CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110987_t1 (11902)

Formula C₁₇H₁₅BrFN₃O₂

MW 392.23

InChIKey HXIVHMBXKDOLOP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.21

logP 4.0516

PSA 62.35

MR 96.6267

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.51057

PM7_Total_Energy_ev -4125.91074

PM7_Electronic_Energy_ev -30767.98084

PM7_Dipole_Debye 5.05871

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -7.251

PM7_LUMO_Energy_ev 0.167

PM7_COSMO_Area_square_ang 334.08

PM7_COSMO_Volue_cubic_ang 384.54

PM7_Electron_Affinity_ev -0.167

PM7_Ionization_Energy_ev 7.251

PM7_Energy_Gap_ev 7.418

PM7_Global_Hardness_ev 3.709

PM7_Global_Softness_ev 0.26961445133459155

PM7_Chemical_Potential_ev -3.542

PM7_Electronigativity_ev 3.542

PM7_Back_Donation_Energy_ev -0.92725

PM7_Electrophilicity_ev 1.6912596387166352

OPENEYE_Name 8-(3-bromo-4-fluoro-phenyl)-5,11-dimethyl-2,5,11-triazatricyclo[7.3.0.0^{3,7}]dodeca-1(12),3,6,9-tetraene-6,10-diol

SMILES c1cc(c(cc1C2c3c(cn(c3O)C)Nc4c2c(n(c4)C)O)Br)F

Canonical_SMILES Fc1ccc(cc1Br)C1c2c(Nc3c1c(O)n(c3)C)cn(c2O)C

InChI 1/C17H15BrFN3O2/c1-21-6-11-14(16(21)23)13(8-3-4-10(19)9(18)5-8)15-12(20-11)7-22(2)17(15)24/h3-7,13,20,23-24H,1-2H3

InChI_3D 1S/C17H15BrFN3O2/c1-21-6-11-14(16(21)23)13(8-3-4-10(19)9(18)5-8)15-12(20-11)7-22(2)17(15)24/h3-7,13,20,23-24H,1-2H3

AuxInfo 1/0/N:16,17,1,2,3,13,14,4,6,5,9,10,15,7,8,11,12,24,23,18,19,20,21,22/E:(1,2)(6,7)(11,12)(14,15)(16,17)(21,22)(23,24)/rA:39nCCCCCCCCCCCCCCCCCNNNOOFBrHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s7;s8;d7;d8;d9;d10;s4s7s8;;;s9s10;s11s13s16;s12s14s17;s11;s12;s5;s6;s1;s2;s3;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s21;s22;/rC:1.6416,3.2893,0;1.0031,4.059,0;.3093,2.1776,0;1.2997,2.3495,0;.0127,3.8871,0;-.3392,2.9456,0;1.5554,.5054,0;3.2903,.4998,0;1.5554,-.5054,0;3.2903,-.5011,0;.5942,.8178,0;4.2423,.8089,0;.5941,-.8175,0;4.2421,-.8105,0;2.4229,1.0075,0;-1,0,0;5.8306,-.0007,0;2.4229,-1.0029,0;;4.8306,-.0007,0;.0535,2.4822,0;4.5514,1.7599,0;-.6258,4.6568,0;-1.3245,2.7746,0;2.1342,3.3748,0;1.176,4.5281,0;.1384,1.7077,0;.4396,-1.293,0;4.3965,-1.286,0;2.7457,1.3894,0;-1,.5,0;-1,-.5,0;-1.5,-.0001,0;5.8306,.4993,0;5.8306,-.5007,0;6.3306,-.0007,0;2.4238,-1.5029,0;-.4356,2.5862,0;4.2168,2.1315,0;

Duplicates CHEMBL110987_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110987_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110987_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110987_t1.sdf

Formula	C₁₇H₁₅BrFN₃O₂
MW	392.23
InChIKey	HXIVHMBXKDOLOP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.21
logP	4.0516
PSA	62.35
MR	96.6267
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.51057
PM7_Total_Energy_ev	-4125.91074
PM7_Electronic_Energy_ev	-30767.98084
PM7_Dipole_Debye	5.05871
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-7.251
PM7_LUMO_Energy_ev	0.167
PM7_COSMO_Area_square_ang	334.08
PM7_COSMO_Volue_cubic_ang	384.54
PM7_Electron_Affinity_ev	-0.167
PM7_Ionization_Energy_ev	7.251
PM7_Energy_Gap_ev	7.418
PM7_Global_Hardness_ev	3.709
PM7_Global_Softness_ev	0.26961445133459155
PM7_Chemical_Potential_ev	-3.542
PM7_Electronigativity_ev	3.542
PM7_Back_Donation_Energy_ev	-0.92725
PM7_Electrophilicity_ev	1.6912596387166352
OPENEYE_Name	8-(3-bromo-4-fluoro-phenyl)-5,11-dimethyl-2,5,11-triazatricyclo[7.3.0.0^{3,7}]dodeca-1(12),3,6,9-tetraene-6,10-diol
SMILES	c1cc(c(cc1C2c3c(cn(c3O)C)Nc4c2c(n(c4)C)O)Br)F
Canonical_SMILES	Fc1ccc(cc1Br)C1c2c(Nc3c1c(O)n(c3)C)cn(c2O)C
InChI	1/C17H15BrFN3O2/c1-21-6-11-14(16(21)23)13(8-3-4-10(19)9(18)5-8)15-12(20-11)7-22(2)17(15)24/h3-7,13,20,23-24H,1-2H3
InChI_3D	1S/C17H15BrFN3O2/c1-21-6-11-14(16(21)23)13(8-3-4-10(19)9(18)5-8)15-12(20-11)7-22(2)17(15)24/h3-7,13,20,23-24H,1-2H3
AuxInfo	1/0/N:16,17,1,2,3,13,14,4,6,5,9,10,15,7,8,11,12,24,23,18,19,20,21,22/E:(1,2)(6,7)(11,12)(14,15)(16,17)(21,22)(23,24)/rA:39nCCCCCCCCCCCCCCCCCNNNOOFBrHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s7;s8;d7;d8;d9;d10;s4s7s8;;;s9s10;s11s13s16;s12s14s17;s11;s12;s5;s6;s1;s2;s3;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s21;s22;/rC:1.6416,3.2893,0;1.0031,4.059,0;.3093,2.1776,0;1.2997,2.3495,0;.0127,3.8871,0;-.3392,2.9456,0;1.5554,.5054,0;3.2903,.4998,0;1.5554,-.5054,0;3.2903,-.5011,0;.5942,.8178,0;4.2423,.8089,0;.5941,-.8175,0;4.2421,-.8105,0;2.4229,1.0075,0;-1,0,0;5.8306,-.0007,0;2.4229,-1.0029,0;;4.8306,-.0007,0;.0535,2.4822,0;4.5514,1.7599,0;-.6258,4.6568,0;-1.3245,2.7746,0;2.1342,3.3748,0;1.176,4.5281,0;.1384,1.7077,0;.4396,-1.293,0;4.3965,-1.286,0;2.7457,1.3894,0;-1,.5,0;-1,-.5,0;-1.5,-.0001,0;5.8306,.4993,0;5.8306,-.5007,0;6.3306,-.0007,0;2.4238,-1.5029,0;-.4356,2.5862,0;4.2168,2.1315,0;
Duplicates	CHEMBL110987_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110987_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110987_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110987_t1.sdf