CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194730 (2537363)

Formula C₁₇H₂₂BrN₃O₂

MW 380.28

InChIKey MFJBTVDCMCUXFT-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.16

logP 2.8182

PSA 68.36

MR 102.913

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.39326

PM7_Total_Energy_ev -3756.22479

PM7_Electronic_Energy_ev -31114.53425

PM7_Dipole_Debye 4.67381

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.285

PM7_LUMO_Energy_ev -0.645

PM7_COSMO_Area_square_ang 327.94

PM7_COSMO_Volue_cubic_ang 402.64

PM7_Electron_Affinity_ev 0.645

PM7_Ionization_Energy_ev 8.285

PM7_Energy_Gap_ev 7.64

PM7_Global_Hardness_ev 3.82

PM7_Global_Softness_ev 0.2617801047120419

PM7_Chemical_Potential_ev -4.465

PM7_Electronigativity_ev 4.465

PM7_Back_Donation_Energy_ev -0.955

PM7_Electrophilicity_ev 2.6094535340314136

OPENEYE_Name (10~{S},13~{S})-5-bromo-13-(hydroxymethyl)-10-isopropyl-9-methyl-3,9,12-triazatricyclo[6.6.1.0^{4,15}]pentadeca-1,4,6,8(15)-tetraen-11-one

SMILES c1cc(c2c3c1N(C(C(=O)NC(Cc3c[nH]2)CO)C(C)C)C)Br

Canonical_SMILES OC[C@H]1NC(=O)[C@H](C(C)C)N(c2c3c(C1)c[nH]c3c(cc2)Br)C

InChI 1/C17H22BrN3O2/c1-9(2)16-17(23)20-11(8-22)6-10-7-19-15-12(18)4-5-13(14(10)15)21(16)3/h4-5,7,9,11,16,19,22H,6,8H2,1-3H3,(H,20,23)/f/h20H

InChI_3D 1S/C17H22BrN3O2/c1-9(2)16-17(23)20-11(8-22)6-10-7-19-15-12(18)4-5-13(14(10)15)21(16)3/h4-5,7,9,11,16,19,22H,6,8H2,1-3H3,(H,20,23)/t11-,16-/m0/s1

AuxInfo 1/1/N:13,14,15,2,1,10,3,16,17,5,12,8,7,4,6,11,9,23,18,19,20,22,21/E:(1,2)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCNNNOOBrHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3s4;s4;s1d4;s2d6;;s5;s9;s10;;;;s12;s11s13s14;s3s6;s9s12;s7s11s15;d9;s16;s8;s1;s2;s3;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s18;s19;s22;/rC:;-.5,-.866,0;2.5827,-2.0685,0;1.5,-.866,0;2.4781,-1.0739,0;1,-1.7321,0;.8843,-.078,0;0,-1.7321,0;2.5786,1.8037,0;3.3611,-.6045,0;1.5884,1.6645,0;3.7357,.3227,0;.8635,3.5452,0;2.0028,4.3831,0;-.7033,1.5769,0;5.175,1.3181,0;1.8521,3.3945,0;1.6691,-2.4752,0;3.4267,1.2738,0;.9192,.9214,0;2.7865,2.7818,0;5.9975,1.8869,0;-.5,-2.5981,0;-.25,.433,0;-1,-.866,0;3.0157,-2.3185,0;3.8589,-.6509,0;3.4594,-1.0947,0;1.1365,1.8785,0;4.1261,.0103,0;.7881,3.0509,0;.9388,4.0395,0;.3692,3.6206,0;2.497,4.3078,0;2.0781,4.8774,0;1.5085,4.4585,0;-.516,2.0405,0;-.8906,1.1133,0;-1.1669,1.7642,0;4.8906,1.7294,0;5.4594,.9069,0;2.3464,3.3192,0;1.5652,-2.9643,0;3.8207,1.5816,0;5.9568,2.3853,0;

Duplicates CHEMBL5194730

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194730.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194730.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194730.sdf

Formula	C₁₇H₂₂BrN₃O₂
MW	380.28
InChIKey	MFJBTVDCMCUXFT-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.16
logP	2.8182
PSA	68.36
MR	102.913
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.39326
PM7_Total_Energy_ev	-3756.22479
PM7_Electronic_Energy_ev	-31114.53425
PM7_Dipole_Debye	4.67381
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.285
PM7_LUMO_Energy_ev	-0.645
PM7_COSMO_Area_square_ang	327.94
PM7_COSMO_Volue_cubic_ang	402.64
PM7_Electron_Affinity_ev	0.645
PM7_Ionization_Energy_ev	8.285
PM7_Energy_Gap_ev	7.64
PM7_Global_Hardness_ev	3.82
PM7_Global_Softness_ev	0.2617801047120419
PM7_Chemical_Potential_ev	-4.465
PM7_Electronigativity_ev	4.465
PM7_Back_Donation_Energy_ev	-0.955
PM7_Electrophilicity_ev	2.6094535340314136
OPENEYE_Name	(10~{S},13~{S})-5-bromo-13-(hydroxymethyl)-10-isopropyl-9-methyl-3,9,12-triazatricyclo[6.6.1.0^{4,15}]pentadeca-1,4,6,8(15)-tetraen-11-one
SMILES	c1cc(c2c3c1N(C(C(=O)NC(Cc3c[nH]2)CO)C(C)C)C)Br
Canonical_SMILES	OC[C@H]1NC(=O)[C@H](C(C)C)N(c2c3c(C1)c[nH]c3c(cc2)Br)C
InChI	1/C17H22BrN3O2/c1-9(2)16-17(23)20-11(8-22)6-10-7-19-15-12(18)4-5-13(14(10)15)21(16)3/h4-5,7,9,11,16,19,22H,6,8H2,1-3H3,(H,20,23)/f/h20H
InChI_3D	1S/C17H22BrN3O2/c1-9(2)16-17(23)20-11(8-22)6-10-7-19-15-12(18)4-5-13(14(10)15)21(16)3/h4-5,7,9,11,16,19,22H,6,8H2,1-3H3,(H,20,23)/t11-,16-/m0/s1
AuxInfo	1/1/N:13,14,15,2,1,10,3,16,17,5,12,8,7,4,6,11,9,23,18,19,20,22,21/E:(1,2)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCNNNOOBrHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3s4;s4;s1d4;s2d6;;s5;s9;s10;;;;s12;s11s13s14;s3s6;s9s12;s7s11s15;d9;s16;s8;s1;s2;s3;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s18;s19;s22;/rC:;-.5,-.866,0;2.5827,-2.0685,0;1.5,-.866,0;2.4781,-1.0739,0;1,-1.7321,0;.8843,-.078,0;0,-1.7321,0;2.5786,1.8037,0;3.3611,-.6045,0;1.5884,1.6645,0;3.7357,.3227,0;.8635,3.5452,0;2.0028,4.3831,0;-.7033,1.5769,0;5.175,1.3181,0;1.8521,3.3945,0;1.6691,-2.4752,0;3.4267,1.2738,0;.9192,.9214,0;2.7865,2.7818,0;5.9975,1.8869,0;-.5,-2.5981,0;-.25,.433,0;-1,-.866,0;3.0157,-2.3185,0;3.8589,-.6509,0;3.4594,-1.0947,0;1.1365,1.8785,0;4.1261,.0103,0;.7881,3.0509,0;.9388,4.0395,0;.3692,3.6206,0;2.497,4.3078,0;2.0781,4.8774,0;1.5085,4.4585,0;-.516,2.0405,0;-.8906,1.1133,0;-1.1669,1.7642,0;4.8906,1.7294,0;5.4594,.9069,0;2.3464,3.3192,0;1.5652,-2.9643,0;3.8207,1.5816,0;5.9568,2.3853,0;
Duplicates	CHEMBL5194730
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194730.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194730.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194730.sdf