CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195910_m1_s0_p7 (2538656)

Formula C₁₃H₂₁BrFN₂O₂

MW 336.23

InChIKey QNFIBBJZHNALBF-KPVYNOIZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 40

Rotat_Bonds 9

Unbranched_Chain 7

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.68

logP 1.775

PSA 72.09

MR 78.6186

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.41635

PM7_Total_Energy_ev -3524.88804

PM7_Electronic_Energy_ev -24694.83932

PM7_Dipole_Debye 9.7738

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.602

PM7_LUMO_Energy_ev -3.602

PM7_COSMO_Area_square_ang 301.86

PM7_COSMO_Volue_cubic_ang 361.75

PM7_Electron_Affinity_ev 3.602

PM7_Ionization_Energy_ev 11.602

PM7_Energy_Gap_ev 8

PM7_Global_Hardness_ev 4

PM7_Global_Softness_ev 0.25

PM7_Chemical_Potential_ev -7.602

PM7_Electronigativity_ev 7.602

PM7_Back_Donation_Energy_ev -1

PM7_Electrophilicity_ev 7.2238005

OPENEYE_Name [(1~{S})-1-(4-amino-3-bromo-5-fluoro-phenyl)-2-hydroxy-ethyl]-(3-ethoxypropyl)ammonium

SMILES c1c(cc(c(c1F)N)Br)C(CO)[NH2+]CCCOCC

Canonical_SMILES CCOCCC[NH2+][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/p+1/fC13H21BrFN2O2/h17H/q+1

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/p+1/t12-/m1/s1

AuxInfo 1/1/N:7,10,8,9,11,2,1,12,3,6,5,13,4,19,18,14,15,16,17/F:m/rA:40cCCCCCCCCCCCCCNN+OOFBrHHHHHHHHHHHHHHHHHHHHH/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;s15;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-5.8906,5.6774,0;-3.8855,2.2162,0;-3.3843,1.3509,0;-5.3893,4.8121,0;-4.3868,3.0815,0;-1.8805,-1.245,0;-2.3818,-.3797,0;1.735,2.0001,0;-2.883,.4856,0;-1.3793,-2.1103,0;-4.8881,3.9468,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;-6.3232,5.4268,0;-5.4579,5.928,0;-6.1412,6.11,0;-4.3182,1.9656,0;-3.4529,2.4668,0;-2.9516,1.6015,0;-3.8169,1.1003,0;-4.9567,5.0627,0;-5.822,4.5615,0;-4.8194,2.8309,0;-3.9541,3.3321,0;-1.4479,-.9944,0;-2.3132,-1.4956,0;-2.8144,-.6303,0;1.7365,2.5001,0;2.1673,1.7489,0;-2.4504,.7362,0;-.8793,-2.1096,0;-3.3157,.235,0;

Duplicates CHEMBL5195910_m1_s0_p7;CHEMBL5222469_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195910_m1_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195910_m1_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195910_m1_s0_p7.sdf

Formula	C₁₃H₂₁BrFN₂O₂
MW	336.23
InChIKey	QNFIBBJZHNALBF-KPVYNOIZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	40
Rotat_Bonds	9
Unbranched_Chain	7
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.68
logP	1.775
PSA	72.09
MR	78.6186
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.41635
PM7_Total_Energy_ev	-3524.88804
PM7_Electronic_Energy_ev	-24694.83932
PM7_Dipole_Debye	9.7738
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.602
PM7_LUMO_Energy_ev	-3.602
PM7_COSMO_Area_square_ang	301.86
PM7_COSMO_Volue_cubic_ang	361.75
PM7_Electron_Affinity_ev	3.602
PM7_Ionization_Energy_ev	11.602
PM7_Energy_Gap_ev	8
PM7_Global_Hardness_ev	4
PM7_Global_Softness_ev	0.25
PM7_Chemical_Potential_ev	-7.602
PM7_Electronigativity_ev	7.602
PM7_Back_Donation_Energy_ev	-1
PM7_Electrophilicity_ev	7.2238005
OPENEYE_Name	[(1~{S})-1-(4-amino-3-bromo-5-fluoro-phenyl)-2-hydroxy-ethyl]-(3-ethoxypropyl)ammonium
SMILES	c1c(cc(c(c1F)N)Br)C(CO)[NH2+]CCCOCC
Canonical_SMILES	CCOCCC[NH2+][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/p+1/fC13H21BrFN2O2/h17H/q+1
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/p+1/t12-/m1/s1
AuxInfo	1/1/N:7,10,8,9,11,2,1,12,3,6,5,13,4,19,18,14,15,16,17/F:m/rA:40cCCCCCCCCCCCCCNN+OOFBrHHHHHHHHHHHHHHHHHHHHH/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;s15;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-5.8906,5.6774,0;-3.8855,2.2162,0;-3.3843,1.3509,0;-5.3893,4.8121,0;-4.3868,3.0815,0;-1.8805,-1.245,0;-2.3818,-.3797,0;1.735,2.0001,0;-2.883,.4856,0;-1.3793,-2.1103,0;-4.8881,3.9468,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;-6.3232,5.4268,0;-5.4579,5.928,0;-6.1412,6.11,0;-4.3182,1.9656,0;-3.4529,2.4668,0;-2.9516,1.6015,0;-3.8169,1.1003,0;-4.9567,5.0627,0;-5.822,4.5615,0;-4.8194,2.8309,0;-3.9541,3.3321,0;-1.4479,-.9944,0;-2.3132,-1.4956,0;-2.8144,-.6303,0;1.7365,2.5001,0;2.1673,1.7489,0;-2.4504,.7362,0;-.8793,-2.1096,0;-3.3157,.235,0;
Duplicates	CHEMBL5195910_m1_s0_p7;CHEMBL5222469_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195910_m1_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195910_m1_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195910_m1_s0_p7.sdf