CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11922 (9646)

Formula C₁₉H₂₁ClFN₃O₄S

MW 441.91

InChIKey NGYNBSHYFOFVLS-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.8

logP 5.2184

PSA 115.91

MR 114.045

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.77732

PM7_Total_Energy_ev -5266.75655

PM7_Electronic_Energy_ev -41315.14022

PM7_Dipole_Debye 4.02443

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.028

PM7_LUMO_Energy_ev -1.13

PM7_COSMO_Area_square_ang 404.73

PM7_COSMO_Volue_cubic_ang 468.73

PM7_Electron_Affinity_ev 1.13

PM7_Ionization_Energy_ev 9.028

PM7_Energy_Gap_ev 7.898

PM7_Global_Hardness_ev 3.949

PM7_Global_Softness_ev 0.2532286654849329

PM7_Chemical_Potential_ev -5.079

PM7_Electronigativity_ev 5.079

PM7_Back_Donation_Energy_ev -0.98725

PM7_Electrophilicity_ev 3.2661738414788553

OPENEYE_Name 1-[4-chloro-2-hydroxy-3-[[(3~{S})-3-piperidyl]sulfonyl]phenyl]-3-(3-fluoro-2-methyl-phenyl)urea

SMILES c1cc(c(c(c1)F)C)NC(=O)Nc2ccc(c(c2O)S(=O)(=O)C3CCCNC3)Cl

Canonical_SMILES O=C(Nc1cccc(c1C)F)Nc1ccc(c(c1O)S(=O)(=O)[C@H]1CCCNC1)Cl

InChI 1/C19H21ClFN3O4S/c1-11-14(21)5-2-6-15(11)23-19(26)24-16-8-7-13(20)18(17(16)25)29(27,28)12-4-3-9-22-10-12/h2,5-8,12,22,25H,3-4,9-10H2,1H3,(H2,23,24,26)/f/h23-24H

InChI_3D 1S/C19H21ClFN3O4S/c1-11-14(21)5-2-6-15(11)23-19(26)24-16-8-7-13(20)18(17(16)25)29(27,28)12-4-3-9-22-10-12/h2,5-8,12,22,25H,3-4,9-10H2,1H3,(H2,23,24,26)/t12-/m0/s1

AuxInfo 1/1/N:19,1,14,15,4,2,5,3,16,17,6,18,12,10,7,8,9,11,13,29,27,20,21,22,26,23,24,25,28/E:(27,28)/F:m/E:m/CRV:29.6/rA:50cCCCCCCCCCCCCCCCCCCCNNNOOOOFSClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2d6;s3;d8;d4s6;s9;s5d11;;;s14;s14;;s15s17;s6;s16s17;s7s13;s8s13;d13;;;s9;s10;s11s18d24d25;s12;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s21;s22;s26;/rC:9.183,3.7298,0;8.1978,3.5585,0;5.5496,1.3275,0;9.5263,4.6746,0;5.2077,.3822,0;7.8956,5.2671,0;7.5523,4.3224,0;4.9031,2.0904,0;3.9181,1.9177,0;8.8844,5.448,0;3.5762,.9724,0;4.2193,.1999,0;6.2277,3.2064,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;7.2502,6.0309,0;0,2.0104,0;6.5679,4.1468,0;5.2433,3.0308,0;6.872,2.4416,0;2.7639,-.1853,0;2.4185,1.7847,0;3.2749,2.6834,0;9.2259,6.3879,0;2.5912,.7997,0;3.8791,-.7405,0;9.5041,3.3465,0;8.027,3.0886,0;6.0417,1.416,0;10.0189,4.7602,0;5.531,.0008,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;7.6321,6.3537,0;6.8683,5.7082,0;6.9275,6.4128,0;0,2.5104,0;6.2457,4.5291,0;4.9211,3.4132,0;3.4457,3.1533,0;

Duplicates DB11922

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11922.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11922.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11922.sdf

Formula	C₁₉H₂₁ClFN₃O₄S
MW	441.91
InChIKey	NGYNBSHYFOFVLS-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.8
logP	5.2184
PSA	115.91
MR	114.045
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.77732
PM7_Total_Energy_ev	-5266.75655
PM7_Electronic_Energy_ev	-41315.14022
PM7_Dipole_Debye	4.02443
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.028
PM7_LUMO_Energy_ev	-1.13
PM7_COSMO_Area_square_ang	404.73
PM7_COSMO_Volue_cubic_ang	468.73
PM7_Electron_Affinity_ev	1.13
PM7_Ionization_Energy_ev	9.028
PM7_Energy_Gap_ev	7.898
PM7_Global_Hardness_ev	3.949
PM7_Global_Softness_ev	0.2532286654849329
PM7_Chemical_Potential_ev	-5.079
PM7_Electronigativity_ev	5.079
PM7_Back_Donation_Energy_ev	-0.98725
PM7_Electrophilicity_ev	3.2661738414788553
OPENEYE_Name	1-[4-chloro-2-hydroxy-3-[[(3~{S})-3-piperidyl]sulfonyl]phenyl]-3-(3-fluoro-2-methyl-phenyl)urea
SMILES	c1cc(c(c(c1)F)C)NC(=O)Nc2ccc(c(c2O)S(=O)(=O)C3CCCNC3)Cl
Canonical_SMILES	O=C(Nc1cccc(c1C)F)Nc1ccc(c(c1O)S(=O)(=O)[C@H]1CCCNC1)Cl
InChI	1/C19H21ClFN3O4S/c1-11-14(21)5-2-6-15(11)23-19(26)24-16-8-7-13(20)18(17(16)25)29(27,28)12-4-3-9-22-10-12/h2,5-8,12,22,25H,3-4,9-10H2,1H3,(H2,23,24,26)/f/h23-24H
InChI_3D	1S/C19H21ClFN3O4S/c1-11-14(21)5-2-6-15(11)23-19(26)24-16-8-7-13(20)18(17(16)25)29(27,28)12-4-3-9-22-10-12/h2,5-8,12,22,25H,3-4,9-10H2,1H3,(H2,23,24,26)/t12-/m0/s1
AuxInfo	1/1/N:19,1,14,15,4,2,5,3,16,17,6,18,12,10,7,8,9,11,13,29,27,20,21,22,26,23,24,25,28/E:(27,28)/F:m/E:m/CRV:29.6/rA:50cCCCCCCCCCCCCCCCCCCCNNNOOOOFSClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2d6;s3;d8;d4s6;s9;s5d11;;;s14;s14;;s15s17;s6;s16s17;s7s13;s8s13;d13;;;s9;s10;s11s18d24d25;s12;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s21;s22;s26;/rC:9.183,3.7298,0;8.1978,3.5585,0;5.5496,1.3275,0;9.5263,4.6746,0;5.2077,.3822,0;7.8956,5.2671,0;7.5523,4.3224,0;4.9031,2.0904,0;3.9181,1.9177,0;8.8844,5.448,0;3.5762,.9724,0;4.2193,.1999,0;6.2277,3.2064,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;7.2502,6.0309,0;0,2.0104,0;6.5679,4.1468,0;5.2433,3.0308,0;6.872,2.4416,0;2.7639,-.1853,0;2.4185,1.7847,0;3.2749,2.6834,0;9.2259,6.3879,0;2.5912,.7997,0;3.8791,-.7405,0;9.5041,3.3465,0;8.027,3.0886,0;6.0417,1.416,0;10.0189,4.7602,0;5.531,.0008,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;7.6321,6.3537,0;6.8683,5.7082,0;6.9275,6.4128,0;0,2.5104,0;6.2457,4.5291,0;4.9211,3.4132,0;3.4457,3.1533,0;
Duplicates	DB11922
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11922.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11922.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11922.sdf