CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02917 (3194)

Formula C₁₇H₁₅N₃O₄S₂

MW 389.44

InChIKey LFGYSFPVLMPUPE-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.58

logP 4.2259

PSA 136.22

MR 98.4837

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.49995

PM7_Total_Energy_ev -4381.33558

PM7_Electronic_Energy_ev -34314.90622

PM7_Dipole_Debye 7.6217

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.384

PM7_LUMO_Energy_ev -1.456

PM7_COSMO_Area_square_ang 337.58

PM7_COSMO_Volue_cubic_ang 422.99

PM7_Electron_Affinity_ev 1.456

PM7_Ionization_Energy_ev 9.384

PM7_Energy_Gap_ev 7.928

PM7_Global_Hardness_ev 3.964

PM7_Global_Softness_ev 0.2522704339051463

PM7_Chemical_Potential_ev -5.42

PM7_Electronigativity_ev 5.42

PM7_Back_Donation_Energy_ev -0.991

PM7_Electrophilicity_ev 3.70539858728557

OPENEYE_Name 4-[methyl-[[5-(2-pyridyl)-2-thienyl]sulfonyl]amino]benzenecarbohydroxamic acid

SMILES c1ccnc(c1)c2ccc(s2)S(=O)(=O)N(c3ccc(cc3)C(=O)NO)C

Canonical_SMILES ONC(=O)c1ccc(cc1)N(S(=O)(=O)c1ccc(s1)c1ccccn1)C

InChI 1/C17H15N3O4S2/c1-20(13-7-5-12(6-8-13)17(21)19-22)26(23,24)16-10-9-15(25-16)14-4-2-3-11-18-14/h2-11,22H,1H3,(H,19,21)/f/h19H

InChI_3D 1S/C17H15N3O4S2/c1-20(13-7-5-12(6-8-13)17(21)19-22)26(23,24)16-10-9-15(25-16)14-4-2-3-11-18-14/h2-11,22H,1H3,(H,19,21)

AuxInfo 1/1/N:17,1,2,7,3,4,5,6,8,9,10,11,12,13,14,15,16,18,19,20,21,24,22,23,25,26/E:(5,6)(7,8)(23,24)/F:m/E:m/CRV:26.6/rA:41cCCCCCCCCCCCCCCCCCNNNOOOOSSHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s8;s2;s3d4;s5d6;d7;d8s13;d9;s11;;d10s13;s16;s12s17;d16;;;s19;s14s15;s15s20d22d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s19;s24;/rC:;-.8675,.4975,0;6.8051,6.2122,0;6.9782,4.4859,0;5.8049,6.1119,0;5.9781,4.3856,0;.8675,.4975,0;2.646,1.588,0;3.3187,2.33,0;-.8675,1.5027,0;7.3867,5.3987,0;5.3863,5.1981,0;.8675,1.5027,0;1.735,2.0001,0;2.8229,3.2002,0;8.3817,5.4985,0;3.0611,5.8352,0;0,2.0104,0;8.9656,4.6867,0;3.6451,5.0234,0;8.7928,6.4101,0;4.1456,3.7008,0;2.3224,4.5229,0;9.9606,4.7865,0;1.8395,2.9951,0;3.234,4.1118,0;0,-.5,0;-1.3001,.2469,0;7.0113,6.6677,0;7.2708,4.0804,0;5.5142,6.5187,0;5.7739,3.9292,0;1.3001,.2469,0;2.7477,1.0984,0;3.8157,2.2754,0;-1.3012,1.7514,0;3.467,6.1272,0;2.6552,5.5433,0;2.7692,6.2411,0;8.7601,4.2309,0;10.2526,4.3806,0;

Duplicates DB02917

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02917.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02917.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02917.sdf

Formula	C₁₇H₁₅N₃O₄S₂
MW	389.44
InChIKey	LFGYSFPVLMPUPE-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.58
logP	4.2259
PSA	136.22
MR	98.4837
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.49995
PM7_Total_Energy_ev	-4381.33558
PM7_Electronic_Energy_ev	-34314.90622
PM7_Dipole_Debye	7.6217
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.384
PM7_LUMO_Energy_ev	-1.456
PM7_COSMO_Area_square_ang	337.58
PM7_COSMO_Volue_cubic_ang	422.99
PM7_Electron_Affinity_ev	1.456
PM7_Ionization_Energy_ev	9.384
PM7_Energy_Gap_ev	7.928
PM7_Global_Hardness_ev	3.964
PM7_Global_Softness_ev	0.2522704339051463
PM7_Chemical_Potential_ev	-5.42
PM7_Electronigativity_ev	5.42
PM7_Back_Donation_Energy_ev	-0.991
PM7_Electrophilicity_ev	3.70539858728557
OPENEYE_Name	4-[methyl-[[5-(2-pyridyl)-2-thienyl]sulfonyl]amino]benzenecarbohydroxamic acid
SMILES	c1ccnc(c1)c2ccc(s2)S(=O)(=O)N(c3ccc(cc3)C(=O)NO)C
Canonical_SMILES	ONC(=O)c1ccc(cc1)N(S(=O)(=O)c1ccc(s1)c1ccccn1)C
InChI	1/C17H15N3O4S2/c1-20(13-7-5-12(6-8-13)17(21)19-22)26(23,24)16-10-9-15(25-16)14-4-2-3-11-18-14/h2-11,22H,1H3,(H,19,21)/f/h19H
InChI_3D	1S/C17H15N3O4S2/c1-20(13-7-5-12(6-8-13)17(21)19-22)26(23,24)16-10-9-15(25-16)14-4-2-3-11-18-14/h2-11,22H,1H3,(H,19,21)
AuxInfo	1/1/N:17,1,2,7,3,4,5,6,8,9,10,11,12,13,14,15,16,18,19,20,21,24,22,23,25,26/E:(5,6)(7,8)(23,24)/F:m/E:m/CRV:26.6/rA:41cCCCCCCCCCCCCCCCCCNNNOOOOSSHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s8;s2;s3d4;s5d6;d7;d8s13;d9;s11;;d10s13;s16;s12s17;d16;;;s19;s14s15;s15s20d22d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s19;s24;/rC:;-.8675,.4975,0;6.8051,6.2122,0;6.9782,4.4859,0;5.8049,6.1119,0;5.9781,4.3856,0;.8675,.4975,0;2.646,1.588,0;3.3187,2.33,0;-.8675,1.5027,0;7.3867,5.3987,0;5.3863,5.1981,0;.8675,1.5027,0;1.735,2.0001,0;2.8229,3.2002,0;8.3817,5.4985,0;3.0611,5.8352,0;0,2.0104,0;8.9656,4.6867,0;3.6451,5.0234,0;8.7928,6.4101,0;4.1456,3.7008,0;2.3224,4.5229,0;9.9606,4.7865,0;1.8395,2.9951,0;3.234,4.1118,0;0,-.5,0;-1.3001,.2469,0;7.0113,6.6677,0;7.2708,4.0804,0;5.5142,6.5187,0;5.7739,3.9292,0;1.3001,.2469,0;2.7477,1.0984,0;3.8157,2.2754,0;-1.3012,1.7514,0;3.467,6.1272,0;2.6552,5.5433,0;2.7692,6.2411,0;8.7601,4.2309,0;10.2526,4.3806,0;
Duplicates	DB02917
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02917.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02917.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02917.sdf