CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00414 (413)

Formula C₁₅H₂₀N₂O₄S

MW 324.39

InChIKey VGZSUPCWNCWDAN-XQMQJMAZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 1

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 2.54

logP 4.0724

PSA 100.72

MR 82.6509

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.87531

PM7_Total_Energy_ev -3843.72087

PM7_Electronic_Energy_ev -27664.58583

PM7_Dipole_Debye 5.47279

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.041

PM7_LUMO_Energy_ev -1.093

PM7_COSMO_Area_square_ang 334.23

PM7_COSMO_Volue_cubic_ang 374.32

PM7_Electron_Affinity_ev 1.093

PM7_Ionization_Energy_ev 10.041

PM7_Energy_Gap_ev 8.948

PM7_Global_Hardness_ev 4.474

PM7_Global_Softness_ev 0.22351363433169424

PM7_Chemical_Potential_ev -5.567

PM7_Electronigativity_ev 5.567

PM7_Back_Donation_Energy_ev -1.1185

PM7_Electrophilicity_ev 3.463510169870362

OPENEYE_Name 1-(4-acetylphenyl)sulfonyl-3-cyclohexyl-urea

SMILES c1cc(ccc1C(=O)C)S(=O)(=O)NC(=O)NC2CCCCC2

Canonical_SMILES O=C(NS(=O)(=O)c1ccc(cc1)C(=O)C)NC1CCCCC1

InChI 1/C15H20N2O4S/c1-11(18)12-7-9-14(10-8-12)22(20,21)17-15(19)16-13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3,(H2,16,17,19)/f/h16-17H

InChI_3D 1S/C15H20N2O4S/c1-11(18)12-7-9-14(10-8-12)22(20,21)17-15(19)16-13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3,(H2,16,17,19)

AuxInfo 1/1/N:15,9,10,11,12,13,1,2,3,4,7,5,14,6,8,16,17,18,19,20,21,22/E:(3,4)(5,6)(7,8)(9,10)(20,21)/F:m/E:m/CRV:22.6/rA:42nCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s9;s9;s10;s11;s12s13;s7;s8s14;s8;d7;d8;;;s6s17d20d21;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-.866,4.5104,0;-3.0655,8.2759,0;-2.0805,8.1032,0;-3.712,7.513,0;-1.7385,7.1579,0;-3.37,6.5677,0;-2.3816,6.3854,0;.866,-1.5,0;-.866,5.5104,0;0,4.0104,0;-.866,-1.5,0;-1.7321,4.0104,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.4977,8.5272,0;-2.894,8.7456,0;-2.0804,8.6032,0;-1.588,8.1895,0;-4.1457,7.2642,0;-4.0319,7.8973,0;-1.3055,7.4079,0;-1.4164,6.7755,0;-3.373,6.0677,0;-3.8628,6.4828,0;-2.5544,5.9162,0;1.116,-1.067,0;1.299,-1.75,0;.616,-1.933,0;-.433,5.7604,0;.433,4.2604,0;

Duplicates DB00414

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00414.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00414.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00414.sdf

Formula	C₁₅H₂₀N₂O₄S
MW	324.39
InChIKey	VGZSUPCWNCWDAN-XQMQJMAZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	1
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	2.54
logP	4.0724
PSA	100.72
MR	82.6509
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.87531
PM7_Total_Energy_ev	-3843.72087
PM7_Electronic_Energy_ev	-27664.58583
PM7_Dipole_Debye	5.47279
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.041
PM7_LUMO_Energy_ev	-1.093
PM7_COSMO_Area_square_ang	334.23
PM7_COSMO_Volue_cubic_ang	374.32
PM7_Electron_Affinity_ev	1.093
PM7_Ionization_Energy_ev	10.041
PM7_Energy_Gap_ev	8.948
PM7_Global_Hardness_ev	4.474
PM7_Global_Softness_ev	0.22351363433169424
PM7_Chemical_Potential_ev	-5.567
PM7_Electronigativity_ev	5.567
PM7_Back_Donation_Energy_ev	-1.1185
PM7_Electrophilicity_ev	3.463510169870362
OPENEYE_Name	1-(4-acetylphenyl)sulfonyl-3-cyclohexyl-urea
SMILES	c1cc(ccc1C(=O)C)S(=O)(=O)NC(=O)NC2CCCCC2
Canonical_SMILES	O=C(NS(=O)(=O)c1ccc(cc1)C(=O)C)NC1CCCCC1
InChI	1/C15H20N2O4S/c1-11(18)12-7-9-14(10-8-12)22(20,21)17-15(19)16-13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3,(H2,16,17,19)/f/h16-17H
InChI_3D	1S/C15H20N2O4S/c1-11(18)12-7-9-14(10-8-12)22(20,21)17-15(19)16-13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3,(H2,16,17,19)
AuxInfo	1/1/N:15,9,10,11,12,13,1,2,3,4,7,5,14,6,8,16,17,18,19,20,21,22/E:(3,4)(5,6)(7,8)(9,10)(20,21)/F:m/E:m/CRV:22.6/rA:42nCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s9;s9;s10;s11;s12s13;s7;s8s14;s8;d7;d8;;;s6s17d20d21;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-.866,4.5104,0;-3.0655,8.2759,0;-2.0805,8.1032,0;-3.712,7.513,0;-1.7385,7.1579,0;-3.37,6.5677,0;-2.3816,6.3854,0;.866,-1.5,0;-.866,5.5104,0;0,4.0104,0;-.866,-1.5,0;-1.7321,4.0104,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.4977,8.5272,0;-2.894,8.7456,0;-2.0804,8.6032,0;-1.588,8.1895,0;-4.1457,7.2642,0;-4.0319,7.8973,0;-1.3055,7.4079,0;-1.4164,6.7755,0;-3.373,6.0677,0;-3.8628,6.4828,0;-2.5544,5.9162,0;1.116,-1.067,0;1.299,-1.75,0;.616,-1.933,0;-.433,5.7604,0;.433,4.2604,0;
Duplicates	DB00414
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00414.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00414.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00414.sdf