CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194651_m2_s0_p0 (2537280)

Formula C₁₃H₁₈BrN₃O

MW 312.21

InChIKey CWWAJEKGRVRUAY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2

logP 3.29658

PSA 82.07

MR 76.2639

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.55173

PM7_Total_Energy_ev -2915.74191

PM7_Electronic_Energy_ev -20372.83619

PM7_Dipole_Debye 4.44273

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.777

PM7_LUMO_Energy_ev -0.647

PM7_COSMO_Area_square_ang 297.55

PM7_COSMO_Volue_cubic_ang 340.08

PM7_Electron_Affinity_ev 0.647

PM7_Ionization_Energy_ev 8.777

PM7_Energy_Gap_ev 8.13

PM7_Global_Hardness_ev 4.065

PM7_Global_Softness_ev 0.24600246002460024

PM7_Chemical_Potential_ev -4.712

PM7_Electronigativity_ev 4.712

PM7_Back_Donation_Energy_ev -1.01625

PM7_Electrophilicity_ev 2.730989421894219

OPENEYE_Name 2-amino-3-bromo-5-[(1~{S})-1-(~{tert}-butylamino)-2-hydroxy-ethyl]benzonitrile

SMILES C(#N)c1cc(cc(c1N)Br)C(CO)NC(C)(C)C

Canonical_SMILES OC[C@H](c1cc(Br)c(c(c1)C#N)N)NC(C)(C)C

InChI 1/C13H18BrN3O/c1-13(2,3)17-11(7-18)8-4-9(6-15)12(16)10(14)5-8/h4-5,11,17-18H,7,16H2,1-3H3

InChI_3D 1S/C13H18BrN3O/c1-13(2,3)17-11(7-18)8-4-9(6-15)12(16)10(14)5-8/h4-5,11,17-18H,7,16H2,1-3H3/t11-/m1/s1

AuxInfo 1/0/N:8,9,10,2,3,1,11,5,4,7,12,6,13,18,14,15,16,17/E:(1,2,3)/rA:36cCCCCCCCCCCCCCNNNOBrHHHHHHHHHHHHHHHHHH/rB:;;s1d2;s2d3;s4;s3d6;;;;;s5s11;s8s9s10;t1;s6;s12s13;s11;s7;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s15;s15;s16;s17;/rC:-1.7328,-.0038,0;;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;4.3316,.4925,0;3.9636,-.873,0;2.9661,.8605,0;1.2315,-.8691,0;1.7328,-.0038,0;3.4648,-.0063,0;-2.5981,-.505,0;-1.735,2.0001,0;2.5981,-.505,0;.7303,-1.7344,0;0,3.0104,0;0,-.5,0;1.3012,1.7514,0;4.581,.0591,0;4.0822,.9259,0;4.765,.7418,0;3.5302,-1.1224,0;4.397,-.6236,0;4.213,-1.3064,0;2.5327,.6111,0;3.3995,1.1099,0;2.7167,1.2939,0;1.6642,-1.1197,0;.7989,-.6184,0;1.9834,.4289,0;-2.1673,1.7489,0;-1.7365,2.5001,0;2.5974,-1.005,0;.9797,-2.1677,0;

Duplicates CHEMBL5194651_m2_s0_p0;CHEMBL5222287_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194651_m2_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194651_m2_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194651_m2_s0_p0.sdf

Formula	C₁₃H₁₈BrN₃O
MW	312.21
InChIKey	CWWAJEKGRVRUAY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2
logP	3.29658
PSA	82.07
MR	76.2639
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.55173
PM7_Total_Energy_ev	-2915.74191
PM7_Electronic_Energy_ev	-20372.83619
PM7_Dipole_Debye	4.44273
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.777
PM7_LUMO_Energy_ev	-0.647
PM7_COSMO_Area_square_ang	297.55
PM7_COSMO_Volue_cubic_ang	340.08
PM7_Electron_Affinity_ev	0.647
PM7_Ionization_Energy_ev	8.777
PM7_Energy_Gap_ev	8.13
PM7_Global_Hardness_ev	4.065
PM7_Global_Softness_ev	0.24600246002460024
PM7_Chemical_Potential_ev	-4.712
PM7_Electronigativity_ev	4.712
PM7_Back_Donation_Energy_ev	-1.01625
PM7_Electrophilicity_ev	2.730989421894219
OPENEYE_Name	2-amino-3-bromo-5-[(1~{S})-1-(~{tert}-butylamino)-2-hydroxy-ethyl]benzonitrile
SMILES	C(#N)c1cc(cc(c1N)Br)C(CO)NC(C)(C)C
Canonical_SMILES	OC[C@H](c1cc(Br)c(c(c1)C#N)N)NC(C)(C)C
InChI	1/C13H18BrN3O/c1-13(2,3)17-11(7-18)8-4-9(6-15)12(16)10(14)5-8/h4-5,11,17-18H,7,16H2,1-3H3
InChI_3D	1S/C13H18BrN3O/c1-13(2,3)17-11(7-18)8-4-9(6-15)12(16)10(14)5-8/h4-5,11,17-18H,7,16H2,1-3H3/t11-/m1/s1
AuxInfo	1/0/N:8,9,10,2,3,1,11,5,4,7,12,6,13,18,14,15,16,17/E:(1,2,3)/rA:36cCCCCCCCCCCCCCNNNOBrHHHHHHHHHHHHHHHHHH/rB:;;s1d2;s2d3;s4;s3d6;;;;;s5s11;s8s9s10;t1;s6;s12s13;s11;s7;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s15;s15;s16;s17;/rC:-1.7328,-.0038,0;;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;4.3316,.4925,0;3.9636,-.873,0;2.9661,.8605,0;1.2315,-.8691,0;1.7328,-.0038,0;3.4648,-.0063,0;-2.5981,-.505,0;-1.735,2.0001,0;2.5981,-.505,0;.7303,-1.7344,0;0,3.0104,0;0,-.5,0;1.3012,1.7514,0;4.581,.0591,0;4.0822,.9259,0;4.765,.7418,0;3.5302,-1.1224,0;4.397,-.6236,0;4.213,-1.3064,0;2.5327,.6111,0;3.3995,1.1099,0;2.7167,1.2939,0;1.6642,-1.1197,0;.7989,-.6184,0;1.9834,.4289,0;-2.1673,1.7489,0;-1.7365,2.5001,0;2.5974,-1.005,0;.9797,-2.1677,0;
Duplicates	CHEMBL5194651_m2_s0_p0;CHEMBL5222287_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194651_m2_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194651_m2_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194651_m2_s0_p0.sdf