CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112377_t0 (13565)

Formula C₁₂H₁₂N₄O₂

MW 244.25

InChIKey CVOWNXLYIOLUSR-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.05

logP 2.527

PSA 87.47

MR 67.8732

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.70833

PM7_Total_Energy_ev -2967.94178

PM7_Electronic_Energy_ev -18084.62297

PM7_Dipole_Debye 8.76167

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.298

PM7_LUMO_Energy_ev -1.017

PM7_COSMO_Area_square_ang 271.31

PM7_COSMO_Volue_cubic_ang 280.9

PM7_Electron_Affinity_ev 1.017

PM7_Ionization_Energy_ev 9.298

PM7_Energy_Gap_ev 8.281

PM7_Global_Hardness_ev 4.1405

PM7_Global_Softness_ev 0.24151672503320856

PM7_Chemical_Potential_ev -5.1575

PM7_Electronigativity_ev 5.1575

PM7_Back_Donation_Energy_ev -1.035125

PM7_Electrophilicity_ev 3.212149046008936

OPENEYE_Name 5-nitro-~{N}-[2-(2-pyridyl)ethyl]pyridin-2-amine

SMILES c1ccnc(c1)CCNc2ccc(cn2)[N+](=O)[O-]

Canonical_SMILES O[N](=O)c1ccc(nc1)NCCc1ccccn1

InChI 1/C12H12N4O2/c17-16(18)11-4-5-12(15-9-11)14-8-6-10-3-1-2-7-13-10/h1-5,7,9H,6,8H2,(H,14,15)/f/h14H

InChI_3D 1S/C12H13N4O2/c17-16(18)11-4-5-12(15-9-11)14-8-6-10-3-1-2-7-13-10/h1-5,7,9H,6,8H2,(H,14,15)(H,17,18)

AuxInfo 1/1/N:1,2,4,3,5,11,6,12,7,9,8,10,13,15,14,16,17,18/E:(17,18)/F:m/E:m/CRV:16.5/rA:30nCCCCCCCCCCCCNNNN+O-OHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;s3d7;d4;s5;s9;s11;d6s9;s7d10;s10s12;s8;s16;d16;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s12;s15;/rC:;-.8675,.4975,0;5.1932,.9847,0;.8675,.4975,0;4.3286,1.4873,0;-.8675,1.5027,0;6.0695,2.4822,0;6.0636,1.4771,0;.8675,1.5027,0;4.3345,2.4925,0;1.735,2.0001,0;2.6025,2.4976,0;0,2.0104,0;5.205,2.995,0;3.47,2.995,0;6.9259,.9707,0;7.7956,1.4643,0;6.9186,-.0293,0;0,-.5,0;-1.3001,.2469,0;5.1902,.4847,0;1.3001,.2469,0;3.8945,1.2392,0;-1.3012,1.7514,0;6.5047,2.7284,0;1.4863,2.4339,0;1.9837,1.5664,0;2.3538,2.9313,0;2.8512,2.0638,0;3.4715,3.495,0;

Duplicates CHEMBL112377_t0;CHEMBL112377_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112377_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112377_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112377_t0.sdf

Formula	C₁₂H₁₂N₄O₂
MW	244.25
InChIKey	CVOWNXLYIOLUSR-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.05
logP	2.527
PSA	87.47
MR	67.8732
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.70833
PM7_Total_Energy_ev	-2967.94178
PM7_Electronic_Energy_ev	-18084.62297
PM7_Dipole_Debye	8.76167
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.298
PM7_LUMO_Energy_ev	-1.017
PM7_COSMO_Area_square_ang	271.31
PM7_COSMO_Volue_cubic_ang	280.9
PM7_Electron_Affinity_ev	1.017
PM7_Ionization_Energy_ev	9.298
PM7_Energy_Gap_ev	8.281
PM7_Global_Hardness_ev	4.1405
PM7_Global_Softness_ev	0.24151672503320856
PM7_Chemical_Potential_ev	-5.1575
PM7_Electronigativity_ev	5.1575
PM7_Back_Donation_Energy_ev	-1.035125
PM7_Electrophilicity_ev	3.212149046008936
OPENEYE_Name	5-nitro-~{N}-[2-(2-pyridyl)ethyl]pyridin-2-amine
SMILES	c1ccnc(c1)CCNc2ccc(cn2)[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1ccc(nc1)NCCc1ccccn1
InChI	1/C12H12N4O2/c17-16(18)11-4-5-12(15-9-11)14-8-6-10-3-1-2-7-13-10/h1-5,7,9H,6,8H2,(H,14,15)/f/h14H
InChI_3D	1S/C12H13N4O2/c17-16(18)11-4-5-12(15-9-11)14-8-6-10-3-1-2-7-13-10/h1-5,7,9H,6,8H2,(H,14,15)(H,17,18)
AuxInfo	1/1/N:1,2,4,3,5,11,6,12,7,9,8,10,13,15,14,16,17,18/E:(17,18)/F:m/E:m/CRV:16.5/rA:30nCCCCCCCCCCCCNNNN+O-OHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;s3d7;d4;s5;s9;s11;d6s9;s7d10;s10s12;s8;s16;d16;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s12;s15;/rC:;-.8675,.4975,0;5.1932,.9847,0;.8675,.4975,0;4.3286,1.4873,0;-.8675,1.5027,0;6.0695,2.4822,0;6.0636,1.4771,0;.8675,1.5027,0;4.3345,2.4925,0;1.735,2.0001,0;2.6025,2.4976,0;0,2.0104,0;5.205,2.995,0;3.47,2.995,0;6.9259,.9707,0;7.7956,1.4643,0;6.9186,-.0293,0;0,-.5,0;-1.3001,.2469,0;5.1902,.4847,0;1.3001,.2469,0;3.8945,1.2392,0;-1.3012,1.7514,0;6.5047,2.7284,0;1.4863,2.4339,0;1.9837,1.5664,0;2.3538,2.9313,0;2.8512,2.0638,0;3.4715,3.495,0;
Duplicates	CHEMBL112377_t0;CHEMBL112377_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112377_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112377_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112377_t0.sdf