CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197382_m1_s0_p0 (2540250)

Formula C₁₅H₂₀BrF₃N₂O

MW 381.24

InChIKey FWBPPTKPOMKIPD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.19

logP 4.9779

PSA 58.28

MR 84.0129

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.90809

PM7_Total_Energy_ev -4400.41914

PM7_Electronic_Energy_ev -30509.65692

PM7_Dipole_Debye 2.5322

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.882

PM7_LUMO_Energy_ev -0.641

PM7_COSMO_Area_square_ang 333.41

PM7_COSMO_Volue_cubic_ang 386.07

PM7_Electron_Affinity_ev 0.641

PM7_Ionization_Energy_ev 8.882

PM7_Energy_Gap_ev 8.241

PM7_Global_Hardness_ev 4.1205

PM7_Global_Softness_ev 0.24268899405411964

PM7_Chemical_Potential_ev -4.7615

PM7_Electronigativity_ev 4.7615

PM7_Back_Donation_Energy_ev -1.030125

PM7_Electrophilicity_ev 2.7511081482829756

OPENEYE_Name (2~{S})-2-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(cyclohexylamino)ethanol

SMILES c1c(cc(c(c1C(F)(F)F)N)Br)C(CO)NC2CCCCC2

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

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

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/t13-/m1/s1

AuxInfo 1/0/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)/rA:42cCCCCCCCCCCCCCCCNNOFFFBrHHHHHHHHHHHHHHHHHHHH/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;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-6.7425,-.364,0;-6.0993,-1.1298,0;-6.4065,.5778,0;-5.11,-.9518,0;-5.4171,.7558,0;-4.7639,-.0082,0;-1.8805,-1.245,0;-2.3818,-.3797,0;2.3818,-.3797,0;1.735,2.0001,0;-3.2471,-.881,0;-1.3793,-2.1103,0;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;-7.1766,-.1159,0;-7.063,-.7478,0;-6.532,-1.3804,0;-5.9272,-1.5992,0;-6.4086,1.0778,0;-6.8993,.662,0;-5.1093,-1.4518,0;-4.6176,-1.0389,0;-4.986,1.009,0;-5.5907,1.2247,0;-4.4446,.3766,0;-2.3132,-1.4956,0;-1.4479,-.9944,0;-2.6324,.053,0;1.7365,2.5001,0;2.1673,1.7489,0;-3.2463,-1.381,0;-1.6286,-2.5437,0;

Duplicates CHEMBL5197382_m1_s0_p0;CHEMBL5222266_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197382_m1_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197382_m1_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197382_m1_s0_p0.sdf

Formula	C₁₅H₂₀BrF₃N₂O
MW	381.24
InChIKey	FWBPPTKPOMKIPD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.19
logP	4.9779
PSA	58.28
MR	84.0129
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.90809
PM7_Total_Energy_ev	-4400.41914
PM7_Electronic_Energy_ev	-30509.65692
PM7_Dipole_Debye	2.5322
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.882
PM7_LUMO_Energy_ev	-0.641
PM7_COSMO_Area_square_ang	333.41
PM7_COSMO_Volue_cubic_ang	386.07
PM7_Electron_Affinity_ev	0.641
PM7_Ionization_Energy_ev	8.882
PM7_Energy_Gap_ev	8.241
PM7_Global_Hardness_ev	4.1205
PM7_Global_Softness_ev	0.24268899405411964
PM7_Chemical_Potential_ev	-4.7615
PM7_Electronigativity_ev	4.7615
PM7_Back_Donation_Energy_ev	-1.030125
PM7_Electrophilicity_ev	2.7511081482829756
OPENEYE_Name	(2~{S})-2-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(cyclohexylamino)ethanol
SMILES	c1c(cc(c(c1C(F)(F)F)N)Br)C(CO)NC2CCCCC2
Canonical_SMILES	OC[C@H](c1cc(Br)c(c(c1)C(F)(F)F)N)NC1CCCCC1
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
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/t13-/m1/s1
AuxInfo	1/0/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)/rA:42cCCCCCCCCCCCCCCCNNOFFFBrHHHHHHHHHHHHHHHHHHHH/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;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-6.7425,-.364,0;-6.0993,-1.1298,0;-6.4065,.5778,0;-5.11,-.9518,0;-5.4171,.7558,0;-4.7639,-.0082,0;-1.8805,-1.245,0;-2.3818,-.3797,0;2.3818,-.3797,0;1.735,2.0001,0;-3.2471,-.881,0;-1.3793,-2.1103,0;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;-7.1766,-.1159,0;-7.063,-.7478,0;-6.532,-1.3804,0;-5.9272,-1.5992,0;-6.4086,1.0778,0;-6.8993,.662,0;-5.1093,-1.4518,0;-4.6176,-1.0389,0;-4.986,1.009,0;-5.5907,1.2247,0;-4.4446,.3766,0;-2.3132,-1.4956,0;-1.4479,-.9944,0;-2.6324,.053,0;1.7365,2.5001,0;2.1673,1.7489,0;-3.2463,-1.381,0;-1.6286,-2.5437,0;
Duplicates	CHEMBL5197382_m1_s0_p0;CHEMBL5222266_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197382_m1_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197382_m1_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197382_m1_s0_p0.sdf