CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04578_p7 (4885)

Formula C₂₀H₂₃FN₃O₂

MW 356.42

InChIKey OEVYDSSAPNIURZ-SPXCOXKJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.12

logP 1.4458

PSA 91.04

MR 101.43

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.81485

PM7_Total_Energy_ev -4376.40916

PM7_Electronic_Energy_ev -35238.61534

PM7_Dipole_Debye 9.78669

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.885

PM7_LUMO_Energy_ev -3.088

PM7_COSMO_Area_square_ang 364.68

PM7_COSMO_Volue_cubic_ang 431.16

PM7_Electron_Affinity_ev 3.088

PM7_Ionization_Energy_ev 11.885

PM7_Energy_Gap_ev 8.797

PM7_Global_Hardness_ev 4.3985

PM7_Global_Softness_ev 0.22735023303398885

PM7_Chemical_Potential_ev -7.4865

PM7_Electronigativity_ev 7.4865

PM7_Back_Donation_Energy_ev -1.099625

PM7_Electrophilicity_ev 6.37122681027623

OPENEYE_Name [(1~{R})-3-[(3~{S})-3-carbamoyl-3,4-dihydro-1~{H}-isoquinolin-2-yl]-1-[(2-fluorophenyl)methyl]-3-oxo-propyl]ammonium

SMILES c1ccc2c(c1)CC(N(C2)C(=O)CC(Cc3ccccc3F)[NH3+])C(=O)N

Canonical_SMILES [NH3+][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)/p+1/fC20H23FN3O2/h22H,23H2/q+1

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)/p+1/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:49cCCCCCCCCCCCCCCCCCCCCNNN+OOFHHHHHHHHHHHHHHHHHHHHHHH/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;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;5.4691,1.4238,0;4.9645,.5605,0;5.8279,.0559,0;5.3765,-1.4539,0;5.2209,-2.3059,0;6.1531,1.6032,0;7.0165,1.0986,0;6.8371,1.7826,0;

Duplicates DB04578_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04578_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04578_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04578_p7.sdf

Formula	C₂₀H₂₃FN₃O₂
MW	356.42
InChIKey	OEVYDSSAPNIURZ-SPXCOXKJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.12
logP	1.4458
PSA	91.04
MR	101.43
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.81485
PM7_Total_Energy_ev	-4376.40916
PM7_Electronic_Energy_ev	-35238.61534
PM7_Dipole_Debye	9.78669
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.885
PM7_LUMO_Energy_ev	-3.088
PM7_COSMO_Area_square_ang	364.68
PM7_COSMO_Volue_cubic_ang	431.16
PM7_Electron_Affinity_ev	3.088
PM7_Ionization_Energy_ev	11.885
PM7_Energy_Gap_ev	8.797
PM7_Global_Hardness_ev	4.3985
PM7_Global_Softness_ev	0.22735023303398885
PM7_Chemical_Potential_ev	-7.4865
PM7_Electronigativity_ev	7.4865
PM7_Back_Donation_Energy_ev	-1.099625
PM7_Electrophilicity_ev	6.37122681027623
OPENEYE_Name	[(1~{R})-3-[(3~{S})-3-carbamoyl-3,4-dihydro-1~{H}-isoquinolin-2-yl]-1-[(2-fluorophenyl)methyl]-3-oxo-propyl]ammonium
SMILES	c1ccc2c(c1)CC(N(C2)C(=O)CC(Cc3ccccc3F)[NH3+])C(=O)N
Canonical_SMILES	[NH3+][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)/p+1/fC20H23FN3O2/h22H,23H2/q+1
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)/p+1/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:49cCCCCCCCCCCCCCCCCCCCCNNN+OOFHHHHHHHHHHHHHHHHHHHHHHH/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;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;5.4691,1.4238,0;4.9645,.5605,0;5.8279,.0559,0;5.3765,-1.4539,0;5.2209,-2.3059,0;6.1531,1.6032,0;7.0165,1.0986,0;6.8371,1.7826,0;
Duplicates	DB04578_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04578_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04578_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04578_p7.sdf