CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196236_p0_t0 (2539001)

Formula C₁₆H₁₄BrN₅O₃

MW 404.22

InChIKey XFURWVQUXAJRHE-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.66

logP 1.6724

PSA 119.97

MR 91.5721

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.83037

PM7_Total_Energy_ev -4191.43619

PM7_Electronic_Energy_ev -30510.23611

PM7_Dipole_Debye 1.5386

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.531

PM7_LUMO_Energy_ev -1.651

PM7_COSMO_Area_square_ang 358.01

PM7_COSMO_Volue_cubic_ang 398.41

PM7_Electron_Affinity_ev 1.651

PM7_Ionization_Energy_ev 8.531

PM7_Energy_Gap_ev 6.88

PM7_Global_Hardness_ev 3.44

PM7_Global_Softness_ev 0.29069767441860467

PM7_Chemical_Potential_ev -5.091

PM7_Electronigativity_ev 5.091

PM7_Back_Donation_Energy_ev -0.86

PM7_Electrophilicity_ev 3.7671920058139534

OPENEYE_Name ~{N}-(3-amino-1,4-dioxo-2-naphthyl)-2-[4-(2-bromoethyl)triazol-1-yl]acetamide

SMILES c1ccc2c(c1)C(=O)C(=C(C2=O)NC(=O)Cn3cc(nn3)CCBr)N

Canonical_SMILES BrCCc1nnn(c1)CC(=O)NC1=C(N)C(=O)c2c(C1=O)cccc2

InChI 1/C16H14BrN5O3/c17-6-5-9-7-22(21-20-9)8-12(23)19-14-13(18)15(24)10-3-1-2-4-11(10)16(14)25/h1-4,7H,5-6,8,18H2,(H,19,23)/f/h19H

InChI_3D 1S/C16H14BrN5O3/c17-6-5-9-7-22(21-20-9)8-12(23)19-14-13(18)15(24)10-3-1-2-4-11(10)16(14)25/h1-4,7H,5-6,8,18H2,(H,19,23)

AuxInfo 1/1/N:1,2,3,4,14,16,5,15,8,6,7,13,11,12,9,10,25,20,21,17,18,19,24,22,23/F:m/rA:39nCCCCCCCCCCCCCCCCNNNNNOOOBrHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;s6;s7;s9;s10d11;;s8;s13;s14;s8;d17;s5s15s18;s11;s12s13;d9;d10;d13;s16;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s20;s20;s21;/rC:.7954,7.6026,0;1.667,7.1009,0;-.069,7.0988,0;1.6741,6.0954,0;;-.0713,6.0972,0;.801,5.5966,0;.3065,-.9518,0;-.936,5.595,0;.8084,4.5938,0;-.9363,4.5901,0;-.0641,4.0895,0;.8042,2.5908,0;-.2823,-1.76,0;.8058,1.5908,0;-.8712,-2.5683,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-1.8018,4.0891,0;-.0625,3.0895,0;-1.8026,6.094,0;1.6763,4.0972,0;1.6695,3.0921,0;-1.46,-3.3765,0;.794,8.1026,0;2.099,7.3527,0;-.5023,7.3484,0;2.1074,5.8459,0;-.4756,.1543,0;.1218,-2.0545,0;-.6865,-1.4656,0;1.3058,1.5916,0;.3058,1.59,0;-1.2753,-2.2739,0;-.4671,-2.8627,0;-1.8012,3.5891,0;-2.2351,4.3386,0;-.4952,2.8388,0;

Duplicates CHEMBL5196236_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196236_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196236_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196236_p0_t0.sdf

Formula	C₁₆H₁₄BrN₅O₃
MW	404.22
InChIKey	XFURWVQUXAJRHE-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.66
logP	1.6724
PSA	119.97
MR	91.5721
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.83037
PM7_Total_Energy_ev	-4191.43619
PM7_Electronic_Energy_ev	-30510.23611
PM7_Dipole_Debye	1.5386
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.531
PM7_LUMO_Energy_ev	-1.651
PM7_COSMO_Area_square_ang	358.01
PM7_COSMO_Volue_cubic_ang	398.41
PM7_Electron_Affinity_ev	1.651
PM7_Ionization_Energy_ev	8.531
PM7_Energy_Gap_ev	6.88
PM7_Global_Hardness_ev	3.44
PM7_Global_Softness_ev	0.29069767441860467
PM7_Chemical_Potential_ev	-5.091
PM7_Electronigativity_ev	5.091
PM7_Back_Donation_Energy_ev	-0.86
PM7_Electrophilicity_ev	3.7671920058139534
OPENEYE_Name	~{N}-(3-amino-1,4-dioxo-2-naphthyl)-2-[4-(2-bromoethyl)triazol-1-yl]acetamide
SMILES	c1ccc2c(c1)C(=O)C(=C(C2=O)NC(=O)Cn3cc(nn3)CCBr)N
Canonical_SMILES	BrCCc1nnn(c1)CC(=O)NC1=C(N)C(=O)c2c(C1=O)cccc2
InChI	1/C16H14BrN5O3/c17-6-5-9-7-22(21-20-9)8-12(23)19-14-13(18)15(24)10-3-1-2-4-11(10)16(14)25/h1-4,7H,5-6,8,18H2,(H,19,23)/f/h19H
InChI_3D	1S/C16H14BrN5O3/c17-6-5-9-7-22(21-20-9)8-12(23)19-14-13(18)15(24)10-3-1-2-4-11(10)16(14)25/h1-4,7H,5-6,8,18H2,(H,19,23)
AuxInfo	1/1/N:1,2,3,4,14,16,5,15,8,6,7,13,11,12,9,10,25,20,21,17,18,19,24,22,23/F:m/rA:39nCCCCCCCCCCCCCCCCNNNNNOOOBrHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;s6;s7;s9;s10d11;;s8;s13;s14;s8;d17;s5s15s18;s11;s12s13;d9;d10;d13;s16;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s20;s20;s21;/rC:.7954,7.6026,0;1.667,7.1009,0;-.069,7.0988,0;1.6741,6.0954,0;;-.0713,6.0972,0;.801,5.5966,0;.3065,-.9518,0;-.936,5.595,0;.8084,4.5938,0;-.9363,4.5901,0;-.0641,4.0895,0;.8042,2.5908,0;-.2823,-1.76,0;.8058,1.5908,0;-.8712,-2.5683,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-1.8018,4.0891,0;-.0625,3.0895,0;-1.8026,6.094,0;1.6763,4.0972,0;1.6695,3.0921,0;-1.46,-3.3765,0;.794,8.1026,0;2.099,7.3527,0;-.5023,7.3484,0;2.1074,5.8459,0;-.4756,.1543,0;.1218,-2.0545,0;-.6865,-1.4656,0;1.3058,1.5916,0;.3058,1.59,0;-1.2753,-2.2739,0;-.4671,-2.8627,0;-1.8012,3.5891,0;-2.2351,4.3386,0;-.4952,2.8388,0;
Duplicates	CHEMBL5196236_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196236_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196236_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196236_p0_t0.sdf