CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16262 (12960)

Formula C₂₉H₃₄FN₃O₄S

MW 539.67

InChIKey NHOUNZMCSIHKHJ-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.31

logP 7.2027

PSA 96.98

MR 150.449

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.17526

PM7_Total_Energy_ev -6403.43159

PM7_Electronic_Energy_ev -62525.10471

PM7_Dipole_Debye 2.62514

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.6

PM7_LUMO_Energy_ev -0.955

PM7_COSMO_Area_square_ang 520.11

PM7_COSMO_Volue_cubic_ang 651.47

PM7_Electron_Affinity_ev 0.955

PM7_Ionization_Energy_ev 8.6

PM7_Energy_Gap_ev 7.645

PM7_Global_Hardness_ev 3.8225

PM7_Global_Softness_ev 0.2616088947024199

PM7_Chemical_Potential_ev -4.7775

PM7_Electronigativity_ev 4.7775

PM7_Back_Donation_Energy_ev -0.955625

PM7_Electrophilicity_ev 2.985546926095487

OPENEYE_Name ~{N}-(benzenesulfonyl)-6-(3-fluoro-5-isobutoxy-phenyl)-2-[(4~{S})-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

SMILES c1ccc(cc1)S(=O)(=O)NC(=O)c2ccc(nc2N3CC(CC3(C)C)C)c4cc(cc(c4)F)OCC(C)C

Canonical_SMILES CC(COc1cc(F)cc(c1)c1ccc(c(n1)N1C[C@H](CC1(C)C)C)C(=O)NS(=O)(=O)c1ccccc1)C

InChI 1/C29H34FN3O4S/c1-19(2)18-37-23-14-21(13-22(30)15-23)26-12-11-25(27(31-26)33-17-20(3)16-29(33,4)5)28(34)32-38(35,36)24-9-7-6-8-10-24/h6-15,19-20H,16-18H2,1-5H3,(H,32,34)/f/h32H

InChI_3D 1S/C29H34FN3O4S/c1-19(2)18-37-23-14-21(13-22(30)15-23)26-12-11-25(27(31-26)33-17-20(3)16-29(33,4)5)28(34)32-38(35,36)24-9-7-6-8-10-24/h6-15,19-20H,16-18H2,1-5H3,(H,32,34)/t20-/m0/s1

AuxInfo 1/1/N:26,27,23,24,25,1,2,3,5,6,4,7,9,8,10,19,20,28,29,21,11,14,13,15,12,16,17,18,22,37,30,32,31,33,34,35,36,38/E:(1,2)(4,5)(7,8)(9,10)(35,36)/F:m/E:m/CRV:38.6/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;;d8s9;s4;s8d10;d9s10;d5s6;s7s11;d12;s12;;;s19s20;s19;s21;s22;s22;;;;s26s27s28;d16s17;s17s20s22;s18;d18;;;s13s28;s14;s15s32d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s32;/rC:5.2015,-3.014,0;5.2059,-2.014,0;4.3362,-3.5153,0;;4.3361,-1.5101,0;3.4664,-3.0114,0;-.8675,.4975,0;-1.7394,3.0002,0;-2.6048,1.4962,0;-3.4745,2.9975,0;-1.735,2.0001,0;.8675,.4975,0;-2.6047,3.5014,0;-3.4789,1.9924,0;3.4619,-2.0063,0;-.8675,1.5027,0;.8675,1.5027,0;1.7328,-.0038,0;3.4729,3.5767,0;3.3029,1.9637,0;3.9724,2.7086,0;2.495,3.3676,0;5.1436,1.4084,0;2.3135,5.1082,0;1.495,3.3705,0;-4.8369,4.6353,0;-5.2029,6.0013,0;-3.4708,5.0014,0;-4.3369,5.5013,0;0,2.0104,0;2.3856,2.3732,0;1.7313,-1.0038,0;2.5995,.495,0;3.0979,-.6397,0;2.0954,-2.3703,0;-2.6048,4.5014,0;-4.3442,1.4911,0;2.5966,-1.505,0;5.6342,-3.2646,0;5.6396,-1.7652,0;4.3362,-4.0153,0;0,-.5,0;4.3383,-1.0101,0;3.0338,-3.262,0;-1.3001,.2469,0;-1.3068,3.2508,0;-2.6025,.9962,0;-3.9072,3.2481,0;3.9297,3.7798,0;3.3182,4.0522,0;3.0528,1.5308,0;3.7075,1.6699,0;4.3771,3.0023,0;4.7721,1.0737,0;5.5151,1.743,0;5.4782,1.0369,0;2.8108,5.16,0;1.8162,5.0563,0;2.2617,5.6055,0;1.4965,3.8705,0;1.4936,2.8705,0;.995,3.3719,0;-4.4038,4.3853,0;-5.2699,4.8852,0;-5.0868,4.2022,0;-5.4529,5.5682,0;-4.953,6.4343,0;-5.636,6.2512,0;-3.2209,5.4344,0;-3.7208,4.5683,0;-4.0869,5.9343,0;1.298,-1.2531,0;

Duplicates DB16262

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16262.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16262.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16262.sdf

Formula	C₂₉H₃₄FN₃O₄S
MW	539.67
InChIKey	NHOUNZMCSIHKHJ-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.31
logP	7.2027
PSA	96.98
MR	150.449
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.17526
PM7_Total_Energy_ev	-6403.43159
PM7_Electronic_Energy_ev	-62525.10471
PM7_Dipole_Debye	2.62514
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.6
PM7_LUMO_Energy_ev	-0.955
PM7_COSMO_Area_square_ang	520.11
PM7_COSMO_Volue_cubic_ang	651.47
PM7_Electron_Affinity_ev	0.955
PM7_Ionization_Energy_ev	8.6
PM7_Energy_Gap_ev	7.645
PM7_Global_Hardness_ev	3.8225
PM7_Global_Softness_ev	0.2616088947024199
PM7_Chemical_Potential_ev	-4.7775
PM7_Electronigativity_ev	4.7775
PM7_Back_Donation_Energy_ev	-0.955625
PM7_Electrophilicity_ev	2.985546926095487
OPENEYE_Name	~{N}-(benzenesulfonyl)-6-(3-fluoro-5-isobutoxy-phenyl)-2-[(4~{S})-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
SMILES	c1ccc(cc1)S(=O)(=O)NC(=O)c2ccc(nc2N3CC(CC3(C)C)C)c4cc(cc(c4)F)OCC(C)C
Canonical_SMILES	CC(COc1cc(F)cc(c1)c1ccc(c(n1)N1C[C@H](CC1(C)C)C)C(=O)NS(=O)(=O)c1ccccc1)C
InChI	1/C29H34FN3O4S/c1-19(2)18-37-23-14-21(13-22(30)15-23)26-12-11-25(27(31-26)33-17-20(3)16-29(33,4)5)28(34)32-38(35,36)24-9-7-6-8-10-24/h6-15,19-20H,16-18H2,1-5H3,(H,32,34)/f/h32H
InChI_3D	1S/C29H34FN3O4S/c1-19(2)18-37-23-14-21(13-22(30)15-23)26-12-11-25(27(31-26)33-17-20(3)16-29(33,4)5)28(34)32-38(35,36)24-9-7-6-8-10-24/h6-15,19-20H,16-18H2,1-5H3,(H,32,34)/t20-/m0/s1
AuxInfo	1/1/N:26,27,23,24,25,1,2,3,5,6,4,7,9,8,10,19,20,28,29,21,11,14,13,15,12,16,17,18,22,37,30,32,31,33,34,35,36,38/E:(1,2)(4,5)(7,8)(9,10)(35,36)/F:m/E:m/CRV:38.6/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;;d8s9;s4;s8d10;d9s10;d5s6;s7s11;d12;s12;;;s19s20;s19;s21;s22;s22;;;;s26s27s28;d16s17;s17s20s22;s18;d18;;;s13s28;s14;s15s32d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s32;/rC:5.2015,-3.014,0;5.2059,-2.014,0;4.3362,-3.5153,0;;4.3361,-1.5101,0;3.4664,-3.0114,0;-.8675,.4975,0;-1.7394,3.0002,0;-2.6048,1.4962,0;-3.4745,2.9975,0;-1.735,2.0001,0;.8675,.4975,0;-2.6047,3.5014,0;-3.4789,1.9924,0;3.4619,-2.0063,0;-.8675,1.5027,0;.8675,1.5027,0;1.7328,-.0038,0;3.4729,3.5767,0;3.3029,1.9637,0;3.9724,2.7086,0;2.495,3.3676,0;5.1436,1.4084,0;2.3135,5.1082,0;1.495,3.3705,0;-4.8369,4.6353,0;-5.2029,6.0013,0;-3.4708,5.0014,0;-4.3369,5.5013,0;0,2.0104,0;2.3856,2.3732,0;1.7313,-1.0038,0;2.5995,.495,0;3.0979,-.6397,0;2.0954,-2.3703,0;-2.6048,4.5014,0;-4.3442,1.4911,0;2.5966,-1.505,0;5.6342,-3.2646,0;5.6396,-1.7652,0;4.3362,-4.0153,0;0,-.5,0;4.3383,-1.0101,0;3.0338,-3.262,0;-1.3001,.2469,0;-1.3068,3.2508,0;-2.6025,.9962,0;-3.9072,3.2481,0;3.9297,3.7798,0;3.3182,4.0522,0;3.0528,1.5308,0;3.7075,1.6699,0;4.3771,3.0023,0;4.7721,1.0737,0;5.5151,1.743,0;5.4782,1.0369,0;2.8108,5.16,0;1.8162,5.0563,0;2.2617,5.6055,0;1.4965,3.8705,0;1.4936,2.8705,0;.995,3.3719,0;-4.4038,4.3853,0;-5.2699,4.8852,0;-5.0868,4.2022,0;-5.4529,5.5682,0;-4.953,6.4343,0;-5.636,6.2512,0;-3.2209,5.4344,0;-3.7208,4.5683,0;-4.0869,5.9343,0;1.298,-1.2531,0;
Duplicates	DB16262
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16262.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16262.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16262.sdf