CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196298_t0 (2539065)

Formula C₁₆H₁₅BrN₄O₄

MW 407.22

InChIKey XLIYZEWTTZKUBG-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.23

logP 4.3505

PSA 108.83

MR 97.8119

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.92454

PM7_Total_Energy_ev -4310.94632

PM7_Electronic_Energy_ev -31630.06047

PM7_Dipole_Debye 8.18532

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.3

PM7_LUMO_Energy_ev -1.157

PM7_COSMO_Area_square_ang 361.34

PM7_COSMO_Volue_cubic_ang 405.37

PM7_Electron_Affinity_ev 1.157

PM7_Ionization_Energy_ev 8.3

PM7_Energy_Gap_ev 7.143

PM7_Global_Hardness_ev 3.5715

PM7_Global_Softness_ev 0.2799944001119978

PM7_Chemical_Potential_ev -4.7285

PM7_Electronigativity_ev 4.7285

PM7_Back_Donation_Energy_ev -0.892875

PM7_Electrophilicity_ev 3.1301571118577627

OPENEYE_Name 6-bromo-~{N}-[(4,5-dimethoxy-2-nitro-phenyl)methyl]-1~{H}-indazol-4-amine

SMILES c1c(c(cc(c1OC)OC)[N+](=O)[O-])CNc2cc(cc3c2cn[nH]3)Br

Canonical_SMILES COc1cc(CNc2cc(Br)cc3c2cn[nH]3)c(cc1OC)[N](=O)O

InChI 1/C16H15BrN4O4/c1-24-15-3-9(14(21(22)23)6-16(15)25-2)7-18-12-4-10(17)5-13-11(12)8-19-20-13/h3-6,8,18H,7H2,1-2H3,(H,19,20)/f/h20H

InChI_3D 1S/C16H16BrN4O4/c1-24-15-3-9(14(21(22)23)6-16(15)25-2)7-18-12-4-10(17)5-13-11(12)8-19-20-13/h3-6,8,18H,7H2,1-2H3,(H,19,20)(H,22,23)

AuxInfo 1/1/N:14,15,1,3,2,4,16,5,7,13,6,9,8,10,11,12,25,19,17,18,20,21,22,23,24/E:(22,23)/F:m/E:m/CRV:21.5/rA:40nCCCCCCCCCCCCCCCCNNNN+O-OOOBrHHHHHHHHHHHHHHH/rB:;;;;s5;d1;d2s6;s3d6;d4s7;s1;s4d11;s2d3;;;s7;d5;s8s17;s9s16;s10;s20;d20;s11s14;s12s15;s13;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s18;s19;/rC:-1.7295,-1.9939,0;.868,1.5137,0;;-1.7337,-3.9991,0;2.6938,-.3126,0;1.736,-.0013,0;-.8652,-2.4969,0;1.736,1.0058,0;.868,-.4979,0;-.8628,-3.497,0;-2.6003,-2.496,0;-2.6068,-3.5011,0;0,1.0058,0;-3.4611,-.993,0;-3.4737,-5.0007,0;.0011,-1.9974,0;3.2858,.5022,0;2.6938,1.3168,0;.8674,-1.4979,0;.0036,-3.9962,0;.0045,-4.9962,0;.8692,-3.4954,0;-3.4646,-1.993,0;-3.4731,-4.0007,0;-.8675,1.5033,0;-1.7285,-1.4939,0;.868,2.0137,0;-.4327,-.2506,0;-1.7325,-4.4991,0;2.8483,-.7881,0;-2.9611,-.9947,0;-3.9611,-.9912,0;-3.4593,-.493,0;-2.9737,-5.0009,0;-3.9737,-5.0004,0;-3.474,-5.5007,0;-.2486,-1.5643,0;.2509,-2.4306,0;2.8483,1.7923,0;1.3003,-1.7481,0;

Duplicates CHEMBL5196298_t0;CHEMBL5196298_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196298_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196298_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196298_t0.sdf

Formula	C₁₆H₁₅BrN₄O₄
MW	407.22
InChIKey	XLIYZEWTTZKUBG-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.23
logP	4.3505
PSA	108.83
MR	97.8119
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.92454
PM7_Total_Energy_ev	-4310.94632
PM7_Electronic_Energy_ev	-31630.06047
PM7_Dipole_Debye	8.18532
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.3
PM7_LUMO_Energy_ev	-1.157
PM7_COSMO_Area_square_ang	361.34
PM7_COSMO_Volue_cubic_ang	405.37
PM7_Electron_Affinity_ev	1.157
PM7_Ionization_Energy_ev	8.3
PM7_Energy_Gap_ev	7.143
PM7_Global_Hardness_ev	3.5715
PM7_Global_Softness_ev	0.2799944001119978
PM7_Chemical_Potential_ev	-4.7285
PM7_Electronigativity_ev	4.7285
PM7_Back_Donation_Energy_ev	-0.892875
PM7_Electrophilicity_ev	3.1301571118577627
OPENEYE_Name	6-bromo-~{N}-[(4,5-dimethoxy-2-nitro-phenyl)methyl]-1~{H}-indazol-4-amine
SMILES	c1c(c(cc(c1OC)OC)[N+](=O)[O-])CNc2cc(cc3c2cn[nH]3)Br
Canonical_SMILES	COc1cc(CNc2cc(Br)cc3c2cn[nH]3)c(cc1OC)[N](=O)O
InChI	1/C16H15BrN4O4/c1-24-15-3-9(14(21(22)23)6-16(15)25-2)7-18-12-4-10(17)5-13-11(12)8-19-20-13/h3-6,8,18H,7H2,1-2H3,(H,19,20)/f/h20H
InChI_3D	1S/C16H16BrN4O4/c1-24-15-3-9(14(21(22)23)6-16(15)25-2)7-18-12-4-10(17)5-13-11(12)8-19-20-13/h3-6,8,18H,7H2,1-2H3,(H,19,20)(H,22,23)
AuxInfo	1/1/N:14,15,1,3,2,4,16,5,7,13,6,9,8,10,11,12,25,19,17,18,20,21,22,23,24/E:(22,23)/F:m/E:m/CRV:21.5/rA:40nCCCCCCCCCCCCCCCCNNNN+O-OOOBrHHHHHHHHHHHHHHH/rB:;;;;s5;d1;d2s6;s3d6;d4s7;s1;s4d11;s2d3;;;s7;d5;s8s17;s9s16;s10;s20;d20;s11s14;s12s15;s13;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s18;s19;/rC:-1.7295,-1.9939,0;.868,1.5137,0;;-1.7337,-3.9991,0;2.6938,-.3126,0;1.736,-.0013,0;-.8652,-2.4969,0;1.736,1.0058,0;.868,-.4979,0;-.8628,-3.497,0;-2.6003,-2.496,0;-2.6068,-3.5011,0;0,1.0058,0;-3.4611,-.993,0;-3.4737,-5.0007,0;.0011,-1.9974,0;3.2858,.5022,0;2.6938,1.3168,0;.8674,-1.4979,0;.0036,-3.9962,0;.0045,-4.9962,0;.8692,-3.4954,0;-3.4646,-1.993,0;-3.4731,-4.0007,0;-.8675,1.5033,0;-1.7285,-1.4939,0;.868,2.0137,0;-.4327,-.2506,0;-1.7325,-4.4991,0;2.8483,-.7881,0;-2.9611,-.9947,0;-3.9611,-.9912,0;-3.4593,-.493,0;-2.9737,-5.0009,0;-3.9737,-5.0004,0;-3.474,-5.5007,0;-.2486,-1.5643,0;.2509,-2.4306,0;2.8483,1.7923,0;1.3003,-1.7481,0;
Duplicates	CHEMBL5196298_t0;CHEMBL5196298_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196298_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196298_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196298_t0.sdf