CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11999_p0 (9727)

Formula C₁₈H₁₉N₅O₄S

MW 401.44

InChIKey XZAFZXJXZHRNAQ-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.72

logP 1.4193

PSA 137.82

MR 108.114

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.27138

PM7_Total_Energy_ev -4754.45091

PM7_Electronic_Energy_ev -38213.44842

PM7_Dipole_Debye 10.51876

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.974

PM7_LUMO_Energy_ev -1.484

PM7_COSMO_Area_square_ang 387.57

PM7_COSMO_Volue_cubic_ang 448.29

PM7_Electron_Affinity_ev 1.484

PM7_Ionization_Energy_ev 8.974

PM7_Energy_Gap_ev 7.49

PM7_Global_Hardness_ev 3.745

PM7_Global_Softness_ev 0.26702269692923897

PM7_Chemical_Potential_ev -5.229

PM7_Electronigativity_ev 5.229

PM7_Back_Donation_Energy_ev -0.93625

PM7_Electrophilicity_ev 3.650526168224299

OPENEYE_Name 7-[(3~{S},4~{S})-3-methoxy-4-(methylamino)pyrrolidin-1-yl]-4-oxo-1-thiazol-2-yl-1,8-naphthyridine-3-carboxylic acid

SMILES c1cc(nc2c1c(=O)c(cn2c3nccs3)C(=O)O)N4CC(C(C4)OC)NC

Canonical_SMILES CN[C@H]1CN(C[C@@H]1OC)c1ccc2c(n1)n(cc(c2=O)C(=O)O)c1nccs1

InChI 1/C18H19N5O4S/c1-19-12-8-22(9-13(12)27-2)14-4-3-10-15(24)11(17(25)26)7-23(16(10)21-14)18-20-5-6-28-18/h3-7,12-13,19H,8-9H2,1-2H3,(H,25,26)/f/h25H

InChI_3D 1S/C18H19N5O4S/c1-19-12-8-22(9-13(12)27-2)14-4-3-10-15(24)11(17(25)26)7-23(16(10)21-14)18-20-5-6-28-18/h3-7,12-13,19H,8-9H2,1-2H3,(H,25,26)/t12-,13-/m0/s1

AuxInfo 1/1/N:17,18,1,2,3,4,9,13,14,5,11,15,16,6,10,7,12,8,23,19,20,22,21,24,25,26,27,28/E:(25,26)/F:17,18,1,2,3,4,9,13,14,5,11,15,16,6,10,7,12,8,23,19,20,22,21,24,26,25,27,28/rA:47cCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;d5;;;s5;d9s10;s11;;;s13;s14s15;;;s3d8;d6s7;s7s8s9;s6s13s14;s15s17;d10;d12;s12;s16s18;s4s8;s1;s2;s3;s4;s9;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s23;s26;/rC:.8707,-.4993,0;;2.1183,4.0563,0;3.1183,4.052,0;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;2.6154,2.5125,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;-2.4316,1.4716,0;-1.628,2.878,0;-3.106,2.2099,0;-2.6091,3.0794,0;-5.4386,2.8193,0;-2.0027,4.9853,0;1.8074,3.1044,0;.8707,1.5185,0;2.6125,1.5125,0;-1.5181,1.8794,0;-4.5272,3.2309,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;-2.3059,4.0324,0;3.4292,3.1013,0;.8712,-.9993,0;-.4326,-.2506,0;1.8256,4.4616,0;3.4127,4.4562,0;3.9191,1.2491,0;-2.8346,1.1756,0;-2.1803,1.0393,0;-1.128,2.8807,0;-1.5788,3.3755,0;-3.4382,1.8362,0;-3.067,3.2804,0;-5.2328,2.3636,0;-5.8943,2.6134,0;-5.6444,3.2749,0;-1.5262,4.8337,0;-2.4792,5.1369,0;-1.8511,5.4617,0;-4.4776,3.7284,0;5.6441,-.2694,0;

Duplicates DB11999_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11999_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11999_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11999_p0.sdf

Formula	C₁₈H₁₉N₅O₄S
MW	401.44
InChIKey	XZAFZXJXZHRNAQ-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.72
logP	1.4193
PSA	137.82
MR	108.114
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.27138
PM7_Total_Energy_ev	-4754.45091
PM7_Electronic_Energy_ev	-38213.44842
PM7_Dipole_Debye	10.51876
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.974
PM7_LUMO_Energy_ev	-1.484
PM7_COSMO_Area_square_ang	387.57
PM7_COSMO_Volue_cubic_ang	448.29
PM7_Electron_Affinity_ev	1.484
PM7_Ionization_Energy_ev	8.974
PM7_Energy_Gap_ev	7.49
PM7_Global_Hardness_ev	3.745
PM7_Global_Softness_ev	0.26702269692923897
PM7_Chemical_Potential_ev	-5.229
PM7_Electronigativity_ev	5.229
PM7_Back_Donation_Energy_ev	-0.93625
PM7_Electrophilicity_ev	3.650526168224299
OPENEYE_Name	7-[(3~{S},4~{S})-3-methoxy-4-(methylamino)pyrrolidin-1-yl]-4-oxo-1-thiazol-2-yl-1,8-naphthyridine-3-carboxylic acid
SMILES	c1cc(nc2c1c(=O)c(cn2c3nccs3)C(=O)O)N4CC(C(C4)OC)NC
Canonical_SMILES	CN[C@H]1CN(C[C@@H]1OC)c1ccc2c(n1)n(cc(c2=O)C(=O)O)c1nccs1
InChI	1/C18H19N5O4S/c1-19-12-8-22(9-13(12)27-2)14-4-3-10-15(24)11(17(25)26)7-23(16(10)21-14)18-20-5-6-28-18/h3-7,12-13,19H,8-9H2,1-2H3,(H,25,26)/f/h25H
InChI_3D	1S/C18H19N5O4S/c1-19-12-8-22(9-13(12)27-2)14-4-3-10-15(24)11(17(25)26)7-23(16(10)21-14)18-20-5-6-28-18/h3-7,12-13,19H,8-9H2,1-2H3,(H,25,26)/t12-,13-/m0/s1
AuxInfo	1/1/N:17,18,1,2,3,4,9,13,14,5,11,15,16,6,10,7,12,8,23,19,20,22,21,24,25,26,27,28/E:(25,26)/F:17,18,1,2,3,4,9,13,14,5,11,15,16,6,10,7,12,8,23,19,20,22,21,24,26,25,27,28/rA:47cCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;d5;;;s5;d9s10;s11;;;s13;s14s15;;;s3d8;d6s7;s7s8s9;s6s13s14;s15s17;d10;d12;s12;s16s18;s4s8;s1;s2;s3;s4;s9;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s23;s26;/rC:.8707,-.4993,0;;2.1183,4.0563,0;3.1183,4.052,0;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;2.6154,2.5125,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;-2.4316,1.4716,0;-1.628,2.878,0;-3.106,2.2099,0;-2.6091,3.0794,0;-5.4386,2.8193,0;-2.0027,4.9853,0;1.8074,3.1044,0;.8707,1.5185,0;2.6125,1.5125,0;-1.5181,1.8794,0;-4.5272,3.2309,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;-2.3059,4.0324,0;3.4292,3.1013,0;.8712,-.9993,0;-.4326,-.2506,0;1.8256,4.4616,0;3.4127,4.4562,0;3.9191,1.2491,0;-2.8346,1.1756,0;-2.1803,1.0393,0;-1.128,2.8807,0;-1.5788,3.3755,0;-3.4382,1.8362,0;-3.067,3.2804,0;-5.2328,2.3636,0;-5.8943,2.6134,0;-5.6444,3.2749,0;-1.5262,4.8337,0;-2.4792,5.1369,0;-1.8511,5.4617,0;-4.4776,3.7284,0;5.6441,-.2694,0;
Duplicates	DB11999_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11999_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11999_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11999_p0.sdf