CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03228_t0 (3499)

Formula C₁₁H₁₂Cl₂N₄O₅

MW 351.15

InChIKey DQMALWRRERBILB-YGPBECBDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.57

logP 3.4154

PSA 145.65

MR 82.4329

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.95924

PM7_Total_Energy_ev -4261.88114

PM7_Electronic_Energy_ev -29144.23307

PM7_Dipole_Debye 2.59971

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.987

PM7_LUMO_Energy_ev -2.327

PM7_COSMO_Area_square_ang 321.64

PM7_COSMO_Volue_cubic_ang 371.18

PM7_Electron_Affinity_ev 2.327

PM7_Ionization_Energy_ev 9.987

PM7_Energy_Gap_ev 7.66

PM7_Global_Hardness_ev 3.83

PM7_Global_Softness_ev 0.26109660574412535

PM7_Chemical_Potential_ev -6.157

PM7_Electronigativity_ev 6.157

PM7_Back_Donation_Energy_ev -0.9575

PM7_Electrophilicity_ev 4.948909791122715

OPENEYE_Name 5-[bis(2-chloroethyl)amino]-2,4-dinitro-benzamide

SMILES c1c(c(cc(c1N(CCCl)CCCl)[N+](=O)[O-])[N+](=O)[O-])C(=O)N

Canonical_SMILES ClCCN(c1cc(C(=O)N)c(cc1[N](=O)O)[N](=O)O)CCCl

InChI 1/C11H12Cl2N4O5/c12-1-3-15(4-2-13)9-5-7(11(14)18)8(16(19)20)6-10(9)17(21)22/h5-6H,1-4H2,(H2,14,18)/f/h14H2

InChI_3D 1S/C11H14Cl2N4O5/c12-1-3-15(4-2-13)9-5-7(11(14)18)8(16(19)20)6-10(9)17(21)22/h5-6H,1-4H2,(H2,14,18)(H,19,20)(H,21,22)

AuxInfo 1/1/N:10,11,8,9,1,2,3,5,4,6,7,21,22,12,13,14,15,18,16,19,17,20/E:(1,2)(3,4)(12,13)(19,20)(21,22)/F:m/E:m/CRV:16.5,17.5/rA:34nCCCCCCCCCCCNNN+N+O-O-OOOClClHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;;;s8;s9;s7;s4s8s9;s5;s6;s14;s15;d7;d14;d15;s10;s11;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;0,-1,0;-3.2502,1.8707,0;-2.3886,3.3732,0;-4.1147,1.3681,0;-2.3915,4.3732,0;-.866,-1.5,0;-2.3856,2.3732,0;1.7328,-.0038,0;0,3.0104,0;2.5995,.495,0;-.866,3.5104,0;.866,-1.5,0;1.7313,-1.0038,0;.866,3.5104,0;-4.9793,.8656,0;-2.3945,5.3732,0;-1.3001,.2469,0;1.3012,1.7514,0;-3.5014,2.3029,0;-2.9989,1.4384,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-4.366,1.8004,0;-3.8634,.9358,0;-1.8915,4.3747,0;-2.8915,4.3717,0;-.866,-2,0;-1.299,-1.25,0;

Duplicates DB03228_t0;DB03228_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03228_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03228_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03228_t0.sdf

Formula	C₁₁H₁₂Cl₂N₄O₅
MW	351.15
InChIKey	DQMALWRRERBILB-YGPBECBDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.57
logP	3.4154
PSA	145.65
MR	82.4329
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.95924
PM7_Total_Energy_ev	-4261.88114
PM7_Electronic_Energy_ev	-29144.23307
PM7_Dipole_Debye	2.59971
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.987
PM7_LUMO_Energy_ev	-2.327
PM7_COSMO_Area_square_ang	321.64
PM7_COSMO_Volue_cubic_ang	371.18
PM7_Electron_Affinity_ev	2.327
PM7_Ionization_Energy_ev	9.987
PM7_Energy_Gap_ev	7.66
PM7_Global_Hardness_ev	3.83
PM7_Global_Softness_ev	0.26109660574412535
PM7_Chemical_Potential_ev	-6.157
PM7_Electronigativity_ev	6.157
PM7_Back_Donation_Energy_ev	-0.9575
PM7_Electrophilicity_ev	4.948909791122715
OPENEYE_Name	5-[bis(2-chloroethyl)amino]-2,4-dinitro-benzamide
SMILES	c1c(c(cc(c1N(CCCl)CCCl)[N+](=O)[O-])[N+](=O)[O-])C(=O)N
Canonical_SMILES	ClCCN(c1cc(C(=O)N)c(cc1[N](=O)O)[N](=O)O)CCCl
InChI	1/C11H12Cl2N4O5/c12-1-3-15(4-2-13)9-5-7(11(14)18)8(16(19)20)6-10(9)17(21)22/h5-6H,1-4H2,(H2,14,18)/f/h14H2
InChI_3D	1S/C11H14Cl2N4O5/c12-1-3-15(4-2-13)9-5-7(11(14)18)8(16(19)20)6-10(9)17(21)22/h5-6H,1-4H2,(H2,14,18)(H,19,20)(H,21,22)
AuxInfo	1/1/N:10,11,8,9,1,2,3,5,4,6,7,21,22,12,13,14,15,18,16,19,17,20/E:(1,2)(3,4)(12,13)(19,20)(21,22)/F:m/E:m/CRV:16.5,17.5/rA:34nCCCCCCCCCCCNNN+N+O-O-OOOClClHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;;;s8;s9;s7;s4s8s9;s5;s6;s14;s15;d7;d14;d15;s10;s11;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;0,-1,0;-3.2502,1.8707,0;-2.3886,3.3732,0;-4.1147,1.3681,0;-2.3915,4.3732,0;-.866,-1.5,0;-2.3856,2.3732,0;1.7328,-.0038,0;0,3.0104,0;2.5995,.495,0;-.866,3.5104,0;.866,-1.5,0;1.7313,-1.0038,0;.866,3.5104,0;-4.9793,.8656,0;-2.3945,5.3732,0;-1.3001,.2469,0;1.3012,1.7514,0;-3.5014,2.3029,0;-2.9989,1.4384,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-4.366,1.8004,0;-3.8634,.9358,0;-1.8915,4.3747,0;-2.8915,4.3717,0;-.866,-2,0;-1.299,-1.25,0;
Duplicates	DB03228_t0;DB03228_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03228_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03228_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03228_t0.sdf