CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11773 (9478)

Formula C₂₁H₁₉Cl₂FN₄O₄S

MW 513.37

InChIKey OGIAVRWXUPYGGC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.9

logP 4.6705

PSA 102.77

MR 126.163

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.83892

PM7_Total_Energy_ev -5936.70363

PM7_Electronic_Energy_ev -46746.70642

PM7_Dipole_Debye 2.57776

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.124

PM7_LUMO_Energy_ev -1.468

PM7_COSMO_Area_square_ang 467.3

PM7_COSMO_Volue_cubic_ang 533.19

PM7_Electron_Affinity_ev 1.468

PM7_Ionization_Energy_ev 9.124

PM7_Energy_Gap_ev 7.656

PM7_Global_Hardness_ev 3.828

PM7_Global_Softness_ev 0.2612330198537095

PM7_Chemical_Potential_ev -5.296

PM7_Electronigativity_ev 5.296

PM7_Back_Donation_Energy_ev -0.957

PM7_Electrophilicity_ev 3.6634817136886104

OPENEYE_Name 5-chloro-4-[[1-(5-chloropyrimidin-2-yl)-4-piperidyl]oxy]-1-(2-fluoro-4-methylsulfonyl-phenyl)pyridin-2-one

SMILES c1cc(cc(c1n2cc(c(cc2=O)OC3CCN(CC3)c4ncc(cn4)Cl)Cl)F)S(=O)(=O)C

Canonical_SMILES Clc1cnc(nc1)N1CCC(CC1)Oc1cc(=O)n(cc1Cl)c1ccc(cc1F)S(=O)(=O)C

InChI 1/C21H19Cl2FN4O4S/c1-33(30,31)15-2-3-18(17(24)8-15)28-12-16(23)19(9-20(28)29)32-14-4-6-27(7-5-14)21-25-10-13(22)11-26-21/h2-3,8-12,14H,4-7H2,1H3

InChI_3D 1S/C21H19Cl2FN4O4S/c1-33(30,31)15-2-3-18(17(24)8-15)28-12-16(23)19(9-20(28)29)32-14-4-6-27(7-5-14)21-25-10-13(22)11-26-21/h2-3,8-12,14H,4-7H2,1H3

AuxInfo 1/0/N:21,2,1,16,17,18,19,3,11,4,5,12,9,20,8,14,7,6,13,15,10,32,33,30,22,23,25,24,26,27,28,29,31/E:(4,5)(6,7)(10,11)(25,26)(30,31)/CRV:33.6/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFSClClHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s3d6;s2d3;d4s5;;;;d11;d12s13;s11;;;s16;s17;s16s17;;s4d10;d5s10;s6s12s15;s10s18s19;d15;;;s13s20;s7;s8s21d27d28;s9;s14;s1;s2;s3;s4;s5;s11;s12;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;/rC:9.6368,5.0843,0;10.2844,5.8531,0;8.9574,6.9709,0;0,1.0051,0;.8674,-.4976,0;8.6528,5.2627,0;8.3098,6.2021,0;9.948,6.8003,0;;1.7348,1.0051,0;7.6973,2.782,0;7.018,4.6685,0;6.7133,2.9604,0;6.3704,3.8998,0;8.3449,3.5508,0;3.4831,3.0078,0;4.3462,1.5027,0;2.6111,2.5077,0;3.4743,1.0026,0;4.3462,2.5028,0;11.2365,8.3299,0;.8674,1.5126,0;1.7348,0,0;8.0085,4.4979,0;2.6023,1.5026,0;9.3289,3.3723,0;11.3571,6.9209,0;9.8275,8.2094,0;6.069,2.1956,0;7.3251,6.3762,0;10.5923,7.5651,0;-.8653,-.5012,0;5.3856,4.0739,0;9.8062,4.6139,0;10.7764,5.7639,0;8.7859,7.4406,0;-.4337,1.2538,0;.8674,-.9976,0;7.8667,2.3115,0;6.8465,5.1382,0;3.8063,3.3893,0;3.1632,3.392,0;4.5163,1.0326,0;4.8387,1.5891,0;2.4424,2.9784,0;2.1181,2.4242,0;3.1533,.6193,0;3.7953,.6193,0;4.519,2.9719,0;11.6189,8.0078,0;10.8541,8.6521,0;11.5586,8.7123,0;

Duplicates DB11773

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11773.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11773.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11773.sdf

Formula	C₂₁H₁₉Cl₂FN₄O₄S
MW	513.37
InChIKey	OGIAVRWXUPYGGC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.9
logP	4.6705
PSA	102.77
MR	126.163
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.83892
PM7_Total_Energy_ev	-5936.70363
PM7_Electronic_Energy_ev	-46746.70642
PM7_Dipole_Debye	2.57776
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.124
PM7_LUMO_Energy_ev	-1.468
PM7_COSMO_Area_square_ang	467.3
PM7_COSMO_Volue_cubic_ang	533.19
PM7_Electron_Affinity_ev	1.468
PM7_Ionization_Energy_ev	9.124
PM7_Energy_Gap_ev	7.656
PM7_Global_Hardness_ev	3.828
PM7_Global_Softness_ev	0.2612330198537095
PM7_Chemical_Potential_ev	-5.296
PM7_Electronigativity_ev	5.296
PM7_Back_Donation_Energy_ev	-0.957
PM7_Electrophilicity_ev	3.6634817136886104
OPENEYE_Name	5-chloro-4-[[1-(5-chloropyrimidin-2-yl)-4-piperidyl]oxy]-1-(2-fluoro-4-methylsulfonyl-phenyl)pyridin-2-one
SMILES	c1cc(cc(c1n2cc(c(cc2=O)OC3CCN(CC3)c4ncc(cn4)Cl)Cl)F)S(=O)(=O)C
Canonical_SMILES	Clc1cnc(nc1)N1CCC(CC1)Oc1cc(=O)n(cc1Cl)c1ccc(cc1F)S(=O)(=O)C
InChI	1/C21H19Cl2FN4O4S/c1-33(30,31)15-2-3-18(17(24)8-15)28-12-16(23)19(9-20(28)29)32-14-4-6-27(7-5-14)21-25-10-13(22)11-26-21/h2-3,8-12,14H,4-7H2,1H3
InChI_3D	1S/C21H19Cl2FN4O4S/c1-33(30,31)15-2-3-18(17(24)8-15)28-12-16(23)19(9-20(28)29)32-14-4-6-27(7-5-14)21-25-10-13(22)11-26-21/h2-3,8-12,14H,4-7H2,1H3
AuxInfo	1/0/N:21,2,1,16,17,18,19,3,11,4,5,12,9,20,8,14,7,6,13,15,10,32,33,30,22,23,25,24,26,27,28,29,31/E:(4,5)(6,7)(10,11)(25,26)(30,31)/CRV:33.6/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFSClClHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s3d6;s2d3;d4s5;;;;d11;d12s13;s11;;;s16;s17;s16s17;;s4d10;d5s10;s6s12s15;s10s18s19;d15;;;s13s20;s7;s8s21d27d28;s9;s14;s1;s2;s3;s4;s5;s11;s12;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;/rC:9.6368,5.0843,0;10.2844,5.8531,0;8.9574,6.9709,0;0,1.0051,0;.8674,-.4976,0;8.6528,5.2627,0;8.3098,6.2021,0;9.948,6.8003,0;;1.7348,1.0051,0;7.6973,2.782,0;7.018,4.6685,0;6.7133,2.9604,0;6.3704,3.8998,0;8.3449,3.5508,0;3.4831,3.0078,0;4.3462,1.5027,0;2.6111,2.5077,0;3.4743,1.0026,0;4.3462,2.5028,0;11.2365,8.3299,0;.8674,1.5126,0;1.7348,0,0;8.0085,4.4979,0;2.6023,1.5026,0;9.3289,3.3723,0;11.3571,6.9209,0;9.8275,8.2094,0;6.069,2.1956,0;7.3251,6.3762,0;10.5923,7.5651,0;-.8653,-.5012,0;5.3856,4.0739,0;9.8062,4.6139,0;10.7764,5.7639,0;8.7859,7.4406,0;-.4337,1.2538,0;.8674,-.9976,0;7.8667,2.3115,0;6.8465,5.1382,0;3.8063,3.3893,0;3.1632,3.392,0;4.5163,1.0326,0;4.8387,1.5891,0;2.4424,2.9784,0;2.1181,2.4242,0;3.1533,.6193,0;3.7953,.6193,0;4.519,2.9719,0;11.6189,8.0078,0;10.8541,8.6521,0;11.5586,8.7123,0;
Duplicates	DB11773
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11773.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11773.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11773.sdf