CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107771_t0 (8312)

Formula C₁₀H₁₁Cl₂N₃O₄

MW 308.12

InChIKey JEJLDVZFDFEZJZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.32

logP 3.6162

PSA 102.56

MR 74.338

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.98539

PM7_Total_Energy_ev -3643.87304

PM7_Electronic_Energy_ev -22997.79101

PM7_Dipole_Debye 3.84894

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.02

PM7_LUMO_Energy_ev -2.161

PM7_COSMO_Area_square_ang 290.85

PM7_COSMO_Volue_cubic_ang 330.89

PM7_Electron_Affinity_ev 2.161

PM7_Ionization_Energy_ev 10.02

PM7_Energy_Gap_ev 7.859

PM7_Global_Hardness_ev 3.9295

PM7_Global_Softness_ev 0.2544853034737244

PM7_Chemical_Potential_ev -6.0905

PM7_Electronigativity_ev 6.0905

PM7_Back_Donation_Energy_ev -0.982375

PM7_Electrophilicity_ev 4.719963131441659

OPENEYE_Name ~{N},~{N}-bis(2-chloroethyl)-2,4-dinitro-aniline

SMILES c1cc(cc(c1N(CCCl)CCCl)[N+](=O)[O-])[N+](=O)[O-]

Canonical_SMILES ClCCN(c1ccc(cc1[N](=O)O)[N](=O)O)CCCl

InChI 1/C10H11Cl2N3O4/c11-3-5-13(6-4-12)9-2-1-8(14(16)17)7-10(9)15(18)19/h1-2,7H,3-6H2

InChI_3D 1S/C10H13Cl2N3O4/c11-3-5-13(6-4-12)9-2-1-8(14(16)17)7-10(9)15(18)19/h1-2,7H,3-6H2,(H,16,17)(H,18,19)

AuxInfo 1/0/N:2,1,9,10,7,8,3,5,4,6,18,19,11,12,13,14,16,15,17/E:(3,4)(5,6)(11,12)(16,17)(18,19)/CRV:14.5,15.5/rA:30nCCCCCCCCCCNN+N+O-O-OOClClHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;s7;s8;s4s7s8;s5;s6;s12;s13;d12;d13;s9;s10;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-3.2502,1.8707,0;-2.3886,3.3732,0;-4.1147,1.3681,0;-2.3915,4.3732,0;-2.3856,2.3732,0;1.7328,-.0038,0;0,3.0104,0;2.5995,.495,0;-.866,3.5104,0;1.7313,-1.0038,0;.866,3.5104,0;-4.9793,.8656,0;-2.3945,5.3732,0;-1.3001,.2469,0;0,-.5,0;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;

Duplicates CHEMBL107771_t0;CHEMBL107771_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107771_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107771_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107771_t0.sdf

Formula	C₁₀H₁₁Cl₂N₃O₄
MW	308.12
InChIKey	JEJLDVZFDFEZJZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.32
logP	3.6162
PSA	102.56
MR	74.338
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.98539
PM7_Total_Energy_ev	-3643.87304
PM7_Electronic_Energy_ev	-22997.79101
PM7_Dipole_Debye	3.84894
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.02
PM7_LUMO_Energy_ev	-2.161
PM7_COSMO_Area_square_ang	290.85
PM7_COSMO_Volue_cubic_ang	330.89
PM7_Electron_Affinity_ev	2.161
PM7_Ionization_Energy_ev	10.02
PM7_Energy_Gap_ev	7.859
PM7_Global_Hardness_ev	3.9295
PM7_Global_Softness_ev	0.2544853034737244
PM7_Chemical_Potential_ev	-6.0905
PM7_Electronigativity_ev	6.0905
PM7_Back_Donation_Energy_ev	-0.982375
PM7_Electrophilicity_ev	4.719963131441659
OPENEYE_Name	~{N},~{N}-bis(2-chloroethyl)-2,4-dinitro-aniline
SMILES	c1cc(cc(c1N(CCCl)CCCl)[N+](=O)[O-])[N+](=O)[O-]
Canonical_SMILES	ClCCN(c1ccc(cc1[N](=O)O)[N](=O)O)CCCl
InChI	1/C10H11Cl2N3O4/c11-3-5-13(6-4-12)9-2-1-8(14(16)17)7-10(9)15(18)19/h1-2,7H,3-6H2
InChI_3D	1S/C10H13Cl2N3O4/c11-3-5-13(6-4-12)9-2-1-8(14(16)17)7-10(9)15(18)19/h1-2,7H,3-6H2,(H,16,17)(H,18,19)
AuxInfo	1/0/N:2,1,9,10,7,8,3,5,4,6,18,19,11,12,13,14,16,15,17/E:(3,4)(5,6)(11,12)(16,17)(18,19)/CRV:14.5,15.5/rA:30nCCCCCCCCCCNN+N+O-O-OOClClHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;s7;s8;s4s7s8;s5;s6;s12;s13;d12;d13;s9;s10;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-3.2502,1.8707,0;-2.3886,3.3732,0;-4.1147,1.3681,0;-2.3915,4.3732,0;-2.3856,2.3732,0;1.7328,-.0038,0;0,3.0104,0;2.5995,.495,0;-.866,3.5104,0;1.7313,-1.0038,0;.866,3.5104,0;-4.9793,.8656,0;-2.3945,5.3732,0;-1.3001,.2469,0;0,-.5,0;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;
Duplicates	CHEMBL107771_t0;CHEMBL107771_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107771_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107771_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107771_t0.sdf