CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103446_p7 (3549)

Formula C₁₄H₁₇BrN₄O₅

MW 401.22

InChIKey JQBBKLIRGMAIGD-ZFRJJERMNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.09

logP -1.5571

PSA 142.01

MR 92.409

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 274.01589

PM7_Total_Energy_ev -4373.9523

PM7_Electronic_Energy_ev -34505.94046

PM7_Dipole_Debye 10.27995

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.528

PM7_LUMO_Energy_ev -8.478

PM7_COSMO_Area_square_ang 317.04

PM7_COSMO_Volue_cubic_ang 380.46

PM7_Electron_Affinity_ev 8.478

PM7_Ionization_Energy_ev 15.528

PM7_Energy_Gap_ev 7.05

PM7_Global_Hardness_ev 3.525

PM7_Global_Softness_ev 0.28368794326241137

PM7_Chemical_Potential_ev -12.003

PM7_Electronigativity_ev 12.003

PM7_Back_Donation_Energy_ev -0.88125

PM7_Electrophilicity_ev 20.43574595744681

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

SMILES C12=C(C(=O)C(=C(C1=O)[NH3+])Br)N3CC4C(C3(C2COC(=O)N)O)[NH+]4C

Canonical_SMILES NC(=O)OC[C@H]1C2=C(N3[C@]1(O)[C@@H]1[C@H](C3)[N@H+]1C)C(=O)C(=C(C2=O)[NH3+])Br

InChI 1/C14H15BrN4O5/c1-18-5-2-19-9-6(10(20)8(16)7(15)11(9)21)4(3-24-13(17)22)14(19,23)12(5)18/h4-5,12,23H,2-3,16H2,1H3,(H2,17,22)/p+2/fC14H17BrN4O5/h16,18H,17H2/q+2

InChI_3D 1S/C14H15BrN4O5/c1-18-5-2-19-9-6(10(20)8(16)7(15)11(9)21)4(3-24-13(17)22)14(19,23)12(5)18/h4-5,12,23H,2-3,16H2,1H3,(H2,17,22)/p+2/t4-,5-,12-,14+,18+/m0/s1

AuxInfo 1/1/N:13,8,14,9,10,1,4,3,2,5,6,11,7,12,24,17,18,16,15,19,20,21,22,23/F:m/rA:41cCCCCCCCCCCCCCCNN+N+NOOOOOBrHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1s3;s2s4;;;s1;s8;s10;s9s11;;s9;s2s8s12;s10s11s13;s3;s7;d5;d6;d7;s12;s7s14;s4;s8;s8;s9;s10;s11;s13;s13;s13;s14;s14;s17;s17;s18;s18;s22;s16;s17;/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;3.1618,3.2092,0;2.7118,-.3638,0;.5,1.5388,0;2.7872,2.282,0;-2.3164,-1.2784,0;4.9771,-1.7307,0;-.3601,-1.6942,0;-1.5962,2.11,0;3.3298,-2.266,0;.358,.642,0;3.6899,-.5718,0;-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;2.6982,3.3965,0;3.6254,3.0219,0;3.3491,3.6728,0;2.6078,-.8529,0;2.8157,.1252,0;-1.9448,-1.6129,0;-2.651,-1.65,0;5.1316,-2.2062,0;5.3116,-1.3591,0;-.0136,.9766,0;3.2112,2.017,0;-2.688,-.9438,0;

Duplicates CHEMBL103446_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103446_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103446_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103446_p7.sdf

Formula	C₁₄H₁₇BrN₄O₅
MW	401.22
InChIKey	JQBBKLIRGMAIGD-ZFRJJERMNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.09
logP	-1.5571
PSA	142.01
MR	92.409
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	274.01589
PM7_Total_Energy_ev	-4373.9523
PM7_Electronic_Energy_ev	-34505.94046
PM7_Dipole_Debye	10.27995
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.528
PM7_LUMO_Energy_ev	-8.478
PM7_COSMO_Area_square_ang	317.04
PM7_COSMO_Volue_cubic_ang	380.46
PM7_Electron_Affinity_ev	8.478
PM7_Ionization_Energy_ev	15.528
PM7_Energy_Gap_ev	7.05
PM7_Global_Hardness_ev	3.525
PM7_Global_Softness_ev	0.28368794326241137
PM7_Chemical_Potential_ev	-12.003
PM7_Electronigativity_ev	12.003
PM7_Back_Donation_Energy_ev	-0.88125
PM7_Electrophilicity_ev	20.43574595744681
OPENEYE_Name	[(2~{S},4~{S},5~{R},6~{S},7~{R},8~{R})-12-bromo-8-(carbamoyloxymethyl)-7-hydroxy-5-methyl-10,13-dioxo-2-aza-5-azoniatetracyclo[7.4.0.0^{2,7}.0^{4,6}]trideca-1(9),11-dien-11-yl]ammonium
SMILES	C12=C(C(=O)C(=C(C1=O)[NH3+])Br)N3CC4C(C3(C2COC(=O)N)O)[NH+]4C
Canonical_SMILES	NC(=O)OC[C@H]1C2=C(N3[C@]1(O)[C@@H]1[C@H](C3)[N@H+]1C)C(=O)C(=C(C2=O)[NH3+])Br
InChI	1/C14H15BrN4O5/c1-18-5-2-19-9-6(10(20)8(16)7(15)11(9)21)4(3-24-13(17)22)14(19,23)12(5)18/h4-5,12,23H,2-3,16H2,1H3,(H2,17,22)/p+2/fC14H17BrN4O5/h16,18H,17H2/q+2
InChI_3D	1S/C14H15BrN4O5/c1-18-5-2-19-9-6(10(20)8(16)7(15)11(9)21)4(3-24-13(17)22)14(19,23)12(5)18/h4-5,12,23H,2-3,16H2,1H3,(H2,17,22)/p+2/t4-,5-,12-,14+,18+/m0/s1
AuxInfo	1/1/N:13,8,14,9,10,1,4,3,2,5,6,11,7,12,24,17,18,16,15,19,20,21,22,23/F:m/rA:41cCCCCCCCCCCCCCCNN+N+NOOOOOBrHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1s3;s2s4;;;s1;s8;s10;s9s11;;s9;s2s8s12;s10s11s13;s3;s7;d5;d6;d7;s12;s7s14;s4;s8;s8;s9;s10;s11;s13;s13;s13;s14;s14;s17;s17;s18;s18;s22;s16;s17;/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;3.1618,3.2092,0;2.7118,-.3638,0;.5,1.5388,0;2.7872,2.282,0;-2.3164,-1.2784,0;4.9771,-1.7307,0;-.3601,-1.6942,0;-1.5962,2.11,0;3.3298,-2.266,0;.358,.642,0;3.6899,-.5718,0;-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;2.6982,3.3965,0;3.6254,3.0219,0;3.3491,3.6728,0;2.6078,-.8529,0;2.8157,.1252,0;-1.9448,-1.6129,0;-2.651,-1.65,0;5.1316,-2.2062,0;5.3116,-1.3591,0;-.0136,.9766,0;3.2112,2.017,0;-2.688,-.9438,0;
Duplicates	CHEMBL103446_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103446_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103446_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103446_p7.sdf