MW 272.69

InChIKey VFEDRRNHLBGPNN-VMIOWZCSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.03

logP 1.7711

PSA 113.57

MR 66.6101

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.333

PM7_Total_Energy_ev -3254.10675

PM7_Electronic_Energy_ev -20445.271

PM7_Dipole_Debye 5.36213

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.877

PM7_LUMO_Energy_ev -1.393

PM7_COSMO_Area_square_ang 285.72

PM7_COSMO_Volue_cubic_ang 305.02

PM7_Electron_Affinity_ev 1.393

PM7_Ionization_Energy_ev 9.877

PM7_Energy_Gap_ev 8.484

PM7_Global_Hardness_ev 4.242

PM7_Global_Softness_ev 0.23573785950023574

PM7_Chemical_Potential_ev -5.635

PM7_Electronigativity_ev 5.635

PM7_Back_Donation_Energy_ev -1.0605

PM7_Electrophilicity_ev 3.7427186468646862

OPENEYE_Name 3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-1-(2-chloroethyl)-1-nitroso-urea

SMILES c1c(c(nc(n1)C)N)CNC(=O)N(CCCl)N=O

Canonical_SMILES ClCCN(C(=O)NCc1cnc(nc1N)C)N=O

InChI 1/C9H13ClN6O2/c1-6-12-4-7(8(11)14-6)5-13-9(17)16(15-18)3-2-10/h4H,2-3,5H2,1H3,(H,13,17)(H2,11,12,14)/f/h13H,11H2

InChI_3D 1S/C9H13ClN6O2/c1-6-12-4-7(8(11)14-6)5-13-9(17)16(15-18)3-2-10/h4H,2-3,5H2,1H3,(H,13,17)(H2,11,12,14)

AuxInfo 1/1/N:6,9,8,1,7,4,2,3,5,18,13,10,14,11,12,15,16,17/F:m/rA:31nCCCCCCCCCNNNNNNOOClHHHHHHHHHHHHH/rB:d1;s2;;;s4;s2;;s8;s1d4;d3s4;;s3;s5s7;s5s8s12;d5;d12;s9;s1;s6;s6;s6;s7;s7;s8;s8;s9;s9;s13;s13;s14;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-1.7293,-2.0024,0;2.6023,1.5026,0;-.8653,-.5012,0;-3.4613,-2.0048,0;-4.328,-1.506,0;.8674,1.5126,0;1.7348,0,0;-2.5932,-3.5036,0;.8674,-1.4976,0;-1.7307,-1.0024,0;-2.5946,-2.5036,0;-.8626,-2.5012,0;-3.4586,-4.0048,0;-5.1948,-1.0072,0;-.4337,1.2538,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;-.6147,-.9339,0;-1.1159,-.0685,0;-3.7107,-2.4381,0;-3.2119,-1.5714,0;-4.5774,-1.9393,0;-4.0786,-1.0726,0;1.3004,-1.7476,0;.4344,-1.7476,0;-2.164,-.753,0;

Duplicates DB13069

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13069.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13069.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13069.sdf

Formula	C₉H₁₃ClN₆O₂
MW	272.69
InChIKey	VFEDRRNHLBGPNN-VMIOWZCSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.03
logP	1.7711
PSA	113.57
MR	66.6101
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.333
PM7_Total_Energy_ev	-3254.10675
PM7_Electronic_Energy_ev	-20445.271
PM7_Dipole_Debye	5.36213
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.877
PM7_LUMO_Energy_ev	-1.393
PM7_COSMO_Area_square_ang	285.72
PM7_COSMO_Volue_cubic_ang	305.02
PM7_Electron_Affinity_ev	1.393
PM7_Ionization_Energy_ev	9.877
PM7_Energy_Gap_ev	8.484
PM7_Global_Hardness_ev	4.242
PM7_Global_Softness_ev	0.23573785950023574
PM7_Chemical_Potential_ev	-5.635
PM7_Electronigativity_ev	5.635
PM7_Back_Donation_Energy_ev	-1.0605
PM7_Electrophilicity_ev	3.7427186468646862
OPENEYE_Name	3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-1-(2-chloroethyl)-1-nitroso-urea
SMILES	c1c(c(nc(n1)C)N)CNC(=O)N(CCCl)N=O
Canonical_SMILES	ClCCN(C(=O)NCc1cnc(nc1N)C)N=O
InChI	1/C9H13ClN6O2/c1-6-12-4-7(8(11)14-6)5-13-9(17)16(15-18)3-2-10/h4H,2-3,5H2,1H3,(H,13,17)(H2,11,12,14)/f/h13H,11H2
InChI_3D	1S/C9H13ClN6O2/c1-6-12-4-7(8(11)14-6)5-13-9(17)16(15-18)3-2-10/h4H,2-3,5H2,1H3,(H,13,17)(H2,11,12,14)
AuxInfo	1/1/N:6,9,8,1,7,4,2,3,5,18,13,10,14,11,12,15,16,17/F:m/rA:31nCCCCCCCCCNNNNNNOOClHHHHHHHHHHHHH/rB:d1;s2;;;s4;s2;;s8;s1d4;d3s4;;s3;s5s7;s5s8s12;d5;d12;s9;s1;s6;s6;s6;s7;s7;s8;s8;s9;s9;s13;s13;s14;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-1.7293,-2.0024,0;2.6023,1.5026,0;-.8653,-.5012,0;-3.4613,-2.0048,0;-4.328,-1.506,0;.8674,1.5126,0;1.7348,0,0;-2.5932,-3.5036,0;.8674,-1.4976,0;-1.7307,-1.0024,0;-2.5946,-2.5036,0;-.8626,-2.5012,0;-3.4586,-4.0048,0;-5.1948,-1.0072,0;-.4337,1.2538,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;-.6147,-.9339,0;-1.1159,-.0685,0;-3.7107,-2.4381,0;-3.2119,-1.5714,0;-4.5774,-1.9393,0;-4.0786,-1.0726,0;1.3004,-1.7476,0;.4344,-1.7476,0;-2.164,-.753,0;
Duplicates	DB13069
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13069.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13069.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13069.sdf