CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103254_p0 (3354)

Formula C₁₅H₁₆BrN₃O₆

MW 414.21

InChIKey LXVUZROYBBHXAL-HVXXBKQBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.1

logP 0.336

PSA 130.1

MR 93.2021

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.80857

PM7_Total_Energy_ev -4607.72131

PM7_Electronic_Energy_ev -36756.70551

PM7_Dipole_Debye 2.50119

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.266

PM7_LUMO_Energy_ev -1.887

PM7_COSMO_Area_square_ang 319.63

PM7_COSMO_Volue_cubic_ang 399.89

PM7_Electron_Affinity_ev 1.887

PM7_Ionization_Energy_ev 9.266

PM7_Energy_Gap_ev 7.379

PM7_Global_Hardness_ev 3.6895

PM7_Global_Softness_ev 0.2710394362379726

PM7_Chemical_Potential_ev -5.5765

PM7_Electronigativity_ev 5.5765

PM7_Back_Donation_Energy_ev -0.922375

PM7_Electrophilicity_ev 4.214304411166824

OPENEYE_Name [(2~{S},4~{S},6~{S},7~{R},8~{S})-12-bromo-7,11-dimethoxy-10,13-dioxo-2,5-diazatetracyclo[7.4.0.0^{2,7}.0^{4,6}]trideca-1(9),11-dien-8-yl]methyl carbamate

SMILES C12=C(C(=O)C(=C(C1=O)OC)Br)N3CC4C(C3(C2COC(=O)N)OC)N4

Canonical_SMILES COC1=C(Br)C(=O)C2=C(C1=O)[C@@H](COC(=O)N)[C@@]1(N2C[C@H]2[C@@H]1N2)OC

InChI 1/C15H16BrN3O6/c1-23-12-8(16)11(21)9-7(10(12)20)5(4-25-14(17)22)15(24-2)13-6(18-13)3-19(9)15/h5-6,13,18H,3-4H2,1-2H3,(H2,17,22)/f/h17H2

InChI_3D 1S/C15H16BrN3O6/c1-23-12-8(16)11(21)9-7(10(12)20)5(4-25-14(17)22)15(24-2)13-6(18-13)3-19(9)15/h5-6,13,18H,3-4H2,1-2H3,(H2,17,22)/t5-,6+,13+,15-/m1/s1

AuxInfo 1/1/N:13,14,8,15,9,10,1,4,2,5,6,3,11,7,12,25,18,16,17,19,20,21,22,24,23/F:m/rA:41cCCCCCCCCCCCCCCCNNNOOOOOOBrHHHHHHHHHHHHHHHH/rB:d1;;d3;s1s3;s2s4;;;s1;s8;s10;s9s11;;;s9;s10s11;s2s8s12;s7;d5;d6;d7;s3s13;s7s15;s12s14;s4;s8;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;s18;s18;/rC:;-.309,.9511,0;-1.6473,-.5352,0;-1.9563,.4158,0;-.6691,-.7431,0;-1.2872,1.159,0;3.9989,-1.5228,0;.809,2.4899,0;1,0,0;1.809,2.4899,0;2.118,1.5388,0;1.309,.9511,0;-3.7964,-1.6278,0;-.5931,.333,0;2.7118,-.3638,0;2.7872,2.282,0;.5,1.5388,0;4.9771,-1.7307,0;-.3601,-1.6942,0;-1.5962,2.11,0;3.3298,-2.266,0;-2.8183,-1.8357,0;3.6899,-.5718,0;.358,.642,0;-2.9344,.6237,0;.3199,2.5939,0;.8613,2.9872,0;.9477,-.4973,0;1.8613,2.9872,0;2.4526,1.1673,0;-3.6924,-1.1388,0;-3.9004,-2.1169,0;-4.2855,-1.5239,0;-.7476,.8086,0;-.4386,-.1425,0;-1.0686,.1785,0;2.6078,-.8529,0;2.8157,.1252,0;3.2627,2.4365,0;5.1316,-2.2062,0;5.3116,-1.3591,0;

Duplicates CHEMBL103254_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103254_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103254_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103254_p0.sdf

Formula	C₁₅H₁₆BrN₃O₆
MW	414.21
InChIKey	LXVUZROYBBHXAL-HVXXBKQBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.1
logP	0.336
PSA	130.1
MR	93.2021
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.80857
PM7_Total_Energy_ev	-4607.72131
PM7_Electronic_Energy_ev	-36756.70551
PM7_Dipole_Debye	2.50119
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.266
PM7_LUMO_Energy_ev	-1.887
PM7_COSMO_Area_square_ang	319.63
PM7_COSMO_Volue_cubic_ang	399.89
PM7_Electron_Affinity_ev	1.887
PM7_Ionization_Energy_ev	9.266
PM7_Energy_Gap_ev	7.379
PM7_Global_Hardness_ev	3.6895
PM7_Global_Softness_ev	0.2710394362379726
PM7_Chemical_Potential_ev	-5.5765
PM7_Electronigativity_ev	5.5765
PM7_Back_Donation_Energy_ev	-0.922375
PM7_Electrophilicity_ev	4.214304411166824
OPENEYE_Name	[(2~{S},4~{S},6~{S},7~{R},8~{S})-12-bromo-7,11-dimethoxy-10,13-dioxo-2,5-diazatetracyclo[7.4.0.0^{2,7}.0^{4,6}]trideca-1(9),11-dien-8-yl]methyl carbamate
SMILES	C12=C(C(=O)C(=C(C1=O)OC)Br)N3CC4C(C3(C2COC(=O)N)OC)N4
Canonical_SMILES	COC1=C(Br)C(=O)C2=C(C1=O)[C@@H](COC(=O)N)[C@@]1(N2C[C@H]2[C@@H]1N2)OC
InChI	1/C15H16BrN3O6/c1-23-12-8(16)11(21)9-7(10(12)20)5(4-25-14(17)22)15(24-2)13-6(18-13)3-19(9)15/h5-6,13,18H,3-4H2,1-2H3,(H2,17,22)/f/h17H2
InChI_3D	1S/C15H16BrN3O6/c1-23-12-8(16)11(21)9-7(10(12)20)5(4-25-14(17)22)15(24-2)13-6(18-13)3-19(9)15/h5-6,13,18H,3-4H2,1-2H3,(H2,17,22)/t5-,6+,13+,15-/m1/s1
AuxInfo	1/1/N:13,14,8,15,9,10,1,4,2,5,6,3,11,7,12,25,18,16,17,19,20,21,22,24,23/F:m/rA:41cCCCCCCCCCCCCCCCNNNOOOOOOBrHHHHHHHHHHHHHHHH/rB:d1;;d3;s1s3;s2s4;;;s1;s8;s10;s9s11;;;s9;s10s11;s2s8s12;s7;d5;d6;d7;s3s13;s7s15;s12s14;s4;s8;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;s18;s18;/rC:;-.309,.9511,0;-1.6473,-.5352,0;-1.9563,.4158,0;-.6691,-.7431,0;-1.2872,1.159,0;3.9989,-1.5228,0;.809,2.4899,0;1,0,0;1.809,2.4899,0;2.118,1.5388,0;1.309,.9511,0;-3.7964,-1.6278,0;-.5931,.333,0;2.7118,-.3638,0;2.7872,2.282,0;.5,1.5388,0;4.9771,-1.7307,0;-.3601,-1.6942,0;-1.5962,2.11,0;3.3298,-2.266,0;-2.8183,-1.8357,0;3.6899,-.5718,0;.358,.642,0;-2.9344,.6237,0;.3199,2.5939,0;.8613,2.9872,0;.9477,-.4973,0;1.8613,2.9872,0;2.4526,1.1673,0;-3.6924,-1.1388,0;-3.9004,-2.1169,0;-4.2855,-1.5239,0;-.7476,.8086,0;-.4386,-.1425,0;-1.0686,.1785,0;2.6078,-.8529,0;2.8157,.1252,0;3.2627,2.4365,0;5.1316,-2.2062,0;5.3116,-1.3591,0;
Duplicates	CHEMBL103254_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103254_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103254_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103254_p0.sdf