CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186879_t0 (2528760)

Formula C₁₅H₁₆N₄O₂

MW 284.32

InChIKey XHYLNXKQZCIXND-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.82

logP 3.6262

PSA 77.82

MR 84.6032

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.58311

PM7_Total_Energy_ev -3389.64555

PM7_Electronic_Energy_ev -23370.07066

PM7_Dipole_Debye 8.63843

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.495

PM7_LUMO_Energy_ev -1.294

PM7_COSMO_Area_square_ang 315.99

PM7_COSMO_Volue_cubic_ang 341.1

PM7_Electron_Affinity_ev 1.294

PM7_Ionization_Energy_ev 8.495

PM7_Energy_Gap_ev 7.201

PM7_Global_Hardness_ev 3.6005

PM7_Global_Softness_ev 0.2777392028884877

PM7_Chemical_Potential_ev -4.8945

PM7_Electronigativity_ev 4.8945

PM7_Back_Donation_Energy_ev -0.900125

PM7_Electrophilicity_ev 3.326778259963894

OPENEYE_Name ~{N}1,~{N}1-dimethyl-4-[(~{E})-2-nitrovinyl]-~{N}2-(2-pyridyl)benzene-1,2-diamine

SMILES c1ccnc(c1)Nc2cc(ccc2N(C)C)C=C[N+](=O)[O-]

Canonical_SMILES O[N](=O)/C=C/c1ccc(c(c1)Nc1ccccn1)N(C)C

InChI 1/C15H16N4O2/c1-18(2)14-7-6-12(8-10-19(20)21)11-13(14)17-15-5-3-4-9-16-15/h3-11H,1-2H3,(H,16,17)/f/h17H

InChI_3D 1S/C15H17N4O2/c1-18(2)14-7-6-12(8-10-19(20)21)11-13(14)17-15-5-3-4-9-16-15/h3-11H,1-2H3,(H,16,17)(H,20,21)/b10-8+

AuxInfo 1/1/N:14,15,1,2,5,3,4,12,7,13,6,8,10,9,11,16,17,18,19,20,21/E:(1,2)(20,21)/F:m/E:m/CRV:19.5/rA:37nCCCCCCCCCCCCCCCNNNN+O-OHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s3d6;s4;s6d9;d5;s8;w12;;;d7s11;s10s11;s9s14s15;s13;s19;d19;s1;s2;s3;s4;s5;s6;s7;s12;s13;s14;s14;s14;s15;s15;s15;s17;/rC:;-.8675,.4975,0;1.7439,5.0105,0;2.6099,4.5105,0;.8675,.4975,0;.8719,3.5104,0;-.8675,1.5027,0;.8749,4.5156,0;2.6069,3.5053,0;1.7379,3.0001,0;.8675,1.5027,0;.0111,5.0194,0;-.8571,4.5232,0;4.1225,1.6303,0;4.9885,3.1303,0;0,2.0104,0;1.735,2.0001,0;4.1225,2.6303,0;-1.7209,5.027,0;-2.5892,4.5308,0;-1.7165,6.027,0;0,-.5,0;-1.3001,.2469,0;1.7454,5.5105,0;3.0433,4.7598,0;1.3001,.2469,0;.4375,3.263,0;-1.3012,1.7514,0;.0133,5.5194,0;-.8593,4.0232,0;3.6225,1.6303,0;4.6225,1.6303,0;4.1225,1.1303,0;5.2385,2.6973,0;4.7385,3.5633,0;5.4215,3.3803,0;2.1673,1.7489,0;

Duplicates CHEMBL5186879_t0;CHEMBL5186879_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186879_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186879_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186879_t0.sdf

Formula	C₁₅H₁₆N₄O₂
MW	284.32
InChIKey	XHYLNXKQZCIXND-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.82
logP	3.6262
PSA	77.82
MR	84.6032
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.58311
PM7_Total_Energy_ev	-3389.64555
PM7_Electronic_Energy_ev	-23370.07066
PM7_Dipole_Debye	8.63843
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.495
PM7_LUMO_Energy_ev	-1.294
PM7_COSMO_Area_square_ang	315.99
PM7_COSMO_Volue_cubic_ang	341.1
PM7_Electron_Affinity_ev	1.294
PM7_Ionization_Energy_ev	8.495
PM7_Energy_Gap_ev	7.201
PM7_Global_Hardness_ev	3.6005
PM7_Global_Softness_ev	0.2777392028884877
PM7_Chemical_Potential_ev	-4.8945
PM7_Electronigativity_ev	4.8945
PM7_Back_Donation_Energy_ev	-0.900125
PM7_Electrophilicity_ev	3.326778259963894
OPENEYE_Name	~{N}1,~{N}1-dimethyl-4-[(~{E})-2-nitrovinyl]-~{N}2-(2-pyridyl)benzene-1,2-diamine
SMILES	c1ccnc(c1)Nc2cc(ccc2N(C)C)C=C[N+](=O)[O-]
Canonical_SMILES	O[N](=O)/C=C/c1ccc(c(c1)Nc1ccccn1)N(C)C
InChI	1/C15H16N4O2/c1-18(2)14-7-6-12(8-10-19(20)21)11-13(14)17-15-5-3-4-9-16-15/h3-11H,1-2H3,(H,16,17)/f/h17H
InChI_3D	1S/C15H17N4O2/c1-18(2)14-7-6-12(8-10-19(20)21)11-13(14)17-15-5-3-4-9-16-15/h3-11H,1-2H3,(H,16,17)(H,20,21)/b10-8+
AuxInfo	1/1/N:14,15,1,2,5,3,4,12,7,13,6,8,10,9,11,16,17,18,19,20,21/E:(1,2)(20,21)/F:m/E:m/CRV:19.5/rA:37nCCCCCCCCCCCCCCCNNNN+O-OHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s3d6;s4;s6d9;d5;s8;w12;;;d7s11;s10s11;s9s14s15;s13;s19;d19;s1;s2;s3;s4;s5;s6;s7;s12;s13;s14;s14;s14;s15;s15;s15;s17;/rC:;-.8675,.4975,0;1.7439,5.0105,0;2.6099,4.5105,0;.8675,.4975,0;.8719,3.5104,0;-.8675,1.5027,0;.8749,4.5156,0;2.6069,3.5053,0;1.7379,3.0001,0;.8675,1.5027,0;.0111,5.0194,0;-.8571,4.5232,0;4.1225,1.6303,0;4.9885,3.1303,0;0,2.0104,0;1.735,2.0001,0;4.1225,2.6303,0;-1.7209,5.027,0;-2.5892,4.5308,0;-1.7165,6.027,0;0,-.5,0;-1.3001,.2469,0;1.7454,5.5105,0;3.0433,4.7598,0;1.3001,.2469,0;.4375,3.263,0;-1.3012,1.7514,0;.0133,5.5194,0;-.8593,4.0232,0;3.6225,1.6303,0;4.6225,1.6303,0;4.1225,1.1303,0;5.2385,2.6973,0;4.7385,3.5633,0;5.4215,3.3803,0;2.1673,1.7489,0;
Duplicates	CHEMBL5186879_t0;CHEMBL5186879_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186879_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186879_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186879_t0.sdf