CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195910_m1_s0_p0 (2538655)

Formula C₁₃H₂₀BrFN₂O₂

MW 335.22

InChIKey QNFIBBJZHNALBF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 9

Unbranched_Chain 7

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.68

logP 3.1921

PSA 67.51

MR 77.3609

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.69493

PM7_Total_Energy_ev -3517.35821

PM7_Electronic_Energy_ev -24081.57391

PM7_Dipole_Debye 2.16233

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.478

PM7_LUMO_Energy_ev -0.133

PM7_COSMO_Area_square_ang 303.74

PM7_COSMO_Volue_cubic_ang 360.8

PM7_Electron_Affinity_ev 0.133

PM7_Ionization_Energy_ev 8.478

PM7_Energy_Gap_ev 8.345

PM7_Global_Hardness_ev 4.1725

PM7_Global_Softness_ev 0.2396644697423607

PM7_Chemical_Potential_ev -4.3055

PM7_Electronigativity_ev 4.3055

PM7_Back_Donation_Energy_ev -1.043125

PM7_Electrophilicity_ev 2.221369712402636

OPENEYE_Name (2~{S})-2-(4-amino-3-bromo-5-fluoro-phenyl)-2-(3-ethoxypropylamino)ethanol

SMILES c1c(cc(c(c1F)N)Br)C(CO)NCCCOCC

Canonical_SMILES CCOCCCN[C@@H](c1cc(F)c(c(c1)Br)N)CO

InChI 1/C13H20BrFN2O2/c1-2-19-5-3-4-17-12(8-18)9-6-10(14)13(16)11(15)7-9/h6-7,12,17-18H,2-5,8,16H2,1H3

InChI_3D 1S/C13H20BrFN2O2/c1-2-19-5-3-4-17-12(8-18)9-6-10(14)13(16)11(15)7-9/h6-7,12,17-18H,2-5,8,16H2,1H3/t12-/m1/s1

AuxInfo 1/0/N:7,10,8,9,11,2,1,12,3,6,5,13,4,19,18,14,15,16,17/rA:39cCCCCCCCCCCCCCNNOOFBrHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;;s8;s7;s8;;s3s12;s4;s9s13;s12;s10s11;s5;s6;s1;s2;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s16;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-8.4476,2.1115,0;-4.9806,.1165,0;-4.1138,-.3822,0;-7.5808,1.6128,0;-5.8473,.6153,0;-1.8805,-1.245,0;-2.3818,-.3797,0;1.735,2.0001,0;-3.2471,-.881,0;-1.3793,-2.1103,0;-6.7141,1.114,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;-8.6969,1.6781,0;-8.1982,2.5449,0;-8.8809,2.3609,0;-5.2299,-.3168,0;-4.7312,.5499,0;-3.8645,.0512,0;-4.3632,-.8156,0;-7.3315,2.0461,0;-7.8302,1.1794,0;-6.0967,.1819,0;-5.598,1.0486,0;-1.4479,-.9944,0;-2.3132,-1.4956,0;-2.6324,.053,0;1.7365,2.5001,0;2.1673,1.7489,0;-3.2463,-1.381,0;-.8793,-2.1096,0;

Duplicates CHEMBL5195910_m1_s0_p0;CHEMBL5222469_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195910_m1_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195910_m1_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195910_m1_s0_p0.sdf

Formula	C₁₃H₂₀BrFN₂O₂
MW	335.22
InChIKey	QNFIBBJZHNALBF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	9
Unbranched_Chain	7
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.68
logP	3.1921
PSA	67.51
MR	77.3609
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.69493
PM7_Total_Energy_ev	-3517.35821
PM7_Electronic_Energy_ev	-24081.57391
PM7_Dipole_Debye	2.16233
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.478
PM7_LUMO_Energy_ev	-0.133
PM7_COSMO_Area_square_ang	303.74
PM7_COSMO_Volue_cubic_ang	360.8
PM7_Electron_Affinity_ev	0.133
PM7_Ionization_Energy_ev	8.478
PM7_Energy_Gap_ev	8.345
PM7_Global_Hardness_ev	4.1725
PM7_Global_Softness_ev	0.2396644697423607
PM7_Chemical_Potential_ev	-4.3055
PM7_Electronigativity_ev	4.3055
PM7_Back_Donation_Energy_ev	-1.043125
PM7_Electrophilicity_ev	2.221369712402636
OPENEYE_Name	(2~{S})-2-(4-amino-3-bromo-5-fluoro-phenyl)-2-(3-ethoxypropylamino)ethanol
SMILES	c1c(cc(c(c1F)N)Br)C(CO)NCCCOCC
Canonical_SMILES	CCOCCCN[C@@H](c1cc(F)c(c(c1)Br)N)CO
InChI	1/C13H20BrFN2O2/c1-2-19-5-3-4-17-12(8-18)9-6-10(14)13(16)11(15)7-9/h6-7,12,17-18H,2-5,8,16H2,1H3
InChI_3D	1S/C13H20BrFN2O2/c1-2-19-5-3-4-17-12(8-18)9-6-10(14)13(16)11(15)7-9/h6-7,12,17-18H,2-5,8,16H2,1H3/t12-/m1/s1
AuxInfo	1/0/N:7,10,8,9,11,2,1,12,3,6,5,13,4,19,18,14,15,16,17/rA:39cCCCCCCCCCCCCCNNOOFBrHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;;s8;s7;s8;;s3s12;s4;s9s13;s12;s10s11;s5;s6;s1;s2;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s16;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-8.4476,2.1115,0;-4.9806,.1165,0;-4.1138,-.3822,0;-7.5808,1.6128,0;-5.8473,.6153,0;-1.8805,-1.245,0;-2.3818,-.3797,0;1.735,2.0001,0;-3.2471,-.881,0;-1.3793,-2.1103,0;-6.7141,1.114,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;-8.6969,1.6781,0;-8.1982,2.5449,0;-8.8809,2.3609,0;-5.2299,-.3168,0;-4.7312,.5499,0;-3.8645,.0512,0;-4.3632,-.8156,0;-7.3315,2.0461,0;-7.8302,1.1794,0;-6.0967,.1819,0;-5.598,1.0486,0;-1.4479,-.9944,0;-2.3132,-1.4956,0;-2.6324,.053,0;1.7365,2.5001,0;2.1673,1.7489,0;-3.2463,-1.381,0;-.8793,-2.1096,0;
Duplicates	CHEMBL5195910_m1_s0_p0;CHEMBL5222469_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195910_m1_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195910_m1_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195910_m1_s0_p0.sdf