CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12314_s0_p0_t1 (10071)

Formula C₁₁H₁₇Cl₂N₅

MW 290.2

InChIKey ISZNZKHCRKXXAU-JQKYLRIQNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 35

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.44

logP 4.3451

PSA 111.77

MR 79.7059

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 408.10002

PM7_Total_Energy_ev -3028.58661

PM7_Electronic_Energy_ev -20015.90929

PM7_Dipole_Debye 22.3167

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.02

PM7_LUMO_Energy_ev -8.893

PM7_COSMO_Area_square_ang 308.77

PM7_COSMO_Volue_cubic_ang 329.67

PM7_Electron_Affinity_ev 8.893

PM7_Ionization_Energy_ev 15.02

PM7_Energy_Gap_ev 6.127

PM7_Global_Hardness_ev 3.0635

PM7_Global_Softness_ev 0.3264240248082259

PM7_Chemical_Potential_ev -11.9565

PM7_Electronigativity_ev 11.9565

PM7_Back_Donation_Energy_ev -0.765875

PM7_Electrophilicity_ev 23.33244528317284

OPENEYE_Name (~{E})-[amino-[amino-(3,4-dichloroanilino)methylene]ammonio-methylene]-isopropyl-ammonium

SMILES c1cc(c(cc1NC(=[NH+]C(=[NH+]C(C)C)N)N)Cl)Cl

Canonical_SMILES N/C(=[NH]C(=[NH]C(C)C)N)/Nc1ccc(c(c1)Cl)Cl

InChI 1/C11H15Cl2N5/c1-6(2)16-10(14)18-11(15)17-7-3-4-8(12)9(13)5-7/h3-6H,1-2H3,(H5,14,15,16,17,18)/p+2/fC11H17Cl2N5/h16-18H,14-15H2/q+2

InChI_3D 1S/C11H17Cl2N5/c1-6(2)16-10(14)18-11(15)17-7-3-4-8(12)9(13)5-7/h3-6,16-18H,14-15H2,1-2H3/b16-10+,18-11+

AuxInfo 1/1/N:9,10,1,2,3,11,4,5,6,8,7,17,18,13,12,16,14,15/E:(1,2)/F:m/E:m/rA:35nCCCCCCCCCCCNNNN+N+ClClHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;s9s10;s7;s8;s4s7;w7s8;w8s11;s5;s6;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s12;s12;s13;s13;s14;s15;s16;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.2485,.119,0;4.1124,-1.3822,0;4.9748,-3.8835,0;5.9762,-2.8849,0;4.9762,-2.8835,0;3.25,1.119,0;3.2456,-1.881,0;2.3818,-.3797,0;4.1138,-.3822,0;4.9777,-1.8835,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;4.4748,-3.8827,0;5.4748,-3.8842,0;4.974,-4.3835,0;5.9755,-3.3849,0;5.9769,-2.3849,0;6.4762,-2.8856,0;4.4762,-2.8827,0;3.6833,1.3684,0;2.8173,1.3697,0;3.2449,-2.381,0;2.813,-1.6303,0;2.381,-.8797,0;4.5472,-.1328,0;5.411,-1.6341,0;

Duplicates DB12314_s0_p0_t1;DB12314_s0_p7_t0;DB12314_s0_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12314_s0_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12314_s0_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12314_s0_p0_t1.sdf

Formula	C₁₁H₁₇Cl₂N₅
MW	290.2
InChIKey	ISZNZKHCRKXXAU-JQKYLRIQNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	35
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.44
logP	4.3451
PSA	111.77
MR	79.7059
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	408.10002
PM7_Total_Energy_ev	-3028.58661
PM7_Electronic_Energy_ev	-20015.90929
PM7_Dipole_Debye	22.3167
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.02
PM7_LUMO_Energy_ev	-8.893
PM7_COSMO_Area_square_ang	308.77
PM7_COSMO_Volue_cubic_ang	329.67
PM7_Electron_Affinity_ev	8.893
PM7_Ionization_Energy_ev	15.02
PM7_Energy_Gap_ev	6.127
PM7_Global_Hardness_ev	3.0635
PM7_Global_Softness_ev	0.3264240248082259
PM7_Chemical_Potential_ev	-11.9565
PM7_Electronigativity_ev	11.9565
PM7_Back_Donation_Energy_ev	-0.765875
PM7_Electrophilicity_ev	23.33244528317284
OPENEYE_Name	(~{E})-[amino-[amino-(3,4-dichloroanilino)methylene]ammonio-methylene]-isopropyl-ammonium
SMILES	c1cc(c(cc1NC(=[NH+]C(=[NH+]C(C)C)N)N)Cl)Cl
Canonical_SMILES	N/C(=[NH]C(=[NH]C(C)C)N)/Nc1ccc(c(c1)Cl)Cl
InChI	1/C11H15Cl2N5/c1-6(2)16-10(14)18-11(15)17-7-3-4-8(12)9(13)5-7/h3-6H,1-2H3,(H5,14,15,16,17,18)/p+2/fC11H17Cl2N5/h16-18H,14-15H2/q+2
InChI_3D	1S/C11H17Cl2N5/c1-6(2)16-10(14)18-11(15)17-7-3-4-8(12)9(13)5-7/h3-6,16-18H,14-15H2,1-2H3/b16-10+,18-11+
AuxInfo	1/1/N:9,10,1,2,3,11,4,5,6,8,7,17,18,13,12,16,14,15/E:(1,2)/F:m/E:m/rA:35nCCCCCCCCCCCNNNN+N+ClClHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;s9s10;s7;s8;s4s7;w7s8;w8s11;s5;s6;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s12;s12;s13;s13;s14;s15;s16;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.2485,.119,0;4.1124,-1.3822,0;4.9748,-3.8835,0;5.9762,-2.8849,0;4.9762,-2.8835,0;3.25,1.119,0;3.2456,-1.881,0;2.3818,-.3797,0;4.1138,-.3822,0;4.9777,-1.8835,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;4.4748,-3.8827,0;5.4748,-3.8842,0;4.974,-4.3835,0;5.9755,-3.3849,0;5.9769,-2.3849,0;6.4762,-2.8856,0;4.4762,-2.8827,0;3.6833,1.3684,0;2.8173,1.3697,0;3.2449,-2.381,0;2.813,-1.6303,0;2.381,-.8797,0;4.5472,-.1328,0;5.411,-1.6341,0;
Duplicates	DB12314_s0_p0_t1;DB12314_s0_p7_t0;DB12314_s0_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12314_s0_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12314_s0_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12314_s0_p0_t1.sdf