CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00791 (891)

Formula C₈H₁₁Cl₂N₃O₂

MW 252.1

InChIKey IDPUKCWIGUEADI-WYCIUFAENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.04

logP 0.3472

PSA 68.96

MR 61.0964

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.40943

PM7_Total_Energy_ev -2814.48316

PM7_Electronic_Energy_ev -16404.3984

PM7_Dipole_Debye 6.14088

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.532

PM7_LUMO_Energy_ev -0.57

PM7_COSMO_Area_square_ang 245.86

PM7_COSMO_Volue_cubic_ang 269.24

PM7_Electron_Affinity_ev 0.57

PM7_Ionization_Energy_ev 8.532

PM7_Energy_Gap_ev 7.962

PM7_Global_Hardness_ev 3.981

PM7_Global_Softness_ev 0.25119316754584275

PM7_Chemical_Potential_ev -4.551

PM7_Electronigativity_ev 4.551

PM7_Back_Donation_Energy_ev -0.99525

PM7_Electrophilicity_ev 2.601306330067822

OPENEYE_Name 5-[bis(2-chloroethyl)amino]-1~{H}-pyrimidine-2,4-dione

SMILES c1c(c(=O)[nH]c(=O)[nH]1)N(CCCl)CCCl

Canonical_SMILES ClCCN(c1c[nH]c(=O)[nH]c1=O)CCCl

InChI 1/C8H11Cl2N3O2/c9-1-3-13(4-2-10)6-5-11-8(15)12-7(6)14/h5H,1-4H2,(H2,11,12,14,15)/f/h11-12H

InChI_3D 1S/C8H11Cl2N3O2/c9-1-3-13(4-2-10)6-5-11-8(15)12-7(6)14/h5H,1-4H2,(H2,11,12,14,15)

AuxInfo 1/1/N:7,8,5,6,1,2,3,4,14,15,9,10,11,12,13/E:(1,2)(3,4)(9,10)/F:m/E:m/rA:26nCCCCCCCCNNNOOClClHHHHHHHHHHH/rB:d1;s2;;;;s5;s6;s1s4;s3s4;s2s5s6;d3;d4;s7;s8;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-.864,-1.5012,0;-1.732,-.0024,0;-.8626,-2.5012,0;-2.5988,.4964,0;.8674,1.5126,0;1.7348,0,0;-.8653,-.5012,0;.8674,-1.4976,0;2.6023,1.5026,0;-.8612,-3.5012,0;-3.4655,.9952,0;-.4337,1.2538,0;-1.364,-1.5019,0;-.364,-1.5005,0;-1.4826,.431,0;-1.9815,-.4358,0;-.3626,-2.5005,0;-1.3626,-2.5019,0;-2.3494,.9298,0;-2.8482,.063,0;.8674,2.0126,0;2.1675,-.2506,0;

Duplicates DB00791

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00791.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00791.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00791.sdf

Formula	C₈H₁₁Cl₂N₃O₂
MW	252.1
InChIKey	IDPUKCWIGUEADI-WYCIUFAENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.04
logP	0.3472
PSA	68.96
MR	61.0964
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.40943
PM7_Total_Energy_ev	-2814.48316
PM7_Electronic_Energy_ev	-16404.3984
PM7_Dipole_Debye	6.14088
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.532
PM7_LUMO_Energy_ev	-0.57
PM7_COSMO_Area_square_ang	245.86
PM7_COSMO_Volue_cubic_ang	269.24
PM7_Electron_Affinity_ev	0.57
PM7_Ionization_Energy_ev	8.532
PM7_Energy_Gap_ev	7.962
PM7_Global_Hardness_ev	3.981
PM7_Global_Softness_ev	0.25119316754584275
PM7_Chemical_Potential_ev	-4.551
PM7_Electronigativity_ev	4.551
PM7_Back_Donation_Energy_ev	-0.99525
PM7_Electrophilicity_ev	2.601306330067822
OPENEYE_Name	5-[bis(2-chloroethyl)amino]-1~{H}-pyrimidine-2,4-dione
SMILES	c1c(c(=O)[nH]c(=O)[nH]1)N(CCCl)CCCl
Canonical_SMILES	ClCCN(c1c[nH]c(=O)[nH]c1=O)CCCl
InChI	1/C8H11Cl2N3O2/c9-1-3-13(4-2-10)6-5-11-8(15)12-7(6)14/h5H,1-4H2,(H2,11,12,14,15)/f/h11-12H
InChI_3D	1S/C8H11Cl2N3O2/c9-1-3-13(4-2-10)6-5-11-8(15)12-7(6)14/h5H,1-4H2,(H2,11,12,14,15)
AuxInfo	1/1/N:7,8,5,6,1,2,3,4,14,15,9,10,11,12,13/E:(1,2)(3,4)(9,10)/F:m/E:m/rA:26nCCCCCCCCNNNOOClClHHHHHHHHHHH/rB:d1;s2;;;;s5;s6;s1s4;s3s4;s2s5s6;d3;d4;s7;s8;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-.864,-1.5012,0;-1.732,-.0024,0;-.8626,-2.5012,0;-2.5988,.4964,0;.8674,1.5126,0;1.7348,0,0;-.8653,-.5012,0;.8674,-1.4976,0;2.6023,1.5026,0;-.8612,-3.5012,0;-3.4655,.9952,0;-.4337,1.2538,0;-1.364,-1.5019,0;-.364,-1.5005,0;-1.4826,.431,0;-1.9815,-.4358,0;-.3626,-2.5005,0;-1.3626,-2.5019,0;-2.3494,.9298,0;-2.8482,.063,0;.8674,2.0126,0;2.1675,-.2506,0;
Duplicates	DB00791
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00791.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00791.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00791.sdf