CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199816_t0 (2542810)

Formula C₁₅H₁₁N₅O₂

MW 293.28

InChIKey PZXBJEPXIKNALH-LILDFLRNNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 2

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 1.27

logP 3.44248

PSA 114.16

MR 81.8429

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 124.45415

PM7_Total_Energy_ev -3507.31988

PM7_Electronic_Energy_ev -23916.7819

PM7_Dipole_Debye 7.72015

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.468

PM7_LUMO_Energy_ev -1.429

PM7_COSMO_Area_square_ang 305.07

PM7_COSMO_Volue_cubic_ang 338.91

PM7_Electron_Affinity_ev 1.429

PM7_Ionization_Energy_ev 8.468

PM7_Energy_Gap_ev 7.039

PM7_Global_Hardness_ev 3.5195

PM7_Global_Softness_ev 0.2841312686461145

PM7_Chemical_Potential_ev -4.9485

PM7_Electronigativity_ev 4.9485

PM7_Back_Donation_Energy_ev -0.879875

PM7_Electrophilicity_ev 3.47885384997869

OPENEYE_Name 4-[(2-nitrophenyl)methylamino]-1~{H}-indazole-6-carbonitrile

SMILES C(#N)c1cc2c(cn[nH]2)c(c1)NCc3ccccc3[N+](=O)[O-]

Canonical_SMILES N#Cc1cc(NCc2ccccc2[N](=O)O)c2c(c1)[nH]nc2

InChI 1/C15H11N5O2/c16-7-10-5-13(12-9-18-19-14(12)6-10)17-8-11-3-1-2-4-15(11)20(21)22/h1-6,9,17H,8H2,(H,18,19)/f/h19H

InChI_3D 1S/C15H12N5O2/c16-7-10-5-13(12-9-18-19-14(12)6-10)17-8-11-3-1-2-4-15(11)20(21)22/h1-6,9,17H,8H2,(H,18,19)(H,21,22)

AuxInfo 1/1/N:2,3,4,5,7,6,1,15,8,9,11,10,13,12,14,16,19,17,18,20,21,22/E:(21,22)/F:m/E:m/CRV:20.5/rA:33nCCCCCCCCCCCCCCCNNNNN+O-OHHHHHHHHHHH/rB:;d2;s2;s3;;;;s1d6s7;s8;d4;s6d10;d7s10;d5s11;s11;t1;d8;s12s17;s13s15;s14;s20;d20;s2;s3;s4;s5;s6;s7;s8;s15;s15;s18;s19;/rC:-.8675,1.5033,0;-2.6003,-2.4908,0;-2.6067,-3.4908,0;-1.7339,-1.9913,0;-1.738,-3.9964,0;.868,1.5137,0;;2.6938,-.3126,0;0,1.0058,0;1.736,-.0013,0;-.8652,-2.4969,0;1.736,1.0058,0;.868,-.4979,0;-.8628,-3.5021,0;.0011,-1.9974,0;-1.735,2.0008,0;3.2858,.5022,0;2.6938,1.3168,0;.8674,-1.4979,0;.0015,-4.0051,0;-.002,-5.0051,0;.8693,-3.5082,0;-3.0324,-2.2392,0;-3.041,-3.7386,0;-1.7329,-1.4913,0;-1.7412,-4.4964,0;.868,2.0137,0;-.4327,-.2506,0;2.8483,-.7881,0;.2509,-2.4306,0;-.2486,-1.5643,0;2.8483,1.7923,0;1.3003,-1.7481,0;

Duplicates CHEMBL5199816_t0;CHEMBL5199816_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199816_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199816_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199816_t0.sdf

Formula	C₁₅H₁₁N₅O₂
MW	293.28
InChIKey	PZXBJEPXIKNALH-LILDFLRNNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	2
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	1.27
logP	3.44248
PSA	114.16
MR	81.8429
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	124.45415
PM7_Total_Energy_ev	-3507.31988
PM7_Electronic_Energy_ev	-23916.7819
PM7_Dipole_Debye	7.72015
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.468
PM7_LUMO_Energy_ev	-1.429
PM7_COSMO_Area_square_ang	305.07
PM7_COSMO_Volue_cubic_ang	338.91
PM7_Electron_Affinity_ev	1.429
PM7_Ionization_Energy_ev	8.468
PM7_Energy_Gap_ev	7.039
PM7_Global_Hardness_ev	3.5195
PM7_Global_Softness_ev	0.2841312686461145
PM7_Chemical_Potential_ev	-4.9485
PM7_Electronigativity_ev	4.9485
PM7_Back_Donation_Energy_ev	-0.879875
PM7_Electrophilicity_ev	3.47885384997869
OPENEYE_Name	4-[(2-nitrophenyl)methylamino]-1~{H}-indazole-6-carbonitrile
SMILES	C(#N)c1cc2c(cn[nH]2)c(c1)NCc3ccccc3[N+](=O)[O-]
Canonical_SMILES	N#Cc1cc(NCc2ccccc2[N](=O)O)c2c(c1)[nH]nc2
InChI	1/C15H11N5O2/c16-7-10-5-13(12-9-18-19-14(12)6-10)17-8-11-3-1-2-4-15(11)20(21)22/h1-6,9,17H,8H2,(H,18,19)/f/h19H
InChI_3D	1S/C15H12N5O2/c16-7-10-5-13(12-9-18-19-14(12)6-10)17-8-11-3-1-2-4-15(11)20(21)22/h1-6,9,17H,8H2,(H,18,19)(H,21,22)
AuxInfo	1/1/N:2,3,4,5,7,6,1,15,8,9,11,10,13,12,14,16,19,17,18,20,21,22/E:(21,22)/F:m/E:m/CRV:20.5/rA:33nCCCCCCCCCCCCCCCNNNNN+O-OHHHHHHHHHHH/rB:;d2;s2;s3;;;;s1d6s7;s8;d4;s6d10;d7s10;d5s11;s11;t1;d8;s12s17;s13s15;s14;s20;d20;s2;s3;s4;s5;s6;s7;s8;s15;s15;s18;s19;/rC:-.8675,1.5033,0;-2.6003,-2.4908,0;-2.6067,-3.4908,0;-1.7339,-1.9913,0;-1.738,-3.9964,0;.868,1.5137,0;;2.6938,-.3126,0;0,1.0058,0;1.736,-.0013,0;-.8652,-2.4969,0;1.736,1.0058,0;.868,-.4979,0;-.8628,-3.5021,0;.0011,-1.9974,0;-1.735,2.0008,0;3.2858,.5022,0;2.6938,1.3168,0;.8674,-1.4979,0;.0015,-4.0051,0;-.002,-5.0051,0;.8693,-3.5082,0;-3.0324,-2.2392,0;-3.041,-3.7386,0;-1.7329,-1.4913,0;-1.7412,-4.4964,0;.868,2.0137,0;-.4327,-.2506,0;2.8483,-.7881,0;.2509,-2.4306,0;-.2486,-1.5643,0;2.8483,1.7923,0;1.3003,-1.7481,0;
Duplicates	CHEMBL5199816_t0;CHEMBL5199816_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199816_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199816_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199816_t0.sdf