CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186666_p7 (2528532)

Formula C₁₇H₁₅ClFN₂O

MW 317.77

InChIKey RVIGVFMZVILLQL-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 136.25575

PM7_Total_Energy_ev -3683.01982

PM7_Electronic_Energy_ev -25566.50125

PM7_Dipole_Debye 12.84716

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.197

PM7_LUMO_Energy_ev -4.525

PM7_COSMO_Area_square_ang 326.16

PM7_COSMO_Volue_cubic_ang 366.07

PM7_Electron_Affinity_ev 4.525

PM7_Ionization_Energy_ev 13.197

PM7_Energy_Gap_ev 8.672

PM7_Global_Hardness_ev 4.336

PM7_Global_Softness_ev 0.23062730627306274

PM7_Chemical_Potential_ev -8.861

PM7_Electronigativity_ev 8.861

PM7_Back_Donation_Energy_ev -1.084

PM7_Electrophilicity_ev 9.05411911900369

OPENEYE_Name (1~{S},3~{S})-1-(3-chloro-5-fluoro-phenyl)-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-7-carbonitrile

SMILES C(#N)c1ccc2c(c1)C([NH2+]C(C2)CO)c3cc(cc(c3)Cl)F

Canonical_SMILES N#Cc1ccc2c(c1)[C@@H]([NH2+][C@@H](C2)CO)c1cc(F)cc(c1)Cl

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

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

AuxInfo 1/1/N:2,3,4,6,5,14,7,1,17,8,9,11,13,12,16,10,15,22,21,18,19,20/F:m/rA:37cCCCCCCCCCCCCCCCCCNN+OFClHHHHHHHHHHHHHHH/rB:;d2;;;;;s1s2d4;s3;s4d9;d5s6;s5d7;d6s7;s9;s10s11;s14;s16;t1;s15s16;s17;s12;s13;s2;s3;s4;s5;s6;s7;s14;s14;s15;s16;s17;s17;s19;s20;s19;/rC:-.8675,1.5063,0;;.8707,-.4993,0;.8707,1.5185,0;4.7272,2.6722,0;3.4043,3.7949,0;5.0379,4.3793,0;0,1.0089,0;1.7371,0,0;1.7414,1.0089,0;3.7428,2.8485,0;5.3765,3.4329,0;4.0501,4.5652,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;4.0691,-1.6554,0;-1.735,2.0038,0;3.4848,1.0014,0;4.4054,-2.5971,0;6.36,3.2523,0;3.7133,5.5067,0;-.4326,-.2506,0;.8712,-.9993,0;.8707,2.0185,0;4.8956,2.2015,0;2.9121,3.883,0;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 CHEMBL5186666_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186666_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186666_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186666_p7.sdf

Formula	C₁₇H₁₅ClFN₂O
MW	317.77
InChIKey	RVIGVFMZVILLQL-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	136.25575
PM7_Total_Energy_ev	-3683.01982
PM7_Electronic_Energy_ev	-25566.50125
PM7_Dipole_Debye	12.84716
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.197
PM7_LUMO_Energy_ev	-4.525
PM7_COSMO_Area_square_ang	326.16
PM7_COSMO_Volue_cubic_ang	366.07
PM7_Electron_Affinity_ev	4.525
PM7_Ionization_Energy_ev	13.197
PM7_Energy_Gap_ev	8.672
PM7_Global_Hardness_ev	4.336
PM7_Global_Softness_ev	0.23062730627306274
PM7_Chemical_Potential_ev	-8.861
PM7_Electronigativity_ev	8.861
PM7_Back_Donation_Energy_ev	-1.084
PM7_Electrophilicity_ev	9.05411911900369
OPENEYE_Name	(1~{S},3~{S})-1-(3-chloro-5-fluoro-phenyl)-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-7-carbonitrile
SMILES	C(#N)c1ccc2c(c1)C([NH2+]C(C2)CO)c3cc(cc(c3)Cl)F
Canonical_SMILES	N#Cc1ccc2c(c1)[C@@H]([NH2+][C@@H](C2)CO)c1cc(F)cc(c1)Cl
InChI	1/C17H14ClFN2O/c18-13-4-12(5-14(19)7-13)17-16-3-10(8-20)1-2-11(16)6-15(9-22)21-17/h1-5,7,15,17,21-22H,6,9H2/p+1/fC17H15ClFN2O/h21H/q+1
InChI_3D	1S/C17H14ClFN2O/c18-13-4-12(5-14(19)7-13)17-16-3-10(8-20)1-2-11(16)6-15(9-22)21-17/h1-5,7,15,17,21-22H,6,9H2/p+1/t15-,17-/m0/s1
AuxInfo	1/1/N:2,3,4,6,5,14,7,1,17,8,9,11,13,12,16,10,15,22,21,18,19,20/F:m/rA:37cCCCCCCCCCCCCCCCCCNN+OFClHHHHHHHHHHHHHHH/rB:;d2;;;;;s1s2d4;s3;s4d9;d5s6;s5d7;d6s7;s9;s10s11;s14;s16;t1;s15s16;s17;s12;s13;s2;s3;s4;s5;s6;s7;s14;s14;s15;s16;s17;s17;s19;s20;s19;/rC:-.8675,1.5063,0;;.8707,-.4993,0;.8707,1.5185,0;4.7272,2.6722,0;3.4043,3.7949,0;5.0379,4.3793,0;0,1.0089,0;1.7371,0,0;1.7414,1.0089,0;3.7428,2.8485,0;5.3765,3.4329,0;4.0501,4.5652,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;4.0691,-1.6554,0;-1.735,2.0038,0;3.4848,1.0014,0;4.4054,-2.5971,0;6.36,3.2523,0;3.7133,5.5067,0;-.4326,-.2506,0;.8712,-.9993,0;.8707,2.0185,0;4.8956,2.2015,0;2.9121,3.883,0;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	CHEMBL5186666_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186666_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186666_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186666_p7.sdf