CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08301 (7879)

Formula C₁₄H₁₅N₃O₅S₂

MW 369.41

InChIKey HDCXQTPVTAIPNZ-KQEHPHAYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.15

logP 4.4786

PSA 152.19

MR 87.7138

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.91021

PM7_Total_Energy_ev -4310.91932

PM7_Electronic_Energy_ev -29876.11287

PM7_Dipole_Debye 7.58521

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.686

PM7_LUMO_Energy_ev -0.76

PM7_COSMO_Area_square_ang 352.47

PM7_COSMO_Volue_cubic_ang 387.02

PM7_Electron_Affinity_ev 0.76

PM7_Ionization_Energy_ev 9.686

PM7_Energy_Gap_ev 8.926

PM7_Global_Hardness_ev 4.463

PM7_Global_Softness_ev 0.22406453058480844

PM7_Chemical_Potential_ev -5.223

PM7_Electronigativity_ev 5.223

PM7_Back_Donation_Energy_ev -1.11575

PM7_Electrophilicity_ev 3.0562098364328927

OPENEYE_Name 1-(p-tolylsulfonyl)-3-(4-sulfamoylphenyl)urea

SMILES c1cc(ccc1C)S(=O)(=O)NC(=O)Nc2ccc(cc2)S(=O)(=O)N

Canonical_SMILES O=C(NS(=O)(=O)c1ccc(cc1)C)Nc1ccc(cc1)S(=O)(=O)N

InChI 1/C14H15N3O5S2/c1-10-2-6-13(7-3-10)24(21,22)17-14(18)16-11-4-8-12(9-5-11)23(15,19)20/h2-9H,1H3,(H2,15,19,20)(H2,16,17,18)/f/h16-17H,15H2

InChI_3D 1S/C14H15N3O5S2/c1-10-2-6-13(7-3-10)24(21,22)17-14(18)16-11-4-8-12(9-5-11)23(15,19)20/h2-9H,1H3,(H2,15,19,20)(H2,16,17,18)

AuxInfo 1/1/N:14,1,2,3,4,5,6,7,8,9,10,11,12,13,15,16,17,18,19,20,21,22,23,24/E:(2,3)(4,5)(6,7)(8,9)(19,20)(21,22)/F:m/E:m/CRV:23.6,24.6/rA:39nCCCCCCCCCCCCCCNNNOOOOOSSHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s7d8;s5d6;;s9;;s10s13;s13;d13;;;;;s11s15d19d20;s12s17d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;2.5966,5.5079,0;1.7291,7.0104,0;-.8675,1.5027,0;.8675,1.5027,0;3.4672,6.0105,0;2.5997,7.513,0;;1.7321,6.0104,0;3.4731,7.0156,0;0,2.0104,0;.866,4.5104,0;0,-1,0;5.2052,8.0156,0;.866,5.5104,0;0,4.0104,0;1.7321,4.0104,0;4.8391,6.6496,0;3.8391,8.3816,0;1,3.0104,0;-1,3.0104,0;4.3391,7.5156,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;2.5959,5.0079,0;1.2958,7.2598,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.8994,5.7592,0;2.5982,8.013,0;.5,-1,0;0,-1.5,0;-.5,-1,0;5.6382,7.7656,0;5.2052,8.5156,0;.433,5.7604,0;-.433,4.2604,0;

Duplicates DB08301

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08301.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08301.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08301.sdf

Formula	C₁₄H₁₅N₃O₅S₂
MW	369.41
InChIKey	HDCXQTPVTAIPNZ-KQEHPHAYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.15
logP	4.4786
PSA	152.19
MR	87.7138
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.91021
PM7_Total_Energy_ev	-4310.91932
PM7_Electronic_Energy_ev	-29876.11287
PM7_Dipole_Debye	7.58521
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.686
PM7_LUMO_Energy_ev	-0.76
PM7_COSMO_Area_square_ang	352.47
PM7_COSMO_Volue_cubic_ang	387.02
PM7_Electron_Affinity_ev	0.76
PM7_Ionization_Energy_ev	9.686
PM7_Energy_Gap_ev	8.926
PM7_Global_Hardness_ev	4.463
PM7_Global_Softness_ev	0.22406453058480844
PM7_Chemical_Potential_ev	-5.223
PM7_Electronigativity_ev	5.223
PM7_Back_Donation_Energy_ev	-1.11575
PM7_Electrophilicity_ev	3.0562098364328927
OPENEYE_Name	1-(p-tolylsulfonyl)-3-(4-sulfamoylphenyl)urea
SMILES	c1cc(ccc1C)S(=O)(=O)NC(=O)Nc2ccc(cc2)S(=O)(=O)N
Canonical_SMILES	O=C(NS(=O)(=O)c1ccc(cc1)C)Nc1ccc(cc1)S(=O)(=O)N
InChI	1/C14H15N3O5S2/c1-10-2-6-13(7-3-10)24(21,22)17-14(18)16-11-4-8-12(9-5-11)23(15,19)20/h2-9H,1H3,(H2,15,19,20)(H2,16,17,18)/f/h16-17H,15H2
InChI_3D	1S/C14H15N3O5S2/c1-10-2-6-13(7-3-10)24(21,22)17-14(18)16-11-4-8-12(9-5-11)23(15,19)20/h2-9H,1H3,(H2,15,19,20)(H2,16,17,18)
AuxInfo	1/1/N:14,1,2,3,4,5,6,7,8,9,10,11,12,13,15,16,17,18,19,20,21,22,23,24/E:(2,3)(4,5)(6,7)(8,9)(19,20)(21,22)/F:m/E:m/CRV:23.6,24.6/rA:39nCCCCCCCCCCCCCCNNNOOOOOSSHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s7d8;s5d6;;s9;;s10s13;s13;d13;;;;;s11s15d19d20;s12s17d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;2.5966,5.5079,0;1.7291,7.0104,0;-.8675,1.5027,0;.8675,1.5027,0;3.4672,6.0105,0;2.5997,7.513,0;;1.7321,6.0104,0;3.4731,7.0156,0;0,2.0104,0;.866,4.5104,0;0,-1,0;5.2052,8.0156,0;.866,5.5104,0;0,4.0104,0;1.7321,4.0104,0;4.8391,6.6496,0;3.8391,8.3816,0;1,3.0104,0;-1,3.0104,0;4.3391,7.5156,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;2.5959,5.0079,0;1.2958,7.2598,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.8994,5.7592,0;2.5982,8.013,0;.5,-1,0;0,-1.5,0;-.5,-1,0;5.6382,7.7656,0;5.2052,8.5156,0;.433,5.7604,0;-.433,4.2604,0;
Duplicates	DB08301
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08301.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08301.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08301.sdf