CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112391_t0 (13582)

Formula C₁₁H₁₃N₅O₂S

MW 279.32

InChIKey NSNPZQJPBLFXAV-BAINRFMONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.86

logP 2.5458

PSA 128.56

MR 74.6219

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.66

PM7_Total_Energy_ev -3221.30865

PM7_Electronic_Energy_ev -19950.62036

PM7_Dipole_Debye 10.38146

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.031

PM7_LUMO_Energy_ev -1.066

PM7_COSMO_Area_square_ang 297.8

PM7_COSMO_Volue_cubic_ang 311.61

PM7_Electron_Affinity_ev 1.066

PM7_Ionization_Energy_ev 9.031

PM7_Energy_Gap_ev 7.965

PM7_Global_Hardness_ev 3.9825

PM7_Global_Softness_ev 0.25109855618330196

PM7_Chemical_Potential_ev -5.0485

PM7_Electronigativity_ev 5.0485

PM7_Back_Donation_Energy_ev -0.995625

PM7_Electrophilicity_ev 3.199918675455116

OPENEYE_Name ~{N}-[2-(1~{H}-imidazol-4-ylmethylsulfanyl)ethyl]-5-nitro-pyridin-2-amine

SMILES c1cc(ncc1[N+](=O)[O-])NCCSCc2c[nH]cn2

Canonical_SMILES O[N](=O)c1ccc(nc1)NCCSCc1c[nH]cn1

InChI 1/C11H13N5O2S/c17-16(18)10-1-2-11(14-6-10)13-3-4-19-7-9-5-12-8-15-9/h1-2,5-6,8H,3-4,7H2,(H,12,15)(H,13,14)/f/h12-13H

InChI_3D 1S/C11H14N5O2S/c17-16(18)10-1-2-11(14-6-10)13-3-4-19-7-9-5-12-8-15-9/h1-2,5-6,8H,3-4,7H2,(H,12,15)(H,13,14)(H,17,18)

AuxInfo 1/1/N:1,2,10,11,4,3,9,5,7,6,8,14,15,12,13,16,17,18,19/E:(17,18)/F:m/E:m/CRV:16.5/rA:32nCCCCCCCCCCCNNNNN+O-OSHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4;s2;s7;;s10;s3d8;d5s7;s4s5;s8s10;s6;s16;d16;s9s11;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s14;s15;/rC:;-.8675,.4975,0;.8675,1.5027,0;-6.1606,-1.5073,0;-7.643,-.8549,0;.8675,.4975,0;-6.0577,-.5126,0;-.8675,1.5027,0;-5.1932,-.0101,0;-2.5995,1.4976,0;-3.4641,.995,0;0,2.0104,0;-6.9743,-.1092,0;-7.1374,-1.7228,0;-1.735,2.0001,0;1.7328,-.0038,0;2.5995,.495,0;1.7313,-1.0038,0;-4.3286,.4925,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-5.7875,-1.8402,0;-8.1404,-.8041,0;-5.4445,.4222,0;-4.9419,-.4423,0;-2.8508,1.9299,0;-2.3483,1.0653,0;-3.2128,.5628,0;-3.7154,1.4273,0;-7.3381,-2.1808,0;-1.7365,2.5001,0;

Duplicates CHEMBL112391_t0;CHEMBL112391_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112391_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112391_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112391_t0.sdf

Formula	C₁₁H₁₃N₅O₂S
MW	279.32
InChIKey	NSNPZQJPBLFXAV-BAINRFMONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.86
logP	2.5458
PSA	128.56
MR	74.6219
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.66
PM7_Total_Energy_ev	-3221.30865
PM7_Electronic_Energy_ev	-19950.62036
PM7_Dipole_Debye	10.38146
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.031
PM7_LUMO_Energy_ev	-1.066
PM7_COSMO_Area_square_ang	297.8
PM7_COSMO_Volue_cubic_ang	311.61
PM7_Electron_Affinity_ev	1.066
PM7_Ionization_Energy_ev	9.031
PM7_Energy_Gap_ev	7.965
PM7_Global_Hardness_ev	3.9825
PM7_Global_Softness_ev	0.25109855618330196
PM7_Chemical_Potential_ev	-5.0485
PM7_Electronigativity_ev	5.0485
PM7_Back_Donation_Energy_ev	-0.995625
PM7_Electrophilicity_ev	3.199918675455116
OPENEYE_Name	~{N}-[2-(1~{H}-imidazol-4-ylmethylsulfanyl)ethyl]-5-nitro-pyridin-2-amine
SMILES	c1cc(ncc1[N+](=O)[O-])NCCSCc2c[nH]cn2
Canonical_SMILES	O[N](=O)c1ccc(nc1)NCCSCc1c[nH]cn1
InChI	1/C11H13N5O2S/c17-16(18)10-1-2-11(14-6-10)13-3-4-19-7-9-5-12-8-15-9/h1-2,5-6,8H,3-4,7H2,(H,12,15)(H,13,14)/f/h12-13H
InChI_3D	1S/C11H14N5O2S/c17-16(18)10-1-2-11(14-6-10)13-3-4-19-7-9-5-12-8-15-9/h1-2,5-6,8H,3-4,7H2,(H,12,15)(H,13,14)(H,17,18)
AuxInfo	1/1/N:1,2,10,11,4,3,9,5,7,6,8,14,15,12,13,16,17,18,19/E:(17,18)/F:m/E:m/CRV:16.5/rA:32nCCCCCCCCCCCNNNNN+O-OSHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4;s2;s7;;s10;s3d8;d5s7;s4s5;s8s10;s6;s16;d16;s9s11;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s14;s15;/rC:;-.8675,.4975,0;.8675,1.5027,0;-6.1606,-1.5073,0;-7.643,-.8549,0;.8675,.4975,0;-6.0577,-.5126,0;-.8675,1.5027,0;-5.1932,-.0101,0;-2.5995,1.4976,0;-3.4641,.995,0;0,2.0104,0;-6.9743,-.1092,0;-7.1374,-1.7228,0;-1.735,2.0001,0;1.7328,-.0038,0;2.5995,.495,0;1.7313,-1.0038,0;-4.3286,.4925,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-5.7875,-1.8402,0;-8.1404,-.8041,0;-5.4445,.4222,0;-4.9419,-.4423,0;-2.8508,1.9299,0;-2.3483,1.0653,0;-3.2128,.5628,0;-3.7154,1.4273,0;-7.3381,-2.1808,0;-1.7365,2.5001,0;
Duplicates	CHEMBL112391_t0;CHEMBL112391_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112391_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112391_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112391_t0.sdf