CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186500_p7 (2528352)

Formula C₁₆H₁₅ClF₂NO

MW 310.75

InChIKey RNQOKUJGQHFQQC-BWJWSCKMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.28

logP 3.7572

PSA 36.84

MR 82.1282

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.38224

PM7_Total_Energy_ev -3840.34242

PM7_Electronic_Energy_ev -25265.41957

PM7_Dipole_Debye 10.86086

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.717

PM7_LUMO_Energy_ev -4.481

PM7_COSMO_Area_square_ang 308.98

PM7_COSMO_Volue_cubic_ang 347.14

PM7_Electron_Affinity_ev 4.481

PM7_Ionization_Energy_ev 12.717

PM7_Energy_Gap_ev 8.236

PM7_Global_Hardness_ev 4.118

PM7_Global_Softness_ev 0.24283632831471588

PM7_Chemical_Potential_ev -8.599

PM7_Electronigativity_ev 8.599

PM7_Back_Donation_Energy_ev -1.0295

PM7_Electrophilicity_ev 8.97799915007285

OPENEYE_Name [(1~{S},3~{S})-7-chloro-1-(3,5-difluorophenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-yl]methanol

SMILES c1cc(cc2c1CC([NH2+]C2c3cc(cc(c3)F)F)CO)Cl

Canonical_SMILES OC[C@@H]1Cc2ccc(cc2[C@@H]([NH2+]1)c1cc(F)cc(c1)F)Cl

InChI 1/C16H14ClF2NO/c17-11-2-1-9-5-14(8-21)20-16(15(9)6-11)10-3-12(18)7-13(19)4-10/h1-4,6-7,14,16,20-21H,5,8H2/p+1/fC16H15ClF2NO/h20H/q+1

InChI_3D 1S/C16H14ClF2NO/c17-11-2-1-9-5-14(8-21)20-16(15(9)6-11)10-3-12(18)7-13(19)4-10/h1-4,6-7,14,16,20-21H,5,8H2/p+1/t14-,16-/m0/s1

AuxInfo 1/1/N:1,2,3,4,13,5,6,16,7,8,12,10,11,15,9,14,21,19,20,17,18/E:(3,4)(12,13)(18,19)/F:m/E:m/rA:36cCCCCCCCCCCCCCCCCN+OFFClHHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3s4;s5d7;s3d6;d4s6;s2d5;s7;s8s9;s13;s15;s14s15;s16;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s15;s16;s16;s17;s18;s17;/rC:.8707,-.4993,0;;4.7272,2.6722,0;3.4043,3.7949,0;.8707,1.5185,0;5.0379,4.3793,0;1.7371,0,0;3.7428,2.8485,0;1.7414,1.0089,0;5.3765,3.4329,0;4.0501,4.5652,0;0,1.0089,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;4.0691,-1.6554,0;3.4848,1.0014,0;4.4054,-2.5971,0;6.36,3.2523,0;3.7133,5.5067,0;-.8675,1.5063,0;.8712,-.9993,0;-.4326,-.2506,0;4.8956,2.2015,0;2.9121,3.883,0;.8707,2.0185,0;5.3625,4.7596,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;3.9733,.077,0;4.5399,-1.4872,0;3.5982,-1.8235,0;3.6585,1.4703,0;4.8972,-2.6869,0;3.9768,.9121,0;

Duplicates CHEMBL5186500_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186500_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186500_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186500_p7.sdf

Formula	C₁₆H₁₅ClF₂NO
MW	310.75
InChIKey	RNQOKUJGQHFQQC-BWJWSCKMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.28
logP	3.7572
PSA	36.84
MR	82.1282
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.38224
PM7_Total_Energy_ev	-3840.34242
PM7_Electronic_Energy_ev	-25265.41957
PM7_Dipole_Debye	10.86086
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.717
PM7_LUMO_Energy_ev	-4.481
PM7_COSMO_Area_square_ang	308.98
PM7_COSMO_Volue_cubic_ang	347.14
PM7_Electron_Affinity_ev	4.481
PM7_Ionization_Energy_ev	12.717
PM7_Energy_Gap_ev	8.236
PM7_Global_Hardness_ev	4.118
PM7_Global_Softness_ev	0.24283632831471588
PM7_Chemical_Potential_ev	-8.599
PM7_Electronigativity_ev	8.599
PM7_Back_Donation_Energy_ev	-1.0295
PM7_Electrophilicity_ev	8.97799915007285
OPENEYE_Name	[(1~{S},3~{S})-7-chloro-1-(3,5-difluorophenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-yl]methanol
SMILES	c1cc(cc2c1CC([NH2+]C2c3cc(cc(c3)F)F)CO)Cl
Canonical_SMILES	OC[C@@H]1Cc2ccc(cc2[C@@H]([NH2+]1)c1cc(F)cc(c1)F)Cl
InChI	1/C16H14ClF2NO/c17-11-2-1-9-5-14(8-21)20-16(15(9)6-11)10-3-12(18)7-13(19)4-10/h1-4,6-7,14,16,20-21H,5,8H2/p+1/fC16H15ClF2NO/h20H/q+1
InChI_3D	1S/C16H14ClF2NO/c17-11-2-1-9-5-14(8-21)20-16(15(9)6-11)10-3-12(18)7-13(19)4-10/h1-4,6-7,14,16,20-21H,5,8H2/p+1/t14-,16-/m0/s1
AuxInfo	1/1/N:1,2,3,4,13,5,6,16,7,8,12,10,11,15,9,14,21,19,20,17,18/E:(3,4)(12,13)(18,19)/F:m/E:m/rA:36cCCCCCCCCCCCCCCCCN+OFFClHHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3s4;s5d7;s3d6;d4s6;s2d5;s7;s8s9;s13;s15;s14s15;s16;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s15;s16;s16;s17;s18;s17;/rC:.8707,-.4993,0;;4.7272,2.6722,0;3.4043,3.7949,0;.8707,1.5185,0;5.0379,4.3793,0;1.7371,0,0;3.7428,2.8485,0;1.7414,1.0089,0;5.3765,3.4329,0;4.0501,4.5652,0;0,1.0089,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;4.0691,-1.6554,0;3.4848,1.0014,0;4.4054,-2.5971,0;6.36,3.2523,0;3.7133,5.5067,0;-.8675,1.5063,0;.8712,-.9993,0;-.4326,-.2506,0;4.8956,2.2015,0;2.9121,3.883,0;.8707,2.0185,0;5.3625,4.7596,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;3.9733,.077,0;4.5399,-1.4872,0;3.5982,-1.8235,0;3.6585,1.4703,0;4.8972,-2.6869,0;3.9768,.9121,0;
Duplicates	CHEMBL5186500_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186500_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186500_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186500_p7.sdf