CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04632_p7 (4945)

Formula C₂₄H₂₇FN₃O₄S

MW 472.55

InChIKey JHHBGNIRSUTQAS-DBVOOWECNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.83

logP 4.3

PSA 103.86

MR 130.487

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.32704

PM7_Total_Energy_ev -5687.17701

PM7_Electronic_Energy_ev -52629.37398

PM7_Dipole_Debye 13.8067

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.672

PM7_LUMO_Energy_ev -3.641

PM7_COSMO_Area_square_ang 411.75

PM7_COSMO_Volue_cubic_ang 548.44

PM7_Electron_Affinity_ev 3.641

PM7_Ionization_Energy_ev 11.672

PM7_Energy_Gap_ev 8.031

PM7_Global_Hardness_ev 4.0155

PM7_Global_Softness_ev 0.24903498941601296

PM7_Chemical_Potential_ev -7.6565

PM7_Electronigativity_ev 7.6565

PM7_Back_Donation_Energy_ev -1.003875

PM7_Electrophilicity_ev 7.299463609762172

OPENEYE_Name [1-[[3-(4-fluorophenoxy)phenyl]sulfamoyl]-4-piperidyl]-[(2-hydroxyphenyl)methyl]ammonium

SMILES c1ccc(c(c1)C[NH2+]C2CCN(CC2)S(=O)(=O)Nc3cccc(c3)Oc4ccc(cc4)F)O

Canonical_SMILES Fc1ccc(cc1)Oc1cccc(c1)NS(=O)(=O)N1CCC(CC1)[NH2+]Cc1ccccc1O

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/p+1/fC24H27FN3O4S/h26H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/CRV:33.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:4.0394,-3.4651,0;3.7019,-4.4065,0;3.2505,4.8829,0;3.3973,-2.6985,0;2.3823,4.3866,0;2.7123,-4.583,0;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;2.4077,-2.875,0;1.5155,4.8854,0;.8724,8.2742,0;2.3852,6.397,0;2.0602,-3.8182,0;-.8672,9.282,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.7656,-2.1083,0;0,2.0104,0;0,4.0104,0;1.1236,-1.3417,0;-1,3.0104,0;1,3.0104,0;1.0757,-3.9938,0;2.3867,7.397,0;-1.7325,9.7832,0;0,3.0104,0;4.5316,-3.3773,0;4.0246,-4.7884,0;3.6828,4.6316,0;3.568,-2.2285,0;2.3816,3.8866,0;2.5437,-5.0537,0;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;1.3823,-2.4294,0;2.149,-1.7873,0;-.433,4.2604,0;1.5069,-1.0206,0;.9057,-4.464,0;.7402,-1.6627,0;

Duplicates DB04632_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04632_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04632_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04632_p7.sdf

Formula	C₂₄H₂₇FN₃O₄S
MW	472.55
InChIKey	JHHBGNIRSUTQAS-DBVOOWECNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.83
logP	4.3
PSA	103.86
MR	130.487
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.32704
PM7_Total_Energy_ev	-5687.17701
PM7_Electronic_Energy_ev	-52629.37398
PM7_Dipole_Debye	13.8067
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.672
PM7_LUMO_Energy_ev	-3.641
PM7_COSMO_Area_square_ang	411.75
PM7_COSMO_Volue_cubic_ang	548.44
PM7_Electron_Affinity_ev	3.641
PM7_Ionization_Energy_ev	11.672
PM7_Energy_Gap_ev	8.031
PM7_Global_Hardness_ev	4.0155
PM7_Global_Softness_ev	0.24903498941601296
PM7_Chemical_Potential_ev	-7.6565
PM7_Electronigativity_ev	7.6565
PM7_Back_Donation_Energy_ev	-1.003875
PM7_Electrophilicity_ev	7.299463609762172
OPENEYE_Name	[1-[[3-(4-fluorophenoxy)phenyl]sulfamoyl]-4-piperidyl]-[(2-hydroxyphenyl)methyl]ammonium
SMILES	c1ccc(c(c1)C[NH2+]C2CCN(CC2)S(=O)(=O)Nc3cccc(c3)Oc4ccc(cc4)F)O
Canonical_SMILES	Fc1ccc(cc1)Oc1cccc(c1)NS(=O)(=O)N1CCC(CC1)[NH2+]Cc1ccccc1O
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/p+1/fC24H27FN3O4S/h26H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/CRV:33.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:4.0394,-3.4651,0;3.7019,-4.4065,0;3.2505,4.8829,0;3.3973,-2.6985,0;2.3823,4.3866,0;2.7123,-4.583,0;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;2.4077,-2.875,0;1.5155,4.8854,0;.8724,8.2742,0;2.3852,6.397,0;2.0602,-3.8182,0;-.8672,9.282,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.7656,-2.1083,0;0,2.0104,0;0,4.0104,0;1.1236,-1.3417,0;-1,3.0104,0;1,3.0104,0;1.0757,-3.9938,0;2.3867,7.397,0;-1.7325,9.7832,0;0,3.0104,0;4.5316,-3.3773,0;4.0246,-4.7884,0;3.6828,4.6316,0;3.568,-2.2285,0;2.3816,3.8866,0;2.5437,-5.0537,0;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;1.3823,-2.4294,0;2.149,-1.7873,0;-.433,4.2604,0;1.5069,-1.0206,0;.9057,-4.464,0;.7402,-1.6627,0;
Duplicates	DB04632_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04632_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04632_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04632_p7.sdf