CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197382_m1_s0_p7 (2540251)

Formula C₁₅H₂₁BrF₃N₂O

MW 382.25

InChIKey FWBPPTKPOMKIPD-HTXHTZIFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.19

logP 3.5608

PSA 62.86

MR 85.2706

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.09169

PM7_Total_Energy_ev -4407.45031

PM7_Electronic_Energy_ev -30932.54427

PM7_Dipole_Debye 11.92064

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.983

PM7_LUMO_Energy_ev -3.916

PM7_COSMO_Area_square_ang 336.43

PM7_COSMO_Volue_cubic_ang 390.05

PM7_Electron_Affinity_ev 3.916

PM7_Ionization_Energy_ev 11.983

PM7_Energy_Gap_ev 8.067

PM7_Global_Hardness_ev 4.0335

PM7_Global_Softness_ev 0.24792363951902813

PM7_Chemical_Potential_ev -7.9495

PM7_Electronigativity_ev 7.9495

PM7_Back_Donation_Energy_ev -1.008375

PM7_Electrophilicity_ev 7.833711447874054

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

SMILES c1c(cc(c(c1C(F)(F)F)N)Br)C(CO)[NH2+]C2CCCCC2

Canonical_SMILES OC[C@H](c1cc(Br)c(c(c1)C(F)(F)F)N)[NH2+]C1CCCCC1

InChI 1/C15H20BrF3N2O/c16-12-7-9(6-11(14(12)20)15(17,18)19)13(8-22)21-10-4-2-1-3-5-10/h6-7,10,13,21-22H,1-5,8,20H2/p+1/fC15H21BrF3N2O/h21H/q+1

InChI_3D 1S/C15H20BrF3N2O/c16-12-7-9(6-11(14(12)20)15(17,18)19)13(8-22)21-10-4-2-1-3-5-10/h6-7,10,13,21-22H,1-5,8,20H2/p+1/t13-/m1/s1

AuxInfo 1/1/N:7,8,9,10,11,1,2,13,3,12,4,6,14,5,15,22,19,20,21,16,17,18/E:(2,3)(4,5)(17,18,19)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCNN+OFFFBrHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d4;d2s5;;s7;s7;s8;s9;s10s11;;s3s13;s4;s5;s12s14;s13;s15;s15;s15;s6;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s16;s16;s17;s18;s17;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-5.4425,-3.6497,0;-4.4577,-3.4755,0;-6.0901,-2.8877,0;-4.1172,-2.5297,0;-5.7496,-1.9419,0;-4.7613,-1.7582,0;-2.883,.4856,0;-2.3818,-.3797,0;2.3818,-.3797,0;1.735,2.0001,0;-3.2471,-.881,0;-3.3843,1.3509,0;2.883,.4856,0;1.8805,-1.245,0;3.2471,-.881,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;-5.8744,-3.9015,0;-5.2703,-4.1191,0;-4.457,-3.9755,0;-3.9651,-3.5611,0;-6.5242,-2.6396,0;-6.4095,-3.2724,0;-3.6838,-2.7791,0;-3.7956,-2.1469,0;-5.7532,-1.4419,0;-6.2424,-1.8577,0;-4.9349,-1.2892,0;-3.3157,.235,0;-2.4504,.7362,0;-2.1311,-.8123,0;1.7365,2.5001,0;2.1673,1.7489,0;-3.4977,-.4483,0;-3.8843,1.3502,0;-2.9964,-1.3136,0;

Duplicates CHEMBL5197382_m1_s0_p7;CHEMBL5222266_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197382_m1_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197382_m1_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197382_m1_s0_p7.sdf

Formula	C₁₅H₂₁BrF₃N₂O
MW	382.25
InChIKey	FWBPPTKPOMKIPD-HTXHTZIFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.19
logP	3.5608
PSA	62.86
MR	85.2706
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.09169
PM7_Total_Energy_ev	-4407.45031
PM7_Electronic_Energy_ev	-30932.54427
PM7_Dipole_Debye	11.92064
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.983
PM7_LUMO_Energy_ev	-3.916
PM7_COSMO_Area_square_ang	336.43
PM7_COSMO_Volue_cubic_ang	390.05
PM7_Electron_Affinity_ev	3.916
PM7_Ionization_Energy_ev	11.983
PM7_Energy_Gap_ev	8.067
PM7_Global_Hardness_ev	4.0335
PM7_Global_Softness_ev	0.24792363951902813
PM7_Chemical_Potential_ev	-7.9495
PM7_Electronigativity_ev	7.9495
PM7_Back_Donation_Energy_ev	-1.008375
PM7_Electrophilicity_ev	7.833711447874054
OPENEYE_Name	[(1~{S})-1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-hydroxy-ethyl]-cyclohexyl-ammonium
SMILES	c1c(cc(c(c1C(F)(F)F)N)Br)C(CO)[NH2+]C2CCCCC2
Canonical_SMILES	OC[C@H](c1cc(Br)c(c(c1)C(F)(F)F)N)[NH2+]C1CCCCC1
InChI	1/C15H20BrF3N2O/c16-12-7-9(6-11(14(12)20)15(17,18)19)13(8-22)21-10-4-2-1-3-5-10/h6-7,10,13,21-22H,1-5,8,20H2/p+1/fC15H21BrF3N2O/h21H/q+1
InChI_3D	1S/C15H20BrF3N2O/c16-12-7-9(6-11(14(12)20)15(17,18)19)13(8-22)21-10-4-2-1-3-5-10/h6-7,10,13,21-22H,1-5,8,20H2/p+1/t13-/m1/s1
AuxInfo	1/1/N:7,8,9,10,11,1,2,13,3,12,4,6,14,5,15,22,19,20,21,16,17,18/E:(2,3)(4,5)(17,18,19)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCNN+OFFFBrHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d4;d2s5;;s7;s7;s8;s9;s10s11;;s3s13;s4;s5;s12s14;s13;s15;s15;s15;s6;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s16;s16;s17;s18;s17;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-5.4425,-3.6497,0;-4.4577,-3.4755,0;-6.0901,-2.8877,0;-4.1172,-2.5297,0;-5.7496,-1.9419,0;-4.7613,-1.7582,0;-2.883,.4856,0;-2.3818,-.3797,0;2.3818,-.3797,0;1.735,2.0001,0;-3.2471,-.881,0;-3.3843,1.3509,0;2.883,.4856,0;1.8805,-1.245,0;3.2471,-.881,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;-5.8744,-3.9015,0;-5.2703,-4.1191,0;-4.457,-3.9755,0;-3.9651,-3.5611,0;-6.5242,-2.6396,0;-6.4095,-3.2724,0;-3.6838,-2.7791,0;-3.7956,-2.1469,0;-5.7532,-1.4419,0;-6.2424,-1.8577,0;-4.9349,-1.2892,0;-3.3157,.235,0;-2.4504,.7362,0;-2.1311,-.8123,0;1.7365,2.5001,0;2.1673,1.7489,0;-3.4977,-.4483,0;-3.8843,1.3502,0;-2.9964,-1.3136,0;
Duplicates	CHEMBL5197382_m1_s0_p7;CHEMBL5222266_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197382_m1_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197382_m1_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197382_m1_s0_p7.sdf