CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110987_t0 (11901)

Formula C₁₇H₁₅BrFN₃O₂

MW 392.23

InChIKey QCJOJFHROHIIMG-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 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.92

logP 1.9318

PSA 52.65

MR 100.585

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.91319

PM7_Total_Energy_ev -4126.56344

PM7_Electronic_Energy_ev -30610.48725

PM7_Dipole_Debye 11.62592

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.843

PM7_LUMO_Energy_ev -0.712

PM7_COSMO_Area_square_ang 336.72

PM7_COSMO_Volue_cubic_ang 386.03

PM7_Electron_Affinity_ev 0.712

PM7_Ionization_Energy_ev 8.843

PM7_Energy_Gap_ev 8.131

PM7_Global_Hardness_ev 4.0655

PM7_Global_Softness_ev 0.24597220514081908

PM7_Chemical_Potential_ev -4.7775

PM7_Electronigativity_ev 4.7775

PM7_Back_Donation_Energy_ev -1.016375

PM7_Electrophilicity_ev 2.807097066781454

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

SMILES c1cc(c(cc1C2C3=C(CN(C3=O)C)NC4=C2C(=O)N(C4)C)Br)F

Canonical_SMILES O=C1N(C)CC2=C1[C@H](c1ccc(c(c1)Br)F)C1=C(N2)CN(C1=O)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/h3-5,13,20H,6-7H2,1-2H3

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/h3-5,13,20H,6-7H2,1-2H3

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;;;d7;d8;s7;s8;s9;s10;s4s7s8;;;s9s10;s11s13s16;s12s14s17;d11;d12;s5;s6;s1;s2;s3;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;/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;.2852,1.7689,0;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;.7974,-1.2743,0;.1611,-1.0675,0;4.6751,-1.0606,0;4.0387,-1.2672,0;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;

Duplicates CHEMBL110987_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110987_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110987_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110987_t0.sdf

Formula	C₁₇H₁₅BrFN₃O₂
MW	392.23
InChIKey	QCJOJFHROHIIMG-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	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.92
logP	1.9318
PSA	52.65
MR	100.585
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.91319
PM7_Total_Energy_ev	-4126.56344
PM7_Electronic_Energy_ev	-30610.48725
PM7_Dipole_Debye	11.62592
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.843
PM7_LUMO_Energy_ev	-0.712
PM7_COSMO_Area_square_ang	336.72
PM7_COSMO_Volue_cubic_ang	386.03
PM7_Electron_Affinity_ev	0.712
PM7_Ionization_Energy_ev	8.843
PM7_Energy_Gap_ev	8.131
PM7_Global_Hardness_ev	4.0655
PM7_Global_Softness_ev	0.24597220514081908
PM7_Chemical_Potential_ev	-4.7775
PM7_Electronigativity_ev	4.7775
PM7_Back_Donation_Energy_ev	-1.016375
PM7_Electrophilicity_ev	2.807097066781454
OPENEYE_Name	8-(3-bromo-4-fluoro-phenyl)-5,11-dimethyl-2,5,11-triazatricyclo[7.3.0.0^{3,7}]dodeca-1(9),3(7)-diene-6,10-dione
SMILES	c1cc(c(cc1C2C3=C(CN(C3=O)C)NC4=C2C(=O)N(C4)C)Br)F
Canonical_SMILES	O=C1N(C)CC2=C1[C@H](c1ccc(c(c1)Br)F)C1=C(N2)CN(C1=O)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/h3-5,13,20H,6-7H2,1-2H3
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/h3-5,13,20H,6-7H2,1-2H3
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;;;d7;d8;s7;s8;s9;s10;s4s7s8;;;s9s10;s11s13s16;s12s14s17;d11;d12;s5;s6;s1;s2;s3;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;/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;.2852,1.7689,0;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;.7974,-1.2743,0;.1611,-1.0675,0;4.6751,-1.0606,0;4.0387,-1.2672,0;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;
Duplicates	CHEMBL110987_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110987_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110987_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110987_t0.sdf