CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194924_p7 (2537580)

Formula C₁₆H₁₅Cl₂FNO

MW 327.21

InChIKey QBXNCIKGFMMUIC-KIXKEGKHNA-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 3.76

logP 4.2715

PSA 36.84

MR 87.1802

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 93.61675

PM7_Total_Energy_ev -3641.68647

PM7_Electronic_Energy_ev -24901.51919

PM7_Dipole_Debye 11.20724

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.699

PM7_LUMO_Energy_ev -4.446

PM7_COSMO_Area_square_ang 320.45

PM7_COSMO_Volue_cubic_ang 361.16

PM7_Electron_Affinity_ev 4.446

PM7_Ionization_Energy_ev 12.699

PM7_Energy_Gap_ev 8.253

PM7_Global_Hardness_ev 4.1265

PM7_Global_Softness_ev 0.24233612019871562

PM7_Chemical_Potential_ev -8.5725

PM7_Electronigativity_ev 8.5725

PM7_Back_Donation_Energy_ev -1.031625

PM7_Electrophilicity_ev 8.904368865866957

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

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

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

InChI 1/C16H14Cl2FNO/c17-11-2-1-9-5-14(8-21)20-16(15(9)7-11)10-3-12(18)6-13(19)4-10/h1-4,6-7,14,16,20-21H,5,8H2/p+1/fC16H15Cl2FNO/h20H/q+1

InChI_3D 1S/C16H14Cl2FNO/c17-11-2-1-9-5-14(8-21)20-16(15(9)7-11)10-3-12(18)6-13(19)4-10/h1-4,6-7,14,16,20-21H,5,8H2/p+1/t14-,16-/m0/s1

AuxInfo 1/1/N:1,2,4,3,13,6,5,16,7,8,11,12,10,15,9,14,20,21,19,17,18/F:m/rA:36cCCCCCCCCCCCCCCCCN+OFClClHHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3s4;s5d7;s3d6;s2d5;d4s6;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;0,1.0089,0;4.0501,4.5652,0;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;-.8675,1.5063,0;3.7133,5.5067,0;.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 CHEMBL5194924_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194924_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194924_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194924_p7.sdf

Formula	C₁₆H₁₅Cl₂FNO
MW	327.21
InChIKey	QBXNCIKGFMMUIC-KIXKEGKHNA-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	3.76
logP	4.2715
PSA	36.84
MR	87.1802
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	93.61675
PM7_Total_Energy_ev	-3641.68647
PM7_Electronic_Energy_ev	-24901.51919
PM7_Dipole_Debye	11.20724
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.699
PM7_LUMO_Energy_ev	-4.446
PM7_COSMO_Area_square_ang	320.45
PM7_COSMO_Volue_cubic_ang	361.16
PM7_Electron_Affinity_ev	4.446
PM7_Ionization_Energy_ev	12.699
PM7_Energy_Gap_ev	8.253
PM7_Global_Hardness_ev	4.1265
PM7_Global_Softness_ev	0.24233612019871562
PM7_Chemical_Potential_ev	-8.5725
PM7_Electronigativity_ev	8.5725
PM7_Back_Donation_Energy_ev	-1.031625
PM7_Electrophilicity_ev	8.904368865866957
OPENEYE_Name	[(1~{S},3~{S})-7-chloro-1-(3-chloro-5-fluoro-phenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-yl]methanol
SMILES	c1cc(cc2c1CC([NH2+]C2c3cc(cc(c3)Cl)F)CO)Cl
Canonical_SMILES	OC[C@@H]1Cc2ccc(cc2[C@@H]([NH2+]1)c1cc(F)cc(c1)Cl)Cl
InChI	1/C16H14Cl2FNO/c17-11-2-1-9-5-14(8-21)20-16(15(9)7-11)10-3-12(18)6-13(19)4-10/h1-4,6-7,14,16,20-21H,5,8H2/p+1/fC16H15Cl2FNO/h20H/q+1
InChI_3D	1S/C16H14Cl2FNO/c17-11-2-1-9-5-14(8-21)20-16(15(9)7-11)10-3-12(18)6-13(19)4-10/h1-4,6-7,14,16,20-21H,5,8H2/p+1/t14-,16-/m0/s1
AuxInfo	1/1/N:1,2,4,3,13,6,5,16,7,8,11,12,10,15,9,14,20,21,19,17,18/F:m/rA:36cCCCCCCCCCCCCCCCCN+OFClClHHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3s4;s5d7;s3d6;s2d5;d4s6;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;0,1.0089,0;4.0501,4.5652,0;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;-.8675,1.5063,0;3.7133,5.5067,0;.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	CHEMBL5194924_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194924_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194924_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194924_p7.sdf