CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07323_p7 (6743)

Formula C₂₂H₂₅FN₂O₄S

MW 432.51

InChIKey CTZLIARLNXSXGL-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 3

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 4.58

logP 3.515

PSA 96.29

MR 116.571

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.3961

PM7_Total_Energy_ev -5234.67708

PM7_Electronic_Energy_ev -46612.68521

PM7_Dipole_Debye 8.12687

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.315

PM7_LUMO_Energy_ev -0.902

PM7_COSMO_Area_square_ang 384.42

PM7_COSMO_Volue_cubic_ang 488.4

PM7_Electron_Affinity_ev 0.902

PM7_Ionization_Energy_ev 8.315

PM7_Energy_Gap_ev 7.413

PM7_Global_Hardness_ev 3.7065

PM7_Global_Softness_ev 0.26979630379063807

PM7_Chemical_Potential_ev -4.6085

PM7_Electronigativity_ev 4.6085

PM7_Back_Donation_Energy_ev -0.926625

PM7_Electrophilicity_ev 2.865003675974639

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

SMILES c1cc(c(c2c1CCCC2)C(=O)[O-])NS(=O)(=O)c3ccc(cc3C=CC[NH+](C)C)F

Canonical_SMILES C[NH+](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/h25H

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)/p+1/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:m/E:m/CRV:30.6/rA:55nCCCCCCCCCCCCCCCCCCCCCCNN+OOOO-FSHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:.8679,-.4978,0;;-4.9912,.8611,0;-4.1221,1.3662,0;-4.1193,-.6389,0;-3.2502,-.1338,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;-4.9854,-.1389,0;-3.2472,.8713,0;-1.7348,-1.0089,0;-1.7348,-2.0089,0;.8679,2.5135,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;-.5029,-3.875,0;.8632,-3.5091,0;-.8688,-2.509,0;-1.5181,1.8763,0;-.0028,-3.009,0;1.7339,3.0135,0;-2.8851,2.2384,0;-1.8801,.5092,0;.0019,3.0135,0;-5.8499,-.6414,0;-2.3826,1.3738,0;.8677,-.9978,0;-.4327,-.2506,0;-5.4253,1.1092,0;-4.125,1.8662,0;-4.1186,-1.1389,0;-1.3017,-.7589,0;-2.1678,-2.2589,0;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;-.9359,-3.625,0;-.0699,-4.125,0;-.7529,-4.308,0;.6132,-3.9421,0;1.1132,-3.0761,0;1.2962,-3.7591,0;-.6188,-2.076,0;-1.1188,-2.942,0;-1.5195,2.3763,0;.2472,-2.576,0;

Duplicates DB07323_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07323_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07323_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07323_p7.sdf

Formula	C₂₂H₂₅FN₂O₄S
MW	432.51
InChIKey	CTZLIARLNXSXGL-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	3
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	4.58
logP	3.515
PSA	96.29
MR	116.571
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.3961
PM7_Total_Energy_ev	-5234.67708
PM7_Electronic_Energy_ev	-46612.68521
PM7_Dipole_Debye	8.12687
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.315
PM7_LUMO_Energy_ev	-0.902
PM7_COSMO_Area_square_ang	384.42
PM7_COSMO_Volue_cubic_ang	488.4
PM7_Electron_Affinity_ev	0.902
PM7_Ionization_Energy_ev	8.315
PM7_Energy_Gap_ev	7.413
PM7_Global_Hardness_ev	3.7065
PM7_Global_Softness_ev	0.26979630379063807
PM7_Chemical_Potential_ev	-4.6085
PM7_Electronigativity_ev	4.6085
PM7_Back_Donation_Energy_ev	-0.926625
PM7_Electrophilicity_ev	2.865003675974639
OPENEYE_Name	6-[[2-[(~{Z})-3-(dimethylammonio)prop-1-enyl]-4-fluoro-phenyl]sulfonylamino]tetralin-5-carboxylate
SMILES	c1cc(c(c2c1CCCC2)C(=O)[O-])NS(=O)(=O)c3ccc(cc3C=CC[NH+](C)C)F
Canonical_SMILES	C[NH+](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/h25H
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)/p+1/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:m/E:m/CRV:30.6/rA:55nCCCCCCCCCCCCCCCCCCCCCCNN+OOOO-FSHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:.8679,-.4978,0;;-4.9912,.8611,0;-4.1221,1.3662,0;-4.1193,-.6389,0;-3.2502,-.1338,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;-4.9854,-.1389,0;-3.2472,.8713,0;-1.7348,-1.0089,0;-1.7348,-2.0089,0;.8679,2.5135,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;-.5029,-3.875,0;.8632,-3.5091,0;-.8688,-2.509,0;-1.5181,1.8763,0;-.0028,-3.009,0;1.7339,3.0135,0;-2.8851,2.2384,0;-1.8801,.5092,0;.0019,3.0135,0;-5.8499,-.6414,0;-2.3826,1.3738,0;.8677,-.9978,0;-.4327,-.2506,0;-5.4253,1.1092,0;-4.125,1.8662,0;-4.1186,-1.1389,0;-1.3017,-.7589,0;-2.1678,-2.2589,0;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;-.9359,-3.625,0;-.0699,-4.125,0;-.7529,-4.308,0;.6132,-3.9421,0;1.1132,-3.0761,0;1.2962,-3.7591,0;-.6188,-2.076,0;-1.1188,-2.942,0;-1.5195,2.3763,0;.2472,-2.576,0;
Duplicates	DB07323_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07323_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07323_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07323_p7.sdf