CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193709_p0_t0 (2536239)

Formula C₂₁H₁₆BrN₃O

MW 406.28

InChIKey FTHSXLWFHBUOJE-UHFFFAOYNA-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 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.41

logP 3.9188

PSA 45.56

MR 113.871

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 87.23001

PM7_Total_Energy_ev -3869.77504

PM7_Electronic_Energy_ev -31468.44569

PM7_Dipole_Debye 4.40759

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.421

PM7_LUMO_Energy_ev -1.74

PM7_COSMO_Area_square_ang 358.8

PM7_COSMO_Volue_cubic_ang 420.81

PM7_Electron_Affinity_ev 1.74

PM7_Ionization_Energy_ev 9.421

PM7_Energy_Gap_ev 7.681

PM7_Global_Hardness_ev 3.8405

PM7_Global_Softness_ev 0.2603827626611118

PM7_Chemical_Potential_ev -5.5805

PM7_Electronigativity_ev 5.5805

PM7_Back_Donation_Energy_ev -0.960125

PM7_Electrophilicity_ev 4.054417426116391

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

SMILES c1ccc(cc1)c2c3cc(ccc3nc4c2C5=NC(=O)C(N5C4)(C)C)Br

Canonical_SMILES Brc1ccc2c(c1)c(c1ccccc1)c1c(n2)CN2C1=NC(=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/h3-10H,11H2,1-2H3

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/h3-10H,11H2,1-2H3

AuxInfo 1/0/N:20,21,1,2,3,4,5,7,6,8,18,10,14,9,13,15,11,12,16,17,19,26,22,23,24,25/E:(1,2)(4,5)(6,7)/rA:42nCCCCCCCCCCCCCCCCCCCCCNNNOBrHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;d9s10;s11;s6s9;s7d8;d12;s12;;s15;s17;s19;s19;d13s15;d16s17;s16s18s19;d17;s14;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s20;s20;s20;s21;s21;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.732,5.7604,0;2.5981,5.2604,0;1.7321,3.7604,0;.866,4.2604,0;0,2.0104,0;0,3.7604,0;-.866,4.2604,0;.866,5.2604,0;2.5981,4.2604,0;-.866,5.2604,0;-1.8171,3.9514,0;-3.3559,3.4514,0;-1.8171,5.5694,0;-3.3559,4.4514,0;-4.3504,4.3468,0;-3.7198,6.1631,0;0,5.7604,0;-2.4049,3.1424,0;-2.4049,4.7604,0;-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;1.732,6.2604,0;3.0311,5.5104,0;1.7321,3.2604,0;-2.2501,5.8194,0;-1.6137,6.0262,0;-4.2982,3.8496,0;-4.4027,4.8441,0;-4.8477,4.2946,0;-4.2088,6.0592,0;-3.2307,6.2671,0;-3.8237,6.6522,0;

Duplicates CHEMBL5193709_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193709_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193709_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193709_p0_t0.sdf

Formula	C₂₁H₁₆BrN₃O
MW	406.28
InChIKey	FTHSXLWFHBUOJE-UHFFFAOYNA-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	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.41
logP	3.9188
PSA	45.56
MR	113.871
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	87.23001
PM7_Total_Energy_ev	-3869.77504
PM7_Electronic_Energy_ev	-31468.44569
PM7_Dipole_Debye	4.40759
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.421
PM7_LUMO_Energy_ev	-1.74
PM7_COSMO_Area_square_ang	358.8
PM7_COSMO_Volue_cubic_ang	420.81
PM7_Electron_Affinity_ev	1.74
PM7_Ionization_Energy_ev	9.421
PM7_Energy_Gap_ev	7.681
PM7_Global_Hardness_ev	3.8405
PM7_Global_Softness_ev	0.2603827626611118
PM7_Chemical_Potential_ev	-5.5805
PM7_Electronigativity_ev	5.5805
PM7_Back_Donation_Energy_ev	-0.960125
PM7_Electrophilicity_ev	4.054417426116391
OPENEYE_Name	6-bromo-14,14-dimethyl-9-phenyl-2,12,15-triazatetracyclo[8.6.0.0^{3,8}.0^{11,15}]hexadeca-1(10),2,4,6,8,11-hexaen-13-one
SMILES	c1ccc(cc1)c2c3cc(ccc3nc4c2C5=NC(=O)C(N5C4)(C)C)Br
Canonical_SMILES	Brc1ccc2c(c1)c(c1ccccc1)c1c(n2)CN2C1=NC(=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/h3-10H,11H2,1-2H3
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/h3-10H,11H2,1-2H3
AuxInfo	1/0/N:20,21,1,2,3,4,5,7,6,8,18,10,14,9,13,15,11,12,16,17,19,26,22,23,24,25/E:(1,2)(4,5)(6,7)/rA:42nCCCCCCCCCCCCCCCCCCCCCNNNOBrHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;d9s10;s11;s6s9;s7d8;d12;s12;;s15;s17;s19;s19;d13s15;d16s17;s16s18s19;d17;s14;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s20;s20;s20;s21;s21;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.732,5.7604,0;2.5981,5.2604,0;1.7321,3.7604,0;.866,4.2604,0;0,2.0104,0;0,3.7604,0;-.866,4.2604,0;.866,5.2604,0;2.5981,4.2604,0;-.866,5.2604,0;-1.8171,3.9514,0;-3.3559,3.4514,0;-1.8171,5.5694,0;-3.3559,4.4514,0;-4.3504,4.3468,0;-3.7198,6.1631,0;0,5.7604,0;-2.4049,3.1424,0;-2.4049,4.7604,0;-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;1.732,6.2604,0;3.0311,5.5104,0;1.7321,3.2604,0;-2.2501,5.8194,0;-1.6137,6.0262,0;-4.2982,3.8496,0;-4.4027,4.8441,0;-4.8477,4.2946,0;-4.2088,6.0592,0;-3.2307,6.2671,0;-3.8237,6.6522,0;
Duplicates	CHEMBL5193709_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193709_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193709_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193709_p0_t0.sdf