CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185347_s0_p7 (2527126)

Formula C₁₅H₁₃BrN₂O₄

MW 365.18

InChIKey QTGNRYLVRPFIEB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.99

logP -0.4124

PSA 96.16

MR 87.6428

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.65261

PM7_Total_Energy_ev -3789.65966

PM7_Electronic_Energy_ev -27335.53809

PM7_Dipole_Debye 15.49682

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.213

PM7_LUMO_Energy_ev -4.495

PM7_COSMO_Area_square_ang 302.12

PM7_COSMO_Volue_cubic_ang 358.32

PM7_Electron_Affinity_ev 4.495

PM7_Ionization_Energy_ev 8.213

PM7_Energy_Gap_ev 3.718

PM7_Global_Hardness_ev 1.859

PM7_Global_Softness_ev 0.5379236148466918

PM7_Chemical_Potential_ev -6.354

PM7_Electronigativity_ev 6.354

PM7_Back_Donation_Energy_ev -0.46475

PM7_Electrophilicity_ev 10.858880043033889

OPENEYE_Name 2-[(11~{S},12~{R})-7-bromo-11-ethyl-2,3-dioxo-4-aza-1-azoniatricyclo[7.3.1.0^{5,13}]trideca-1(13),4,6,8-tetraen-12-yl]acetate

SMILES c1c2c3=[N+](C(=O)C(=O)N=c3cc1Br)C(C(C2)CC)CC(=O)[O-]

Canonical_SMILES CC[C@H]1Cc2cc(Br)cc3=NC(=O)C(=O)[N](=c23)[C@@H]1CC(=O)O

InChI 1/C15H13BrN2O4/c1-2-7-3-8-4-9(16)5-10-13(8)18(11(7)6-12(19)20)15(22)14(21)17-10/h4-5,7,11H,2-3,6H2,1H3

InChI_3D 1S/C15H14BrN2O4/c1-2-7-3-8-4-9(16)5-10-13(8)18(11(7)6-12(19)20)15(22)14(21)17-10/h4-5,7,11H,2-3,6H2,1H3,(H,19,20)/t7-,11+/m0/s1

AuxInfo 1/0/N:13,15,10,1,2,14,11,3,4,5,12,9,6,7,8,22,16,17,20,21,18,19/E:(19,20)/CRV:18+1,20-1/rA:35cCCCCCCCCCCCCCCCNN+OOOO-BrHHHHHHHHHHHHH/rB:;d1;s1d2;s2;s3s5;;s7;;s3;s10;s11;;s9s12;s11s13;d5s7;d6s8s12;d7;d8;d9;s9;s4;s1;s2;s10;s10;s11;s12;s13;s13;s13;s14;s14;s15;s15;/rC:0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;;1.7371,0,0;1.7393,1.0052,0;3.4805,-.0074,0;3.4848,1.0014,0;3.5951,5.0798,0;.8761,2.5245,0;1.7576,3.0193,0;2.6262,2.5061,0;.0141,5.146,0;3.2428,4.1439,0;.6481,4.3726,0;2.6039,-.5053,0;2.6132,1.498,0;4.3437,-.5123,0;4.3505,1.502,0;4.5818,5.2426,0;2.9608,5.8528,0;-.8653,-.5013,0;-.4338,1.2576,0;.8712,-.9993,0;.383,2.4414,0;.7097,2.996,0;2.0831,3.3988,0;3.1175,2.4134,0;.4008,5.463,0;-.3726,4.829,0;-.3029,5.5326,0;3.7107,3.9677,0;2.7749,4.32,0;1.0348,4.6896,0;.2614,4.0556,0;

Duplicates CHEMBL5185347_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185347_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185347_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185347_s0_p7.sdf

Formula	C₁₅H₁₃BrN₂O₄
MW	365.18
InChIKey	QTGNRYLVRPFIEB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.99
logP	-0.4124
PSA	96.16
MR	87.6428
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.65261
PM7_Total_Energy_ev	-3789.65966
PM7_Electronic_Energy_ev	-27335.53809
PM7_Dipole_Debye	15.49682
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.213
PM7_LUMO_Energy_ev	-4.495
PM7_COSMO_Area_square_ang	302.12
PM7_COSMO_Volue_cubic_ang	358.32
PM7_Electron_Affinity_ev	4.495
PM7_Ionization_Energy_ev	8.213
PM7_Energy_Gap_ev	3.718
PM7_Global_Hardness_ev	1.859
PM7_Global_Softness_ev	0.5379236148466918
PM7_Chemical_Potential_ev	-6.354
PM7_Electronigativity_ev	6.354
PM7_Back_Donation_Energy_ev	-0.46475
PM7_Electrophilicity_ev	10.858880043033889
OPENEYE_Name	2-[(11~{S},12~{R})-7-bromo-11-ethyl-2,3-dioxo-4-aza-1-azoniatricyclo[7.3.1.0^{5,13}]trideca-1(13),4,6,8-tetraen-12-yl]acetate
SMILES	c1c2c3=[N+](C(=O)C(=O)N=c3cc1Br)C(C(C2)CC)CC(=O)[O-]
Canonical_SMILES	CC[C@H]1Cc2cc(Br)cc3=NC(=O)C(=O)[N](=c23)[C@@H]1CC(=O)O
InChI	1/C15H13BrN2O4/c1-2-7-3-8-4-9(16)5-10-13(8)18(11(7)6-12(19)20)15(22)14(21)17-10/h4-5,7,11H,2-3,6H2,1H3
InChI_3D	1S/C15H14BrN2O4/c1-2-7-3-8-4-9(16)5-10-13(8)18(11(7)6-12(19)20)15(22)14(21)17-10/h4-5,7,11H,2-3,6H2,1H3,(H,19,20)/t7-,11+/m0/s1
AuxInfo	1/0/N:13,15,10,1,2,14,11,3,4,5,12,9,6,7,8,22,16,17,20,21,18,19/E:(19,20)/CRV:18+1,20-1/rA:35cCCCCCCCCCCCCCCCNN+OOOO-BrHHHHHHHHHHHHH/rB:;d1;s1d2;s2;s3s5;;s7;;s3;s10;s11;;s9s12;s11s13;d5s7;d6s8s12;d7;d8;d9;s9;s4;s1;s2;s10;s10;s11;s12;s13;s13;s13;s14;s14;s15;s15;/rC:0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;;1.7371,0,0;1.7393,1.0052,0;3.4805,-.0074,0;3.4848,1.0014,0;3.5951,5.0798,0;.8761,2.5245,0;1.7576,3.0193,0;2.6262,2.5061,0;.0141,5.146,0;3.2428,4.1439,0;.6481,4.3726,0;2.6039,-.5053,0;2.6132,1.498,0;4.3437,-.5123,0;4.3505,1.502,0;4.5818,5.2426,0;2.9608,5.8528,0;-.8653,-.5013,0;-.4338,1.2576,0;.8712,-.9993,0;.383,2.4414,0;.7097,2.996,0;2.0831,3.3988,0;3.1175,2.4134,0;.4008,5.463,0;-.3726,4.829,0;-.3029,5.5326,0;3.7107,3.9677,0;2.7749,4.32,0;1.0348,4.6896,0;.2614,4.0556,0;
Duplicates	CHEMBL5185347_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185347_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185347_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185347_s0_p7.sdf