CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04632_p0 (4944)

Formula C₂₄H₂₆FN₃O₄S

MW 471.55

InChIKey JHHBGNIRSUTQAS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.17

logP 5.7171

PSA 99.28

MR 129.229

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.80173

PM7_Total_Energy_ev -5679.92244

PM7_Electronic_Energy_ev -51302.83157

PM7_Dipole_Debye 4.90374

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.208

PM7_LUMO_Energy_ev -0.297

PM7_COSMO_Area_square_ang 416.22

PM7_COSMO_Volue_cubic_ang 555.31

PM7_Electron_Affinity_ev 0.297

PM7_Ionization_Energy_ev 9.208

PM7_Energy_Gap_ev 8.911

PM7_Global_Hardness_ev 4.4555

PM7_Global_Softness_ev 0.22444170126809562

PM7_Chemical_Potential_ev -4.7525

PM7_Electronigativity_ev 4.7525

PM7_Back_Donation_Energy_ev -1.113875

PM7_Electrophilicity_ev 2.5346488890135785

OPENEYE_Name ~{N}-[3-(4-fluorophenoxy)phenyl]-4-[(2-hydroxyphenyl)methylamino]piperidine-1-sulfonamide

SMILES c1ccc(c(c1)CNC2CCN(CC2)S(=O)(=O)Nc3cccc(c3)Oc4ccc(cc4)F)O

Canonical_SMILES Fc1ccc(cc1)Oc1cccc(c1)NS(=O)(=O)N1CCC(CC1)NCc1ccccc1O

InChI 1/C24H26FN3O4S/c25-19-8-10-22(11-9-19)32-23-6-3-5-21(16-23)27-33(30,31)28-14-12-20(13-15-28)26-17-18-4-1-2-7-24(18)29/h1-11,16,20,26-27,29H,12-15,17H2

InChI_3D 1S/C24H26FN3O4S/c25-19-8-10-22(11-9-19)32-23-6-3-5-21(16-23)27-33(30,31)28-14-12-20(13-15-28)26-17-18-4-1-2-7-24(18)29/h1-11,16,20,26-27,29H,12-15,17H2

AuxInfo 1/0/N:1,2,3,4,5,7,6,10,11,8,9,19,20,21,22,12,24,13,18,23,14,15,16,17,32,27,26,25,30,28,29,31,33/E:(8,9)(10,11)(12,13)(14,15)(30,31)/CRV:33.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;;d8;s9;;d4;s5d12;s8d9;d7s12;d6s13;s10d11;;;s19;s20;s19s20;s13;s21s22;s14;s23s24;;;s17;s15s16;s18;s25s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s26;s27;s30;/rC:-.8959,-4.3304,0;-.2583,-5.1009,0;3.2505,4.8829,0;-.5529,-3.3911,0;2.3823,4.3866,0;.7323,-4.9302,0;3.252,5.8881,0;.8768,9.2743,0;.0071,7.773,0;.007,9.7781,0;-.8627,8.2768,0;1.517,5.8906,0;.4377,-3.2204,0;1.5155,4.8854,0;.8724,8.2742,0;2.3852,6.397,0;1.0853,-3.9891,0;-.8672,9.282,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.7807,-2.281,0;0,2.0104,0;0,4.0104,0;1.1236,-1.3417,0;-1,3.0104,0;1,3.0104,0;2.0708,-3.8193,0;2.3867,7.397,0;-1.7325,9.7832,0;0,3.0104,0;-1.3886,-4.4153,0;-.4318,-5.5698,0;3.6828,4.6316,0;-.8733,-3.0072,0;2.3816,3.8866,0;1.0511,-5.3154,0;3.6861,6.1362,0;1.3105,9.523,0;.0071,7.273,0;.0092,10.2781,0;-1.2953,8.0262,0;1.0836,6.1399,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;1.2503,-2.4525,0;.311,-2.1096,0;-.433,4.2604,0;1.6161,-1.2553,0;2.3907,-4.2036,0;

Duplicates DB04632_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04632_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04632_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04632_p0.sdf

Formula	C₂₄H₂₆FN₃O₄S
MW	471.55
InChIKey	JHHBGNIRSUTQAS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.17
logP	5.7171
PSA	99.28
MR	129.229
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.80173
PM7_Total_Energy_ev	-5679.92244
PM7_Electronic_Energy_ev	-51302.83157
PM7_Dipole_Debye	4.90374
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.208
PM7_LUMO_Energy_ev	-0.297
PM7_COSMO_Area_square_ang	416.22
PM7_COSMO_Volue_cubic_ang	555.31
PM7_Electron_Affinity_ev	0.297
PM7_Ionization_Energy_ev	9.208
PM7_Energy_Gap_ev	8.911
PM7_Global_Hardness_ev	4.4555
PM7_Global_Softness_ev	0.22444170126809562
PM7_Chemical_Potential_ev	-4.7525
PM7_Electronigativity_ev	4.7525
PM7_Back_Donation_Energy_ev	-1.113875
PM7_Electrophilicity_ev	2.5346488890135785
OPENEYE_Name	~{N}-[3-(4-fluorophenoxy)phenyl]-4-[(2-hydroxyphenyl)methylamino]piperidine-1-sulfonamide
SMILES	c1ccc(c(c1)CNC2CCN(CC2)S(=O)(=O)Nc3cccc(c3)Oc4ccc(cc4)F)O
Canonical_SMILES	Fc1ccc(cc1)Oc1cccc(c1)NS(=O)(=O)N1CCC(CC1)NCc1ccccc1O
InChI	1/C24H26FN3O4S/c25-19-8-10-22(11-9-19)32-23-6-3-5-21(16-23)27-33(30,31)28-14-12-20(13-15-28)26-17-18-4-1-2-7-24(18)29/h1-11,16,20,26-27,29H,12-15,17H2
InChI_3D	1S/C24H26FN3O4S/c25-19-8-10-22(11-9-19)32-23-6-3-5-21(16-23)27-33(30,31)28-14-12-20(13-15-28)26-17-18-4-1-2-7-24(18)29/h1-11,16,20,26-27,29H,12-15,17H2
AuxInfo	1/0/N:1,2,3,4,5,7,6,10,11,8,9,19,20,21,22,12,24,13,18,23,14,15,16,17,32,27,26,25,30,28,29,31,33/E:(8,9)(10,11)(12,13)(14,15)(30,31)/CRV:33.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;;d8;s9;;d4;s5d12;s8d9;d7s12;d6s13;s10d11;;;s19;s20;s19s20;s13;s21s22;s14;s23s24;;;s17;s15s16;s18;s25s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s26;s27;s30;/rC:-.8959,-4.3304,0;-.2583,-5.1009,0;3.2505,4.8829,0;-.5529,-3.3911,0;2.3823,4.3866,0;.7323,-4.9302,0;3.252,5.8881,0;.8768,9.2743,0;.0071,7.773,0;.007,9.7781,0;-.8627,8.2768,0;1.517,5.8906,0;.4377,-3.2204,0;1.5155,4.8854,0;.8724,8.2742,0;2.3852,6.397,0;1.0853,-3.9891,0;-.8672,9.282,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.7807,-2.281,0;0,2.0104,0;0,4.0104,0;1.1236,-1.3417,0;-1,3.0104,0;1,3.0104,0;2.0708,-3.8193,0;2.3867,7.397,0;-1.7325,9.7832,0;0,3.0104,0;-1.3886,-4.4153,0;-.4318,-5.5698,0;3.6828,4.6316,0;-.8733,-3.0072,0;2.3816,3.8866,0;1.0511,-5.3154,0;3.6861,6.1362,0;1.3105,9.523,0;.0071,7.273,0;.0092,10.2781,0;-1.2953,8.0262,0;1.0836,6.1399,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;1.2503,-2.4525,0;.311,-2.1096,0;-.433,4.2604,0;1.6161,-1.2553,0;2.3907,-4.2036,0;
Duplicates	DB04632_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04632_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04632_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04632_p0.sdf