CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15143 (12265)

Formula C₁₈H₂₀FN₃O₄

MW 361.37

InChIKey JKDGKIBAOAFRPJ-JQHVODBVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.75

logP 2.6129

PSA 103.54

MR 96.5176

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.31637

PM7_Total_Energy_ev -4686.17321

PM7_Electronic_Energy_ev -35041.9744

PM7_Dipole_Debye 5.92461

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.875

PM7_LUMO_Energy_ev -1.357

PM7_COSMO_Area_square_ang 367.28

PM7_COSMO_Volue_cubic_ang 412.37

PM7_Electron_Affinity_ev 1.357

PM7_Ionization_Energy_ev 8.875

PM7_Energy_Gap_ev 7.518

PM7_Global_Hardness_ev 3.759

PM7_Global_Softness_ev 0.26602819898909286

PM7_Chemical_Potential_ev -5.116

PM7_Electronigativity_ev 5.116

PM7_Back_Donation_Energy_ev -0.93975

PM7_Electrophilicity_ev 3.481438680500133

OPENEYE_Name 1-[[(2~{S},3~{S},4~{S})-3-ethyl-4-fluoro-5-oxo-pyrrolidin-2-yl]methoxy]-7-methoxy-isoquinoline-6-carboxamide

SMILES c1cnc(c2c1cc(c(c2)OC)C(=O)N)OCC3C(C(C(=O)N3)F)CC

Canonical_SMILES CC[C@H]1[C@@H](COc2nccc3c2cc(OC)c(c3)C(=O)N)NC(=O)[C@H]1F

InChI 1/C18H20FN3O4/c1-3-10-13(22-17(24)15(10)19)8-26-18-11-7-14(25-2)12(16(20)23)6-9(11)4-5-21-18/h4-7,10,13,15H,3,8H2,1-2H3,(H2,20,23)(H,22,24)/f/h22H,20H2

InChI_3D 1S/C18H20FN3O4/c1-3-10-13(22-17(24)15(10)19)8-26-18-11-7-14(25-2)12(16(20)23)6-9(11)4-5-21-18/h4-7,10,13,15H,3,8H2,1-2H3,(H2,20,23)(H,22,24)/t10-,13+,15-/m0/s1

AuxInfo 1/1/N:15,16,17,1,4,2,3,18,5,13,6,7,14,8,12,11,10,9,26,21,19,20,23,22,24,25/F:m/rA:46cCCCCCCCCCCCCCCCCCCNNNOOOOFHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1d2;d3s5;s2;s3d7;s6;;s7;s10;s12;s13;;;s13s15;s14;s4d9;s10s14;s11;d10;d11;s8s16;s9s18;s12;s1;s2;s3;s4;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s20;s21;s21;/rC:2.6039,-.5053,0;.8707,-.4993,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;;0,1.0089,0;2.6125,1.5125,0;5.0074,5.5003,0;-.8653,-.5013,0;5.958,5.1901,0;5.954,4.1886,0;5.001,3.8805,0;6.5194,1.4973,0;-.8705,2.5063,0;6.3138,2.4759,0;3.4829,3.01,0;3.4848,1.0014,0;4.4134,4.6954,0;-.8638,-1.5013,0;4.7026,6.4527,0;-1.732,-.0025,0;-.8675,1.5063,0;2.6154,2.5125,0;6.9522,5.0824,0;2.6011,-1.0053,0;.8712,-.9993,0;.8707,2.0185,0;3.9121,-.2597,0;6.063,5.6789,0;6.4514,4.2392,0;5.2033,3.4233,0;6.0301,1.3945,0;7.0087,1.6001,0;6.6222,1.008,0;-1.3705,2.5048,0;-.3705,2.5078,0;-.8719,3.0063,0;5.8245,2.3731,0;6.8031,2.5787,0;3.2342,3.4437,0;3.7316,2.5762,0;3.9134,4.6981,0;-.4304,-1.7506,0;-1.2965,-1.7519,0;

Duplicates DB15143

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15143.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15143.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15143.sdf

Formula	C₁₈H₂₀FN₃O₄
MW	361.37
InChIKey	JKDGKIBAOAFRPJ-JQHVODBVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.75
logP	2.6129
PSA	103.54
MR	96.5176
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.31637
PM7_Total_Energy_ev	-4686.17321
PM7_Electronic_Energy_ev	-35041.9744
PM7_Dipole_Debye	5.92461
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.875
PM7_LUMO_Energy_ev	-1.357
PM7_COSMO_Area_square_ang	367.28
PM7_COSMO_Volue_cubic_ang	412.37
PM7_Electron_Affinity_ev	1.357
PM7_Ionization_Energy_ev	8.875
PM7_Energy_Gap_ev	7.518
PM7_Global_Hardness_ev	3.759
PM7_Global_Softness_ev	0.26602819898909286
PM7_Chemical_Potential_ev	-5.116
PM7_Electronigativity_ev	5.116
PM7_Back_Donation_Energy_ev	-0.93975
PM7_Electrophilicity_ev	3.481438680500133
OPENEYE_Name	1-[[(2~{S},3~{S},4~{S})-3-ethyl-4-fluoro-5-oxo-pyrrolidin-2-yl]methoxy]-7-methoxy-isoquinoline-6-carboxamide
SMILES	c1cnc(c2c1cc(c(c2)OC)C(=O)N)OCC3C(C(C(=O)N3)F)CC
Canonical_SMILES	CC[C@H]1[C@@H](COc2nccc3c2cc(OC)c(c3)C(=O)N)NC(=O)[C@H]1F
InChI	1/C18H20FN3O4/c1-3-10-13(22-17(24)15(10)19)8-26-18-11-7-14(25-2)12(16(20)23)6-9(11)4-5-21-18/h4-7,10,13,15H,3,8H2,1-2H3,(H2,20,23)(H,22,24)/f/h22H,20H2
InChI_3D	1S/C18H20FN3O4/c1-3-10-13(22-17(24)15(10)19)8-26-18-11-7-14(25-2)12(16(20)23)6-9(11)4-5-21-18/h4-7,10,13,15H,3,8H2,1-2H3,(H2,20,23)(H,22,24)/t10-,13+,15-/m0/s1
AuxInfo	1/1/N:15,16,17,1,4,2,3,18,5,13,6,7,14,8,12,11,10,9,26,21,19,20,23,22,24,25/F:m/rA:46cCCCCCCCCCCCCCCCCCCNNNOOOOFHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1d2;d3s5;s2;s3d7;s6;;s7;s10;s12;s13;;;s13s15;s14;s4d9;s10s14;s11;d10;d11;s8s16;s9s18;s12;s1;s2;s3;s4;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s20;s21;s21;/rC:2.6039,-.5053,0;.8707,-.4993,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;;0,1.0089,0;2.6125,1.5125,0;5.0074,5.5003,0;-.8653,-.5013,0;5.958,5.1901,0;5.954,4.1886,0;5.001,3.8805,0;6.5194,1.4973,0;-.8705,2.5063,0;6.3138,2.4759,0;3.4829,3.01,0;3.4848,1.0014,0;4.4134,4.6954,0;-.8638,-1.5013,0;4.7026,6.4527,0;-1.732,-.0025,0;-.8675,1.5063,0;2.6154,2.5125,0;6.9522,5.0824,0;2.6011,-1.0053,0;.8712,-.9993,0;.8707,2.0185,0;3.9121,-.2597,0;6.063,5.6789,0;6.4514,4.2392,0;5.2033,3.4233,0;6.0301,1.3945,0;7.0087,1.6001,0;6.6222,1.008,0;-1.3705,2.5048,0;-.3705,2.5078,0;-.8719,3.0063,0;5.8245,2.3731,0;6.8031,2.5787,0;3.2342,3.4437,0;3.7316,2.5762,0;3.9134,4.6981,0;-.4304,-1.7506,0;-1.2965,-1.7519,0;
Duplicates	DB15143
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15143.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15143.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15143.sdf