CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04578_p0 (4884)

Formula C₂₀H₂₂FN₃O₂

MW 355.41

InChIKey OEVYDSSAPNIURZ-TWSYTRIPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.46

logP 2.8629

PSA 89.42

MR 100.173

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.22552

PM7_Total_Energy_ev -4368.95843

PM7_Electronic_Energy_ev -34624.96125

PM7_Dipole_Debye 3.50347

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.318

PM7_LUMO_Energy_ev -0.175

PM7_COSMO_Area_square_ang 367.72

PM7_COSMO_Volue_cubic_ang 430.75

PM7_Electron_Affinity_ev 0.175

PM7_Ionization_Energy_ev 9.318

PM7_Energy_Gap_ev 9.143

PM7_Global_Hardness_ev 4.5715

PM7_Global_Softness_ev 0.21874658208465492

PM7_Chemical_Potential_ev -4.7465

PM7_Electronigativity_ev 4.7465

PM7_Back_Donation_Energy_ev -1.142875

PM7_Electrophilicity_ev 2.464099557038171

OPENEYE_Name (3~{S})-2-[(3~{R})-3-amino-4-(2-fluorophenyl)butanoyl]-3,4-dihydro-1~{H}-isoquinoline-3-carboxamide

SMILES c1ccc2c(c1)CC(N(C2)C(=O)CC(Cc3ccccc3F)N)C(=O)N

Canonical_SMILES N[C@H](Cc1ccccc1F)CC(=O)N1Cc2ccccc2C[C@H]1C(=O)N

InChI 1/C20H22FN3O2/c21-17-8-4-3-6-14(17)9-16(22)11-19(25)24-12-15-7-2-1-5-13(15)10-18(24)20(23)26/h1-8,16,18H,9-12,22H2,(H2,23,26)/f/h23H2

InChI_3D 1S/C20H22FN3O2/c21-17-8-4-3-6-14(17)9-16(22)11-19(25)24-12-15-7-2-1-5-13(15)10-18(24)20(23)26/h1-8,16,18H,9-12,22H2,(H2,23,26)/t16-,18+/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,7,6,8,18,15,19,16,9,11,10,20,12,17,14,13,26,23,22,21,25,24/F:m/rA:48cCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;;;s9;s10;s13s15;s11;s14;s18s19;s14s16s17;s13;s20;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s22;s22;s23;s23;/rC:;0,1.0089,0;8.6619,-2.0315,0;9.5335,-1.5412,0;.8707,-.4993,0;.8707,1.5185,0;7.7985,-1.5268,0;9.5418,-.536,0;1.7371,0,0;1.7414,1.0089,0;7.8069,-.5217,0;8.6785,-.0212,0;4.0691,-1.6554,0;4.3535,1.4968,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;6.9435,-.0171,0;5.2168,.9922,0;6.0802,.4875,0;3.4848,1.0014,0;5.0528,-1.835,0;6.5848,1.3509,0;3.4216,-2.4175,0;4.3588,2.4968,0;8.6868,.9788,0;-.4326,-.2506,0;-.4338,1.2576,0;8.6577,-2.5315,0;9.964,-1.7954,0;.8712,-.9993,0;.8707,2.0185,0;7.3638,-1.7739,0;9.9776,-.2909,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;7.1958,.4146,0;6.6912,-.4487,0;4.9645,.5605,0;5.4691,1.4238,0;5.8279,.0559,0;5.3765,-1.4539,0;5.2209,-2.3059,0;6.3371,1.7852,0;7.0848,1.3482,0;

Duplicates DB04578_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04578_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04578_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04578_p0.sdf

Formula	C₂₀H₂₂FN₃O₂
MW	355.41
InChIKey	OEVYDSSAPNIURZ-TWSYTRIPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.46
logP	2.8629
PSA	89.42
MR	100.173
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.22552
PM7_Total_Energy_ev	-4368.95843
PM7_Electronic_Energy_ev	-34624.96125
PM7_Dipole_Debye	3.50347
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.318
PM7_LUMO_Energy_ev	-0.175
PM7_COSMO_Area_square_ang	367.72
PM7_COSMO_Volue_cubic_ang	430.75
PM7_Electron_Affinity_ev	0.175
PM7_Ionization_Energy_ev	9.318
PM7_Energy_Gap_ev	9.143
PM7_Global_Hardness_ev	4.5715
PM7_Global_Softness_ev	0.21874658208465492
PM7_Chemical_Potential_ev	-4.7465
PM7_Electronigativity_ev	4.7465
PM7_Back_Donation_Energy_ev	-1.142875
PM7_Electrophilicity_ev	2.464099557038171
OPENEYE_Name	(3~{S})-2-[(3~{R})-3-amino-4-(2-fluorophenyl)butanoyl]-3,4-dihydro-1~{H}-isoquinoline-3-carboxamide
SMILES	c1ccc2c(c1)CC(N(C2)C(=O)CC(Cc3ccccc3F)N)C(=O)N
Canonical_SMILES	N[C@H](Cc1ccccc1F)CC(=O)N1Cc2ccccc2C[C@H]1C(=O)N
InChI	1/C20H22FN3O2/c21-17-8-4-3-6-14(17)9-16(22)11-19(25)24-12-15-7-2-1-5-13(15)10-18(24)20(23)26/h1-8,16,18H,9-12,22H2,(H2,23,26)/f/h23H2
InChI_3D	1S/C20H22FN3O2/c21-17-8-4-3-6-14(17)9-16(22)11-19(25)24-12-15-7-2-1-5-13(15)10-18(24)20(23)26/h1-8,16,18H,9-12,22H2,(H2,23,26)/t16-,18+/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,7,6,8,18,15,19,16,9,11,10,20,12,17,14,13,26,23,22,21,25,24/F:m/rA:48cCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;;;s9;s10;s13s15;s11;s14;s18s19;s14s16s17;s13;s20;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s22;s22;s23;s23;/rC:;0,1.0089,0;8.6619,-2.0315,0;9.5335,-1.5412,0;.8707,-.4993,0;.8707,1.5185,0;7.7985,-1.5268,0;9.5418,-.536,0;1.7371,0,0;1.7414,1.0089,0;7.8069,-.5217,0;8.6785,-.0212,0;4.0691,-1.6554,0;4.3535,1.4968,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;6.9435,-.0171,0;5.2168,.9922,0;6.0802,.4875,0;3.4848,1.0014,0;5.0528,-1.835,0;6.5848,1.3509,0;3.4216,-2.4175,0;4.3588,2.4968,0;8.6868,.9788,0;-.4326,-.2506,0;-.4338,1.2576,0;8.6577,-2.5315,0;9.964,-1.7954,0;.8712,-.9993,0;.8707,2.0185,0;7.3638,-1.7739,0;9.9776,-.2909,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;7.1958,.4146,0;6.6912,-.4487,0;4.9645,.5605,0;5.4691,1.4238,0;5.8279,.0559,0;5.3765,-1.4539,0;5.2209,-2.3059,0;6.3371,1.7852,0;7.0848,1.3482,0;
Duplicates	DB04578_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04578_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04578_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04578_p0.sdf