CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193709_p0_t1 (2536240)

Formula C₂₁H₁₆BrN₃O

MW 406.28

InChIKey OLILPNYQCXGFTN-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 46

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.1

logP 5.4442

PSA 46.92

MR 111.461

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 85.50642

PM7_Total_Energy_ev -3869.83615

PM7_Electronic_Energy_ev -31594.95676

PM7_Dipole_Debye 3.73791

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -7.781

PM7_LUMO_Energy_ev -1.591

PM7_COSMO_Area_square_ang 357.28

PM7_COSMO_Volue_cubic_ang 420

PM7_Electron_Affinity_ev 1.591

PM7_Ionization_Energy_ev 7.781

PM7_Energy_Gap_ev 6.19

PM7_Global_Hardness_ev 3.095

PM7_Global_Softness_ev 0.32310177705977383

PM7_Chemical_Potential_ev -4.686

PM7_Electronigativity_ev 4.686

PM7_Back_Donation_Energy_ev -0.77375

PM7_Electrophilicity_ev 3.5474306946688205

OPENEYE_Name 6-bromo-14,14-dimethyl-9-phenyl-2,12,15-triazatetracyclo[8.6.0.0^{3,8}.0^{11,15}]hexadeca-1(16),2,4,6,8,10-hexaen-13-one

SMILES c1ccc(cc1)c2c3cc(ccc3nc4c2c5n(c4)C(C(=O)N5)(C)C)Br

Canonical_SMILES Brc1ccc2c(c1)c(c1ccccc1)c1c(n2)cn2c1NC(=O)C2(C)C

InChI 1/C21H16BrN3O/c1-21(2)20(26)24-19-18-16(11-25(19)21)23-15-9-8-13(22)10-14(15)17(18)12-6-4-3-5-7-12/h3-11H,1-2H3,(H,24,26)/f/h24H

InChI_3D 1S/C21H16BrN3O/c1-21(2)20(26)24-19-18-16(11-25(19)21)23-15-9-8-13(22)10-14(15)17(18)12-6-4-3-5-7-12/h3-11H,1-2H3,(H,24,26)

AuxInfo 1/1/N:20,21,1,2,3,4,5,7,6,8,9,12,16,10,14,15,13,11,17,18,19,26,22,24,23,25/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCCCNNNOBrHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;s8;;d4s5;d10s11s12;s6s10;d9s11;s7d8;d11;;s18;s19;s19;d14s15;s9s17s19;s17s18;d18;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7321,5.7604,0;2.5981,5.2604,0;1.7321,3.7604,0;-1.8171,5.5694,0;.866,4.2604,0;-.866,4.2604,0;0,2.0104,0;0,3.7604,0;.866,5.2604,0;-.866,5.2604,0;2.5981,4.2604,0;-1.8171,3.9514,0;-3.3559,3.4514,0;-3.3559,4.4514,0;-3.7198,6.1631,0;-4.3504,4.3469,0;0,5.7604,0;-2.4049,4.7604,0;-2.4049,3.1424,0;-4.1649,2.8636,0;3.4641,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7321,6.2604,0;3.0311,5.5104,0;1.7321,3.2604,0;-1.9716,6.0449,0;-3.2307,6.2671,0;-4.2088,6.0592,0;-3.8237,6.6522,0;-4.4027,4.8441,0;-4.2982,3.8496,0;-4.8477,4.2946,0;-2.2504,2.6668,0;

Duplicates CHEMBL5193709_p0_t1;CHEMBL5193709_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193709_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193709_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193709_p0_t1.sdf

Formula	C₂₁H₁₆BrN₃O
MW	406.28
InChIKey	OLILPNYQCXGFTN-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	46
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.1
logP	5.4442
PSA	46.92
MR	111.461
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	85.50642
PM7_Total_Energy_ev	-3869.83615
PM7_Electronic_Energy_ev	-31594.95676
PM7_Dipole_Debye	3.73791
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-7.781
PM7_LUMO_Energy_ev	-1.591
PM7_COSMO_Area_square_ang	357.28
PM7_COSMO_Volue_cubic_ang	420
PM7_Electron_Affinity_ev	1.591
PM7_Ionization_Energy_ev	7.781
PM7_Energy_Gap_ev	6.19
PM7_Global_Hardness_ev	3.095
PM7_Global_Softness_ev	0.32310177705977383
PM7_Chemical_Potential_ev	-4.686
PM7_Electronigativity_ev	4.686
PM7_Back_Donation_Energy_ev	-0.77375
PM7_Electrophilicity_ev	3.5474306946688205
OPENEYE_Name	6-bromo-14,14-dimethyl-9-phenyl-2,12,15-triazatetracyclo[8.6.0.0^{3,8}.0^{11,15}]hexadeca-1(16),2,4,6,8,10-hexaen-13-one
SMILES	c1ccc(cc1)c2c3cc(ccc3nc4c2c5n(c4)C(C(=O)N5)(C)C)Br
Canonical_SMILES	Brc1ccc2c(c1)c(c1ccccc1)c1c(n2)cn2c1NC(=O)C2(C)C
InChI	1/C21H16BrN3O/c1-21(2)20(26)24-19-18-16(11-25(19)21)23-15-9-8-13(22)10-14(15)17(18)12-6-4-3-5-7-12/h3-11H,1-2H3,(H,24,26)/f/h24H
InChI_3D	1S/C21H16BrN3O/c1-21(2)20(26)24-19-18-16(11-25(19)21)23-15-9-8-13(22)10-14(15)17(18)12-6-4-3-5-7-12/h3-11H,1-2H3,(H,24,26)
AuxInfo	1/1/N:20,21,1,2,3,4,5,7,6,8,9,12,16,10,14,15,13,11,17,18,19,26,22,24,23,25/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCCCNNNOBrHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;s8;;d4s5;d10s11s12;s6s10;d9s11;s7d8;d11;;s18;s19;s19;d14s15;s9s17s19;s17s18;d18;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7321,5.7604,0;2.5981,5.2604,0;1.7321,3.7604,0;-1.8171,5.5694,0;.866,4.2604,0;-.866,4.2604,0;0,2.0104,0;0,3.7604,0;.866,5.2604,0;-.866,5.2604,0;2.5981,4.2604,0;-1.8171,3.9514,0;-3.3559,3.4514,0;-3.3559,4.4514,0;-3.7198,6.1631,0;-4.3504,4.3469,0;0,5.7604,0;-2.4049,4.7604,0;-2.4049,3.1424,0;-4.1649,2.8636,0;3.4641,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7321,6.2604,0;3.0311,5.5104,0;1.7321,3.2604,0;-1.9716,6.0449,0;-3.2307,6.2671,0;-4.2088,6.0592,0;-3.8237,6.6522,0;-4.4027,4.8441,0;-4.2982,3.8496,0;-4.8477,4.2946,0;-2.2504,2.6668,0;
Duplicates	CHEMBL5193709_p0_t1;CHEMBL5193709_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193709_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193709_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193709_p0_t1.sdf