CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188072_p7 (2530009)

Formula C₁₇H₁₅ClFN₂O

MW 317.77

InChIKey FOCXMVHYNSFKMQ-GTPWVZNANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.91

logP 3.48978

PSA 60.63

MR 86.8852

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 136.69864

PM7_Total_Energy_ev -3683.00633

PM7_Electronic_Energy_ev -25477.73479

PM7_Dipole_Debye 10.7936

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.848

PM7_LUMO_Energy_ev -4.617

PM7_COSMO_Area_square_ang 326.1

PM7_COSMO_Volue_cubic_ang 365.98

PM7_Electron_Affinity_ev 4.617

PM7_Ionization_Energy_ev 12.848

PM7_Energy_Gap_ev 8.231

PM7_Global_Hardness_ev 4.1155

PM7_Global_Softness_ev 0.2429838415745353

PM7_Chemical_Potential_ev -8.7325

PM7_Electronigativity_ev 8.7325

PM7_Back_Donation_Energy_ev -1.028875

PM7_Electrophilicity_ev 9.26455549143482

OPENEYE_Name 3-[(1~{S},3~{S})-6-chloro-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-5-fluoro-benzonitrile

SMILES C(#N)c1cc(cc(c1)F)C2c3ccc(cc3CC([NH2+]2)CO)Cl

Canonical_SMILES N#Cc1cc(F)cc(c1)[C@@H]1[NH2+][C@H](CO)Cc2c1ccc(c2)Cl

InChI 1/C17H14ClFN2O/c18-13-1-2-16-11(5-13)7-15(9-22)21-17(16)12-3-10(8-20)4-14(19)6-12/h1-6,15,17,21-22H,7,9H2/p+1/fC17H15ClFN2O/h21H/q+1

InChI_3D 1S/C17H14ClFN2O/c18-13-1-2-16-11(5-13)7-15(9-22)21-17(16)12-3-10(8-20)4-14(19)6-12/h1-6,15,17,21-22H,7,9H2/p+1/t15-,17-/m0/s1

AuxInfo 1/1/N:3,2,4,5,7,6,14,1,17,8,11,10,13,12,16,9,15,22,21,18,19,20/F:m/rA:37cCCCCCCCCCCCCCCCCCNN+OFClHHHHHHHHHHHHHHH/rB:;d2;;;;;s1d4s5;s2;s4d6;s7d9;d5s6;s3d7;s11;s9s10;s14;s16;t1;s15s16;s17;s12;s13;s2;s3;s4;s5;s6;s7;s14;s14;s15;s16;s17;s17;s19;s20;s19;/rC:3.7077,5.4964,0;.8707,1.5185,0;0,1.0089,0;3.406,3.7901,0;5.0381,4.3792,0;4.7323,2.6713,0;.8707,-.4993,0;4.0486,4.5563,0;1.7414,1.0089,0;3.7428,2.8485,0;1.7371,0,0;5.3849,3.4358,0;;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;4.0691,-1.6554,0;3.3668,6.4365,0;3.4848,1.0014,0;4.4054,-2.5971,0;6.3693,3.2595,0;-.8653,-.5013,0;.8707,2.0185,0;-.4338,1.2576,0;2.9138,3.8782,0;5.3593,4.7623,0;4.9007,2.2005,0;.8712,-.9993,0;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 CHEMBL5188072_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188072_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188072_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188072_p7.sdf

Formula	C₁₇H₁₅ClFN₂O
MW	317.77
InChIKey	FOCXMVHYNSFKMQ-GTPWVZNANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.91
logP	3.48978
PSA	60.63
MR	86.8852
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	136.69864
PM7_Total_Energy_ev	-3683.00633
PM7_Electronic_Energy_ev	-25477.73479
PM7_Dipole_Debye	10.7936
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.848
PM7_LUMO_Energy_ev	-4.617
PM7_COSMO_Area_square_ang	326.1
PM7_COSMO_Volue_cubic_ang	365.98
PM7_Electron_Affinity_ev	4.617
PM7_Ionization_Energy_ev	12.848
PM7_Energy_Gap_ev	8.231
PM7_Global_Hardness_ev	4.1155
PM7_Global_Softness_ev	0.2429838415745353
PM7_Chemical_Potential_ev	-8.7325
PM7_Electronigativity_ev	8.7325
PM7_Back_Donation_Energy_ev	-1.028875
PM7_Electrophilicity_ev	9.26455549143482
OPENEYE_Name	3-[(1~{S},3~{S})-6-chloro-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-5-fluoro-benzonitrile
SMILES	C(#N)c1cc(cc(c1)F)C2c3ccc(cc3CC([NH2+]2)CO)Cl
Canonical_SMILES	N#Cc1cc(F)cc(c1)[C@@H]1[NH2+][C@H](CO)Cc2c1ccc(c2)Cl
InChI	1/C17H14ClFN2O/c18-13-1-2-16-11(5-13)7-15(9-22)21-17(16)12-3-10(8-20)4-14(19)6-12/h1-6,15,17,21-22H,7,9H2/p+1/fC17H15ClFN2O/h21H/q+1
InChI_3D	1S/C17H14ClFN2O/c18-13-1-2-16-11(5-13)7-15(9-22)21-17(16)12-3-10(8-20)4-14(19)6-12/h1-6,15,17,21-22H,7,9H2/p+1/t15-,17-/m0/s1
AuxInfo	1/1/N:3,2,4,5,7,6,14,1,17,8,11,10,13,12,16,9,15,22,21,18,19,20/F:m/rA:37cCCCCCCCCCCCCCCCCCNN+OFClHHHHHHHHHHHHHHH/rB:;d2;;;;;s1d4s5;s2;s4d6;s7d9;d5s6;s3d7;s11;s9s10;s14;s16;t1;s15s16;s17;s12;s13;s2;s3;s4;s5;s6;s7;s14;s14;s15;s16;s17;s17;s19;s20;s19;/rC:3.7077,5.4964,0;.8707,1.5185,0;0,1.0089,0;3.406,3.7901,0;5.0381,4.3792,0;4.7323,2.6713,0;.8707,-.4993,0;4.0486,4.5563,0;1.7414,1.0089,0;3.7428,2.8485,0;1.7371,0,0;5.3849,3.4358,0;;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;4.0691,-1.6554,0;3.3668,6.4365,0;3.4848,1.0014,0;4.4054,-2.5971,0;6.3693,3.2595,0;-.8653,-.5013,0;.8707,2.0185,0;-.4338,1.2576,0;2.9138,3.8782,0;5.3593,4.7623,0;4.9007,2.2005,0;.8712,-.9993,0;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	CHEMBL5188072_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188072_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188072_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188072_p7.sdf