CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07323_p0 (6742)

Formula C₂₂H₂₅FN₂O₄S

MW 432.51

InChIKey CTZLIARLNXSXGL-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.87

logP 4.9321

PSA 95.09

MR 115.313

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.72022

PM7_Total_Energy_ev -5235.48277

PM7_Electronic_Energy_ev -45890.66645

PM7_Dipole_Debye 4.37854

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.751

PM7_LUMO_Energy_ev -0.837

PM7_COSMO_Area_square_ang 391.77

PM7_COSMO_Volue_cubic_ang 496.86

PM7_Electron_Affinity_ev 0.837

PM7_Ionization_Energy_ev 8.751

PM7_Energy_Gap_ev 7.914

PM7_Global_Hardness_ev 3.957

PM7_Global_Softness_ev 0.25271670457417234

PM7_Chemical_Potential_ev -4.794

PM7_Electronigativity_ev 4.794

PM7_Back_Donation_Energy_ev -0.98925

PM7_Electrophilicity_ev 2.9040227445034117

OPENEYE_Name 6-[[2-[(~{Z})-3-(dimethylamino)prop-1-enyl]-4-fluoro-phenyl]sulfonylamino]tetralin-5-carboxylic acid

SMILES c1cc(c(c2c1CCCC2)C(=O)O)NS(=O)(=O)c3ccc(cc3C=CCN(C)C)F

Canonical_SMILES CN(C/C=Cc1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2)C

InChI 1/C22H25FN2O4S/c1-25(2)13-5-7-16-14-17(23)10-12-20(16)30(28,29)24-19-11-9-15-6-3-4-8-18(15)21(19)22(26)27/h5,7,9-12,14,24H,3-4,6,8,13H2,1-2H3,(H,26,27)/f/h26H

InChI_3D 1S/C22H25FN2O4S/c1-25(2)13-5-7-16-14-17(23)10-12-20(16)30(28,29)24-19-11-9-15-6-3-4-8-18(15)21(19)22(26)27/h5,7,9-12,14,24H,3-4,6,8,13H2,1-2H3,(H,26,27)/b7-5-

AuxInfo 1/1/N:20,21,18,19,14,16,13,17,1,3,2,4,22,5,8,6,11,9,10,12,7,15,29,23,24,25,28,26,27,30/E:(1,2)(26,27)(28,29)/F:20,21,18,19,14,16,13,17,1,3,2,4,22,5,8,6,11,9,10,12,7,15,29,23,24,28,25,26,27,30/E:(1,2)(28,29)/CRV:30.6/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s5;;s1;s7d8;s2d7;s3d5;s4d6;s6;w13;s7;s8;s9;s16;s17s18;;;s14;s10;s20s21s22;d15;;;s15;s11;s12s23d26d27;s1;s2;s3;s4;s5;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s28;/rC:.8679,-.4978,0;;-4.989,.1111,0;-4.1199,.6162,0;-4.1171,-1.3889,0;-3.2481,-.8838,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;-4.9832,-.8889,0;-3.2451,.1213,0;-2.3821,-1.3839,0;-2.3821,-2.3839,0;.8679,2.5135,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;-.6502,-4.384,0;.2159,-2.884,0;-1.5161,-2.8839,0;-.8675,1.5032,0;-.6501,-3.384,0;1.7339,3.0135,0;-2.2345,1.8653,0;-1.2295,.1361,0;.0019,3.0135,0;-5.8478,-1.3914,0;-1.732,1.0007,0;.8677,-.9978,0;-.4327,-.2506,0;-5.4231,.3592,0;-4.1228,1.1162,0;-4.1164,-1.8889,0;-1.9491,-1.1339,0;-2.8152,-2.6339,0;2.925,-.8821,0;2.2825,-.882,0;2.2783,1.8942,0;2.922,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;-1.1502,-4.384,0;-.1502,-4.384,0;-.6502,-4.884,0;.4659,-3.3171,0;-.0341,-2.451,0;.6489,-2.6341,0;-1.7662,-3.3169,0;-1.2661,-2.4509,0;-.8689,2.0032,0;.0019,3.5135,0;

Duplicates DB07323_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07323_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07323_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07323_p0.sdf

Formula	C₂₂H₂₅FN₂O₄S
MW	432.51
InChIKey	CTZLIARLNXSXGL-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.87
logP	4.9321
PSA	95.09
MR	115.313
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.72022
PM7_Total_Energy_ev	-5235.48277
PM7_Electronic_Energy_ev	-45890.66645
PM7_Dipole_Debye	4.37854
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.751
PM7_LUMO_Energy_ev	-0.837
PM7_COSMO_Area_square_ang	391.77
PM7_COSMO_Volue_cubic_ang	496.86
PM7_Electron_Affinity_ev	0.837
PM7_Ionization_Energy_ev	8.751
PM7_Energy_Gap_ev	7.914
PM7_Global_Hardness_ev	3.957
PM7_Global_Softness_ev	0.25271670457417234
PM7_Chemical_Potential_ev	-4.794
PM7_Electronigativity_ev	4.794
PM7_Back_Donation_Energy_ev	-0.98925
PM7_Electrophilicity_ev	2.9040227445034117
OPENEYE_Name	6-[[2-[(~{Z})-3-(dimethylamino)prop-1-enyl]-4-fluoro-phenyl]sulfonylamino]tetralin-5-carboxylic acid
SMILES	c1cc(c(c2c1CCCC2)C(=O)O)NS(=O)(=O)c3ccc(cc3C=CCN(C)C)F
Canonical_SMILES	CN(C/C=Cc1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2)C
InChI	1/C22H25FN2O4S/c1-25(2)13-5-7-16-14-17(23)10-12-20(16)30(28,29)24-19-11-9-15-6-3-4-8-18(15)21(19)22(26)27/h5,7,9-12,14,24H,3-4,6,8,13H2,1-2H3,(H,26,27)/f/h26H
InChI_3D	1S/C22H25FN2O4S/c1-25(2)13-5-7-16-14-17(23)10-12-20(16)30(28,29)24-19-11-9-15-6-3-4-8-18(15)21(19)22(26)27/h5,7,9-12,14,24H,3-4,6,8,13H2,1-2H3,(H,26,27)/b7-5-
AuxInfo	1/1/N:20,21,18,19,14,16,13,17,1,3,2,4,22,5,8,6,11,9,10,12,7,15,29,23,24,25,28,26,27,30/E:(1,2)(26,27)(28,29)/F:20,21,18,19,14,16,13,17,1,3,2,4,22,5,8,6,11,9,10,12,7,15,29,23,24,28,25,26,27,30/E:(1,2)(28,29)/CRV:30.6/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s5;;s1;s7d8;s2d7;s3d5;s4d6;s6;w13;s7;s8;s9;s16;s17s18;;;s14;s10;s20s21s22;d15;;;s15;s11;s12s23d26d27;s1;s2;s3;s4;s5;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s28;/rC:.8679,-.4978,0;;-4.989,.1111,0;-4.1199,.6162,0;-4.1171,-1.3889,0;-3.2481,-.8838,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;-4.9832,-.8889,0;-3.2451,.1213,0;-2.3821,-1.3839,0;-2.3821,-2.3839,0;.8679,2.5135,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;-.6502,-4.384,0;.2159,-2.884,0;-1.5161,-2.8839,0;-.8675,1.5032,0;-.6501,-3.384,0;1.7339,3.0135,0;-2.2345,1.8653,0;-1.2295,.1361,0;.0019,3.0135,0;-5.8478,-1.3914,0;-1.732,1.0007,0;.8677,-.9978,0;-.4327,-.2506,0;-5.4231,.3592,0;-4.1228,1.1162,0;-4.1164,-1.8889,0;-1.9491,-1.1339,0;-2.8152,-2.6339,0;2.925,-.8821,0;2.2825,-.882,0;2.2783,1.8942,0;2.922,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;-1.1502,-4.384,0;-.1502,-4.384,0;-.6502,-4.884,0;.4659,-3.3171,0;-.0341,-2.451,0;.6489,-2.6341,0;-1.7662,-3.3169,0;-1.2661,-2.4509,0;-.8689,2.0032,0;.0019,3.5135,0;
Duplicates	DB07323_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07323_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07323_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07323_p0.sdf