CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15254 (12340)

Formula C₂₁H₁₈FN₅O₅S

MW 471.46

InChIKey LMMJFBMMJUMSJS-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.24

logP 4.2294

PSA 144.69

MR 117.833

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.45782

PM7_Total_Energy_ev -5870.08896

PM7_Electronic_Energy_ev -47810.00877

PM7_Dipole_Debye 4.60519

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.615

PM7_LUMO_Energy_ev -1.246

PM7_COSMO_Area_square_ang 429.38

PM7_COSMO_Volue_cubic_ang 497.35

PM7_Electron_Affinity_ev 1.246

PM7_Ionization_Energy_ev 9.615

PM7_Energy_Gap_ev 8.369

PM7_Global_Hardness_ev 4.1845

PM7_Global_Softness_ev 0.2389771776795316

PM7_Chemical_Potential_ev -5.4305

PM7_Electronigativity_ev 5.4305

PM7_Back_Donation_Energy_ev -1.046125

PM7_Electrophilicity_ev 3.5237579459911577

OPENEYE_Name 3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridyl]methyl]-4-methyl-7-pyrimidin-2-yloxy-chromen-2-one

SMILES c1cc(cc2c1c(c(c(=O)o2)Cc3ccnc(c3F)NS(=O)(=O)NC)C)Oc4ncccn4

Canonical_SMILES CNS(=O)(=O)Nc1nccc(c1F)Cc1c(=O)oc2c(c1C)ccc(c2)Oc1ncccn1

InChI 1/C21H18FN5O5S/c1-12-15-5-4-14(31-21-25-7-3-8-26-21)11-17(15)32-20(28)16(12)10-13-6-9-24-19(18(13)22)27-33(29,30)23-2/h3-9,11,23H,10H2,1-2H3,(H,24,27)/f/h27H

InChI_3D 1S/C21H18FN5O5S/c1-12-15-5-4-14(31-21-25-7-3-8-26-21)11-17(15)32-20(28)16(12)10-13-6-9-24-19(18(13)22)27-33(29,30)23-2/h3-9,11,23H,10H2,1-2H3,(H,24,27)

AuxInfo 1/1/N:19,20,3,2,1,4,6,7,8,21,5,16,10,12,9,17,11,13,14,18,15,32,26,22,23,24,25,27,28,29,31,30,33/E:(7,8)(25,26)(29,30)/F:m/E:m/CRV:33.6/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOFSHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s3;d4;s1;s4;s5d9;s2d5;d10;s13;;s9;d16;s17;s16;;s10s17;s8d14;s6d15;d7s15;s14;s20;d18;;;s11s18;s12s15;s13;s25s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s21;s25;s26;/rC:5.2029,1.0003,0;4.3378,1.503,0;;8.6773,-1.9956,0;3.4609,-.0057,0;0,1.0051,0;.8674,-.4976,0;9.5492,-2.4958,0;5.207,.0003,0;7.8141,-2.5005,0;4.3357,-.5044,0;3.4668,1.0001,0;7.8139,-3.5006,0;8.6859,-4.0008,0;1.7348,1.0051,0;6.075,-.4991,0;6.0792,-1.5054,0;5.2079,-2.0101,0;6.9396,.0034,0;10.4174,-7.0011,0;6.9467,-2.003,0;9.5579,-3.5009,0;.8674,1.5126,0;1.7348,0,0;8.6857,-5.0008,0;10.4176,-6.0011,0;5.2103,-3.0101,0;10.0518,-4.635,0;9.0515,-6.3668,0;4.3322,-1.5086,0;2.6023,1.5026,0;6.9486,-4.0017,0;9.5516,-5.5009,0;5.6358,1.2506,0;4.3384,2.003,0;-.4327,-.2506,0;8.6751,-1.4956,0;3.0278,-.2556,0;-.4337,1.2538,0;.8674,-.9976,0;9.9808,-2.2433,0;7.1909,-.4289,0;6.6884,.4357,0;7.3719,.2546,0;10.9174,-7.0011,0;9.9174,-7.001,0;10.4173,-7.5011,0;7.1954,-1.5693,0;6.6979,-2.4367,0;8.2526,-5.2507,0;10.8506,-5.7511,0;

Duplicates DB15254

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15254.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15254.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15254.sdf

Formula	C₂₁H₁₈FN₅O₅S
MW	471.46
InChIKey	LMMJFBMMJUMSJS-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.24
logP	4.2294
PSA	144.69
MR	117.833
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.45782
PM7_Total_Energy_ev	-5870.08896
PM7_Electronic_Energy_ev	-47810.00877
PM7_Dipole_Debye	4.60519
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.615
PM7_LUMO_Energy_ev	-1.246
PM7_COSMO_Area_square_ang	429.38
PM7_COSMO_Volue_cubic_ang	497.35
PM7_Electron_Affinity_ev	1.246
PM7_Ionization_Energy_ev	9.615
PM7_Energy_Gap_ev	8.369
PM7_Global_Hardness_ev	4.1845
PM7_Global_Softness_ev	0.2389771776795316
PM7_Chemical_Potential_ev	-5.4305
PM7_Electronigativity_ev	5.4305
PM7_Back_Donation_Energy_ev	-1.046125
PM7_Electrophilicity_ev	3.5237579459911577
OPENEYE_Name	3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridyl]methyl]-4-methyl-7-pyrimidin-2-yloxy-chromen-2-one
SMILES	c1cc(cc2c1c(c(c(=O)o2)Cc3ccnc(c3F)NS(=O)(=O)NC)C)Oc4ncccn4
Canonical_SMILES	CNS(=O)(=O)Nc1nccc(c1F)Cc1c(=O)oc2c(c1C)ccc(c2)Oc1ncccn1
InChI	1/C21H18FN5O5S/c1-12-15-5-4-14(31-21-25-7-3-8-26-21)11-17(15)32-20(28)16(12)10-13-6-9-24-19(18(13)22)27-33(29,30)23-2/h3-9,11,23H,10H2,1-2H3,(H,24,27)/f/h27H
InChI_3D	1S/C21H18FN5O5S/c1-12-15-5-4-14(31-21-25-7-3-8-26-21)11-17(15)32-20(28)16(12)10-13-6-9-24-19(18(13)22)27-33(29,30)23-2/h3-9,11,23H,10H2,1-2H3,(H,24,27)
AuxInfo	1/1/N:19,20,3,2,1,4,6,7,8,21,5,16,10,12,9,17,11,13,14,18,15,32,26,22,23,24,25,27,28,29,31,30,33/E:(7,8)(25,26)(29,30)/F:m/E:m/CRV:33.6/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOFSHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s3;d4;s1;s4;s5d9;s2d5;d10;s13;;s9;d16;s17;s16;;s10s17;s8d14;s6d15;d7s15;s14;s20;d18;;;s11s18;s12s15;s13;s25s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s21;s25;s26;/rC:5.2029,1.0003,0;4.3378,1.503,0;;8.6773,-1.9956,0;3.4609,-.0057,0;0,1.0051,0;.8674,-.4976,0;9.5492,-2.4958,0;5.207,.0003,0;7.8141,-2.5005,0;4.3357,-.5044,0;3.4668,1.0001,0;7.8139,-3.5006,0;8.6859,-4.0008,0;1.7348,1.0051,0;6.075,-.4991,0;6.0792,-1.5054,0;5.2079,-2.0101,0;6.9396,.0034,0;10.4174,-7.0011,0;6.9467,-2.003,0;9.5579,-3.5009,0;.8674,1.5126,0;1.7348,0,0;8.6857,-5.0008,0;10.4176,-6.0011,0;5.2103,-3.0101,0;10.0518,-4.635,0;9.0515,-6.3668,0;4.3322,-1.5086,0;2.6023,1.5026,0;6.9486,-4.0017,0;9.5516,-5.5009,0;5.6358,1.2506,0;4.3384,2.003,0;-.4327,-.2506,0;8.6751,-1.4956,0;3.0278,-.2556,0;-.4337,1.2538,0;.8674,-.9976,0;9.9808,-2.2433,0;7.1909,-.4289,0;6.6884,.4357,0;7.3719,.2546,0;10.9174,-7.0011,0;9.9174,-7.001,0;10.4173,-7.5011,0;7.1954,-1.5693,0;6.6979,-2.4367,0;8.2526,-5.2507,0;10.8506,-5.7511,0;
Duplicates	DB15254
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15254.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15254.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15254.sdf