CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186459_m1_s0_p0 (2528312)

Formula C₁₅H₂₀BrN₃O

MW 338.25

InChIKey YJIAASBBAYPLMH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 41

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 2.71

logP 3.83078

PSA 82.07

MR 83.7259

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.90357

PM7_Total_Energy_ev -3188.54961

PM7_Electronic_Energy_ev -23470.60536

PM7_Dipole_Debye 3.42333

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.83

PM7_LUMO_Energy_ev -0.71

PM7_COSMO_Area_square_ang 324.61

PM7_COSMO_Volue_cubic_ang 365.91

PM7_Electron_Affinity_ev 0.71

PM7_Ionization_Energy_ev 8.83

PM7_Energy_Gap_ev 8.12

PM7_Global_Hardness_ev 4.06

PM7_Global_Softness_ev 0.24630541871921183

PM7_Chemical_Potential_ev -4.77

PM7_Electronigativity_ev 4.77

PM7_Back_Donation_Energy_ev -1.015

PM7_Electrophilicity_ev 2.8020812807881774

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

SMILES C(#N)c1cc(cc(c1N)Br)C(CO)NC2CCCCC2

Canonical_SMILES OC[C@H](c1cc(Br)c(c(c1)C#N)N)NC1CCCCC1

InChI 1/C15H20BrN3O/c16-13-7-10(6-11(8-17)15(13)18)14(9-20)19-12-4-2-1-3-5-12/h6-7,12,14,19-20H,1-5,9,18H2

InChI_3D 1S/C15H20BrN3O/c16-13-7-10(6-11(8-17)15(13)18)14(9-20)19-12-4-2-1-3-5-12/h6-7,12,14,19-20H,1-5,9,18H2/t14-/m1/s1

AuxInfo 1/0/N:8,9,10,11,12,2,3,1,14,5,4,13,7,15,6,20,16,17,18,19/E:(2,3)(4,5)/rA:40cCCCCCCCCCCCCCCCNNNOBrHHHHHHHHHHHHHHHHHHHH/rB:;;s1d2;s2d3;s4;s3d6;;s8;s8;s9;s10;s11s12;;s5s14;t1;s6;s13s15;s14;s7;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s17;s17;s18;s19;/rC:-1.7328,-.0038,0;;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;4.5376,-4.1703,0;4.8819,-3.2314,0;3.5534,-4.3474,0;4.2353,-2.4617,0;2.9068,-3.5777,0;3.2445,-2.631,0;2.883,.4856,0;2.3818,-.3797,0;-2.5981,-.505,0;-1.735,2.0001,0;3.2471,-.881,0;3.3843,1.3509,0;0,3.0104,0;0,-.5,0;1.3012,1.7514,0;4.5383,-4.6703,0;5.03,-4.2574,0;5.3145,-3.482,0;5.2034,-2.8486,0;3.1207,-4.598,0;3.7255,-4.8168,0;4.6687,-2.2124,0;4.0659,-1.9913,0;2.4727,-3.3296,0;2.5864,-3.9615,0;2.7519,-2.5453,0;3.3157,.235,0;2.4504,.7362,0;2.1311,-.8123,0;-2.1673,1.7489,0;-1.7365,2.5001,0;3.6804,-.6316,0;3.8843,1.3502,0;

Duplicates CHEMBL5186459_m1_s0_p0;CHEMBL5222099_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186459_m1_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186459_m1_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186459_m1_s0_p0.sdf

Formula	C₁₅H₂₀BrN₃O
MW	338.25
InChIKey	YJIAASBBAYPLMH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	41
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	2.71
logP	3.83078
PSA	82.07
MR	83.7259
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.90357
PM7_Total_Energy_ev	-3188.54961
PM7_Electronic_Energy_ev	-23470.60536
PM7_Dipole_Debye	3.42333
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.83
PM7_LUMO_Energy_ev	-0.71
PM7_COSMO_Area_square_ang	324.61
PM7_COSMO_Volue_cubic_ang	365.91
PM7_Electron_Affinity_ev	0.71
PM7_Ionization_Energy_ev	8.83
PM7_Energy_Gap_ev	8.12
PM7_Global_Hardness_ev	4.06
PM7_Global_Softness_ev	0.24630541871921183
PM7_Chemical_Potential_ev	-4.77
PM7_Electronigativity_ev	4.77
PM7_Back_Donation_Energy_ev	-1.015
PM7_Electrophilicity_ev	2.8020812807881774
OPENEYE_Name	2-amino-3-bromo-5-[(1~{S})-1-(cyclohexylamino)-2-hydroxy-ethyl]benzonitrile
SMILES	C(#N)c1cc(cc(c1N)Br)C(CO)NC2CCCCC2
Canonical_SMILES	OC[C@H](c1cc(Br)c(c(c1)C#N)N)NC1CCCCC1
InChI	1/C15H20BrN3O/c16-13-7-10(6-11(8-17)15(13)18)14(9-20)19-12-4-2-1-3-5-12/h6-7,12,14,19-20H,1-5,9,18H2
InChI_3D	1S/C15H20BrN3O/c16-13-7-10(6-11(8-17)15(13)18)14(9-20)19-12-4-2-1-3-5-12/h6-7,12,14,19-20H,1-5,9,18H2/t14-/m1/s1
AuxInfo	1/0/N:8,9,10,11,12,2,3,1,14,5,4,13,7,15,6,20,16,17,18,19/E:(2,3)(4,5)/rA:40cCCCCCCCCCCCCCCCNNNOBrHHHHHHHHHHHHHHHHHHHH/rB:;;s1d2;s2d3;s4;s3d6;;s8;s8;s9;s10;s11s12;;s5s14;t1;s6;s13s15;s14;s7;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s17;s17;s18;s19;/rC:-1.7328,-.0038,0;;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;4.5376,-4.1703,0;4.8819,-3.2314,0;3.5534,-4.3474,0;4.2353,-2.4617,0;2.9068,-3.5777,0;3.2445,-2.631,0;2.883,.4856,0;2.3818,-.3797,0;-2.5981,-.505,0;-1.735,2.0001,0;3.2471,-.881,0;3.3843,1.3509,0;0,3.0104,0;0,-.5,0;1.3012,1.7514,0;4.5383,-4.6703,0;5.03,-4.2574,0;5.3145,-3.482,0;5.2034,-2.8486,0;3.1207,-4.598,0;3.7255,-4.8168,0;4.6687,-2.2124,0;4.0659,-1.9913,0;2.4727,-3.3296,0;2.5864,-3.9615,0;2.7519,-2.5453,0;3.3157,.235,0;2.4504,.7362,0;2.1311,-.8123,0;-2.1673,1.7489,0;-1.7365,2.5001,0;3.6804,-.6316,0;3.8843,1.3502,0;
Duplicates	CHEMBL5186459_m1_s0_p0;CHEMBL5222099_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186459_m1_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186459_m1_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186459_m1_s0_p0.sdf