CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07429 (6875)

Formula C₁₈H₁₉BrN₂O₅S

MW 455.32

InChIKey VNOMZKMKBNFCMC-ARKZRILENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.25

logP 4.5839

PSA 112.16

MR 105.727

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.68934

PM7_Total_Energy_ev -4715.58611

PM7_Electronic_Energy_ev -37442.49175

PM7_Dipole_Debye 5.45726

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.407

PM7_LUMO_Energy_ev -1.192

PM7_COSMO_Area_square_ang 377.02

PM7_COSMO_Volue_cubic_ang 462.58

PM7_Electron_Affinity_ev 1.192

PM7_Ionization_Energy_ev 9.407

PM7_Energy_Gap_ev 8.215

PM7_Global_Hardness_ev 4.1075

PM7_Global_Softness_ev 0.24345709068776628

PM7_Chemical_Potential_ev -5.2995

PM7_Electronigativity_ev 5.2995

PM7_Back_Donation_Energy_ev -1.026875

PM7_Electrophilicity_ev 3.418709707851491

OPENEYE_Name 2-[[4-bromo-3-(diethylsulfamoyl)benzoyl]amino]benzoic acid

SMILES c1ccc(c(c1)C(=O)O)NC(=O)c2ccc(c(c2)S(=O)(=O)N(CC)CC)Br

Canonical_SMILES CCN(S(=O)(=O)c1cc(ccc1Br)C(=O)Nc1ccccc1C(=O)O)CC

InChI 1/C18H19BrN2O5S/c1-3-21(4-2)27(25,26)16-11-12(9-10-14(16)19)17(22)20-15-8-6-5-7-13(15)18(23)24/h5-11H,3-4H2,1-2H3,(H,20,22)(H,23,24)/f/h20,23H

InChI_3D 1S/C18H19BrN2O5S/c1-3-21(4-2)27(25,26)16-11-12(9-10-14(16)19)17(22)20-15-8-6-5-7-13(15)18(23)24/h5-11H,3-4H2,1-2H3,(H,20,22)(H,23,24)

AuxInfo 1/1/N:15,16,17,18,1,2,3,5,4,6,7,8,9,12,10,11,13,14,27,19,20,21,22,25,23,24,26/E:(1,2)(3,4)(23,24)(25,26)/F:15,16,17,18,1,2,3,5,4,6,7,8,9,12,10,11,13,14,27,19,20,21,25,22,23,24,26/E:(1,2)(3,4)(25,26)/CRV:27.6/rA:46nCCCCCCCCCCCCCCCCCCNNOOOOOSBrHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s4d7;d3;d5s9;s7;s6d11;s8;s9;;;s15;s16;s10s13;s17s18;d13;d14;;;s14;s11s20d23d24;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.7335,5.0079,0;-.8675,1.5027,0;-1.7335,6.0131,0;.0015,5.0079,0;-.866,4.5104,0;.8675,1.5027,0;0,2.0104,0;.0015,6.0131,0;-.866,6.5208,0;-.866,3.5104,0;1.735,2.0001,0;1.7424,9.008,0;3.4656,6.0029,0;1.7394,8.008,0;2.601,6.5054,0;0,3.0104,0;1.7365,7.008,0;-1.7321,3.0104,0;2.5995,1.4976,0;.3715,7.378,0;1.3664,5.643,0;1.7379,3.0001,0;.869,6.5105,0;-.866,7.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1662,4.7573,0;-1.3012,1.7514,0;-2.1673,6.2618,0;.4341,4.7573,0;1.2424,9.0095,0;2.2424,9.0065,0;1.7438,9.508,0;3.7168,6.4352,0;3.2143,5.5706,0;3.8978,5.7516,0;2.2394,8.0065,0;1.2394,8.0095,0;2.3497,6.0732,0;2.8523,6.9377,0;.433,3.2604,0;2.1717,3.2489,0;

Duplicates DB07429

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07429.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07429.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07429.sdf

Formula	C₁₈H₁₉BrN₂O₅S
MW	455.32
InChIKey	VNOMZKMKBNFCMC-ARKZRILENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.25
logP	4.5839
PSA	112.16
MR	105.727
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.68934
PM7_Total_Energy_ev	-4715.58611
PM7_Electronic_Energy_ev	-37442.49175
PM7_Dipole_Debye	5.45726
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.407
PM7_LUMO_Energy_ev	-1.192
PM7_COSMO_Area_square_ang	377.02
PM7_COSMO_Volue_cubic_ang	462.58
PM7_Electron_Affinity_ev	1.192
PM7_Ionization_Energy_ev	9.407
PM7_Energy_Gap_ev	8.215
PM7_Global_Hardness_ev	4.1075
PM7_Global_Softness_ev	0.24345709068776628
PM7_Chemical_Potential_ev	-5.2995
PM7_Electronigativity_ev	5.2995
PM7_Back_Donation_Energy_ev	-1.026875
PM7_Electrophilicity_ev	3.418709707851491
OPENEYE_Name	2-[[4-bromo-3-(diethylsulfamoyl)benzoyl]amino]benzoic acid
SMILES	c1ccc(c(c1)C(=O)O)NC(=O)c2ccc(c(c2)S(=O)(=O)N(CC)CC)Br
Canonical_SMILES	CCN(S(=O)(=O)c1cc(ccc1Br)C(=O)Nc1ccccc1C(=O)O)CC
InChI	1/C18H19BrN2O5S/c1-3-21(4-2)27(25,26)16-11-12(9-10-14(16)19)17(22)20-15-8-6-5-7-13(15)18(23)24/h5-11H,3-4H2,1-2H3,(H,20,22)(H,23,24)/f/h20,23H
InChI_3D	1S/C18H19BrN2O5S/c1-3-21(4-2)27(25,26)16-11-12(9-10-14(16)19)17(22)20-15-8-6-5-7-13(15)18(23)24/h5-11H,3-4H2,1-2H3,(H,20,22)(H,23,24)
AuxInfo	1/1/N:15,16,17,18,1,2,3,5,4,6,7,8,9,12,10,11,13,14,27,19,20,21,22,25,23,24,26/E:(1,2)(3,4)(23,24)(25,26)/F:15,16,17,18,1,2,3,5,4,6,7,8,9,12,10,11,13,14,27,19,20,21,25,22,23,24,26/E:(1,2)(3,4)(25,26)/CRV:27.6/rA:46nCCCCCCCCCCCCCCCCCCNNOOOOOSBrHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s4d7;d3;d5s9;s7;s6d11;s8;s9;;;s15;s16;s10s13;s17s18;d13;d14;;;s14;s11s20d23d24;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.7335,5.0079,0;-.8675,1.5027,0;-1.7335,6.0131,0;.0015,5.0079,0;-.866,4.5104,0;.8675,1.5027,0;0,2.0104,0;.0015,6.0131,0;-.866,6.5208,0;-.866,3.5104,0;1.735,2.0001,0;1.7424,9.008,0;3.4656,6.0029,0;1.7394,8.008,0;2.601,6.5054,0;0,3.0104,0;1.7365,7.008,0;-1.7321,3.0104,0;2.5995,1.4976,0;.3715,7.378,0;1.3664,5.643,0;1.7379,3.0001,0;.869,6.5105,0;-.866,7.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1662,4.7573,0;-1.3012,1.7514,0;-2.1673,6.2618,0;.4341,4.7573,0;1.2424,9.0095,0;2.2424,9.0065,0;1.7438,9.508,0;3.7168,6.4352,0;3.2143,5.5706,0;3.8978,5.7516,0;2.2394,8.0065,0;1.2394,8.0095,0;2.3497,6.0732,0;2.8523,6.9377,0;.433,3.2604,0;2.1717,3.2489,0;
Duplicates	DB07429
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07429.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07429.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07429.sdf