CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17148_s0_t0 (13374)

Formula C₂₁H₁₄Br₂N₂O₃

MW 502.16

InChIKey QDBPSMVYZMGGGG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 5.07

logP 6.2588

PSA 89.31

MR 115.882

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.98954

PM7_Total_Energy_ev -4469.28646

PM7_Electronic_Energy_ev -36569.11728

PM7_Dipole_Debye 9.02906

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.282

PM7_LUMO_Energy_ev -1.395

PM7_COSMO_Area_square_ang 378.18

PM7_COSMO_Volue_cubic_ang 459.87

PM7_Electron_Affinity_ev 1.395

PM7_Ionization_Energy_ev 8.282

PM7_Energy_Gap_ev 6.887

PM7_Global_Hardness_ev 3.4435

PM7_Global_Softness_ev 0.2904022070567736

PM7_Chemical_Potential_ev -4.8385

PM7_Electronigativity_ev 4.8385

PM7_Back_Donation_Energy_ev -0.860875

PM7_Electrophilicity_ev 3.399314977493829

OPENEYE_Name methyl 2-(3-amino-4,5-dibromo-6-imino-xanthen-9-yl)benzoate

SMILES c1ccc(c(c1)c2c3ccc(c(c3oc-4c(c(=N)ccc24)Br)Br)N)C(=O)OC

Canonical_SMILES COC(=O)c1ccccc1c1c2ccc(c(c2oc2c1ccc(=N)c2Br)Br)N

InChI 1/C21H14Br2N2O3/c1-27-21(26)11-5-3-2-4-10(11)16-12-6-8-14(24)17(22)19(12)28-20-13(16)7-9-15(25)18(20)23/h2-9,24H,25H2,1H3

InChI_3D 1S/C21H14Br2N2O3/c1-27-21(26)11-5-3-2-4-10(11)16-12-6-8-14(24)17(22)19(12)28-20-13(16)7-9-15(25)18(20)23/h2-9,24H,25H2,1H3/b24-14+

AuxInfo 1/0/N:21,1,2,3,5,13,4,14,6,7,9,16,8,19,10,15,18,12,17,11,20,28,27,22,23,24,26,25/rA:42nCCCCCCCCCCCCCCCCCCCCCNNOOOBrBrHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;d3;s4;d5s7;s6;d8;d10s11;;d13;s7s8;s13d15;s16;d17;s14s18;s9;;w19;s10;d20;s11s17;s20s21;s12;s18;s1;s2;s3;s4;s5;s6;s13;s14;s21;s21;s21;s22;s23;s23;/rC:1.7205,3.7544,0;2.5822,4.2618,0;1.7232,2.7544,0;.8679,.5079,0;3.4556,3.7641,0;;2.5965,2.2567,0;1.7358,0,0;3.4671,2.759,0;0,-1.0057,0;1.7371,-1.0057,0;.8679,-1.5033,0;4.3415,.5094,0;5.2154,.0028,0;2.6012,.5067,0;3.4735,.0022,0;3.4738,-1.0059,0;4.3422,-1.5068,0;5.2158,-1.0053,0;4.336,2.2639,0;6.068,2.2736,0;6.0813,-1.5062,0;-.8653,-1.507,0;4.3416,1.2639,0;2.6038,-1.5046,0;5.1992,2.7688,0;.8676,-2.5033,0;4.3412,-2.5068,0;1.2861,4.002,0;2.5787,4.7618,0;1.2912,2.5026,0;.8679,1.0079,0;3.8864,4.0178,0;-.4337,.2487,0;4.3406,1.0094,0;5.6486,.2525,0;6.3156,2.7081,0;5.8204,1.8392,0;6.5024,2.0261,0;6.5146,-1.2566,0;-.8645,-2.007,0;-1.2987,-1.2577,0;

Duplicates DB17148_s0_t0;DB17148_s0_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17148_s0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17148_s0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17148_s0_t0.sdf

Formula	C₂₁H₁₄Br₂N₂O₃
MW	502.16
InChIKey	QDBPSMVYZMGGGG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	5.07
logP	6.2588
PSA	89.31
MR	115.882
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.98954
PM7_Total_Energy_ev	-4469.28646
PM7_Electronic_Energy_ev	-36569.11728
PM7_Dipole_Debye	9.02906
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.282
PM7_LUMO_Energy_ev	-1.395
PM7_COSMO_Area_square_ang	378.18
PM7_COSMO_Volue_cubic_ang	459.87
PM7_Electron_Affinity_ev	1.395
PM7_Ionization_Energy_ev	8.282
PM7_Energy_Gap_ev	6.887
PM7_Global_Hardness_ev	3.4435
PM7_Global_Softness_ev	0.2904022070567736
PM7_Chemical_Potential_ev	-4.8385
PM7_Electronigativity_ev	4.8385
PM7_Back_Donation_Energy_ev	-0.860875
PM7_Electrophilicity_ev	3.399314977493829
OPENEYE_Name	methyl 2-(3-amino-4,5-dibromo-6-imino-xanthen-9-yl)benzoate
SMILES	c1ccc(c(c1)c2c3ccc(c(c3oc-4c(c(=N)ccc24)Br)Br)N)C(=O)OC
Canonical_SMILES	COC(=O)c1ccccc1c1c2ccc(c(c2oc2c1ccc(=N)c2Br)Br)N
InChI	1/C21H14Br2N2O3/c1-27-21(26)11-5-3-2-4-10(11)16-12-6-8-14(24)17(22)19(12)28-20-13(16)7-9-15(25)18(20)23/h2-9,24H,25H2,1H3
InChI_3D	1S/C21H14Br2N2O3/c1-27-21(26)11-5-3-2-4-10(11)16-12-6-8-14(24)17(22)19(12)28-20-13(16)7-9-15(25)18(20)23/h2-9,24H,25H2,1H3/b24-14+
AuxInfo	1/0/N:21,1,2,3,5,13,4,14,6,7,9,16,8,19,10,15,18,12,17,11,20,28,27,22,23,24,26,25/rA:42nCCCCCCCCCCCCCCCCCCCCCNNOOOBrBrHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;d3;s4;d5s7;s6;d8;d10s11;;d13;s7s8;s13d15;s16;d17;s14s18;s9;;w19;s10;d20;s11s17;s20s21;s12;s18;s1;s2;s3;s4;s5;s6;s13;s14;s21;s21;s21;s22;s23;s23;/rC:1.7205,3.7544,0;2.5822,4.2618,0;1.7232,2.7544,0;.8679,.5079,0;3.4556,3.7641,0;;2.5965,2.2567,0;1.7358,0,0;3.4671,2.759,0;0,-1.0057,0;1.7371,-1.0057,0;.8679,-1.5033,0;4.3415,.5094,0;5.2154,.0028,0;2.6012,.5067,0;3.4735,.0022,0;3.4738,-1.0059,0;4.3422,-1.5068,0;5.2158,-1.0053,0;4.336,2.2639,0;6.068,2.2736,0;6.0813,-1.5062,0;-.8653,-1.507,0;4.3416,1.2639,0;2.6038,-1.5046,0;5.1992,2.7688,0;.8676,-2.5033,0;4.3412,-2.5068,0;1.2861,4.002,0;2.5787,4.7618,0;1.2912,2.5026,0;.8679,1.0079,0;3.8864,4.0178,0;-.4337,.2487,0;4.3406,1.0094,0;5.6486,.2525,0;6.3156,2.7081,0;5.8204,1.8392,0;6.5024,2.0261,0;6.5146,-1.2566,0;-.8645,-2.007,0;-1.2987,-1.2577,0;
Duplicates	DB17148_s0_t0;DB17148_s0_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17148_s0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17148_s0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17148_s0_t0.sdf