CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00214 (146)

Formula C₁₆H₂₀N₄O₃S

MW 348.42

InChIKey NGBFQHCMQULJNZ-KGASAFGONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.24

logP 4.4655

PSA 108.57

MR 92.4541

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.86158

PM7_Total_Energy_ev -4043.21607

PM7_Electronic_Energy_ev -32338.59495

PM7_Dipole_Debye 8.44092

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.833

PM7_LUMO_Energy_ev -0.811

PM7_COSMO_Area_square_ang 334.27

PM7_COSMO_Volue_cubic_ang 417.22

PM7_Electron_Affinity_ev 0.811

PM7_Ionization_Energy_ev 8.833

PM7_Energy_Gap_ev 8.022

PM7_Global_Hardness_ev 4.011

PM7_Global_Softness_ev 0.2493143854400399

PM7_Chemical_Potential_ev -4.822

PM7_Electronigativity_ev 4.822

PM7_Back_Donation_Energy_ev -1.00275

PM7_Electrophilicity_ev 2.8984896534530042

OPENEYE_Name 1-isopropyl-3-[[4-(3-methylanilino)-3-pyridyl]sulfonyl]urea

SMILES c1cc(cc(c1)Nc2ccncc2S(=O)(=O)NC(=O)NC(C)C)C

Canonical_SMILES CC(NC(=O)NS(=O)(=O)c1cnccc1Nc1cccc(c1)C)C

InChI 1/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21)/f/h18-20H

InChI_3D 1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21)

AuxInfo 1/1/N:14,15,13,1,2,3,4,6,5,7,16,8,9,10,11,12,17,19,18,20,21,22,23,24/E:(1,2)(22,23)/F:m/E:m/CRV:24.6/rA:44nCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;;s2d5;d3s5;s4;s7d10;;s8;;;s14s15;s6d7;s9s10;s12s16;s12;d12;;;s11s20d22d23;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s18;s19;s20;/rC:-1.7425,-3.7577,0;-2.6071,-3.2552,0;-.872,-3.2551,0;-.8675,.4975,0;-1.7395,-1.7526,0;-.8675,1.5027,0;.8675,1.5027,0;-2.61,-2.2552,0;-.866,-2.25,0;;.8675,.4975,0;2.5966,-1.505,0;-3.4767,-1.7564,0;4.4605,-3.0077,0;2.4605,-3.0048,0;3.4605,-3.0063,0;0,2.0104,0;0,-1.75,0;3.4619,-2.0063,0;2.5981,-.505,0;1.7299,-2.0038,0;1.2315,-.8691,0;2.2341,.8615,0;1.7328,-.0038,0;-1.7432,-4.2577,0;-3.0401,-3.5052,0;-.4397,-3.5064,0;-1.3001,.2469,0;-1.7409,-1.2526,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.7261,-2.1898,0;-3.2274,-1.3231,0;-3.9101,-1.5071,0;4.4598,-3.5077,0;4.4612,-2.5077,0;4.9605,-3.0084,0;2.4612,-2.5048,0;2.4598,-3.5048,0;1.9605,-3.0041,0;3.4598,-3.5063,0;.433,-2,0;3.8953,-1.7569,0;3.0315,-.2556,0;

Duplicates DB00214

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00214.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00214.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00214.sdf

Formula	C₁₆H₂₀N₄O₃S
MW	348.42
InChIKey	NGBFQHCMQULJNZ-KGASAFGONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.24
logP	4.4655
PSA	108.57
MR	92.4541
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.86158
PM7_Total_Energy_ev	-4043.21607
PM7_Electronic_Energy_ev	-32338.59495
PM7_Dipole_Debye	8.44092
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.833
PM7_LUMO_Energy_ev	-0.811
PM7_COSMO_Area_square_ang	334.27
PM7_COSMO_Volue_cubic_ang	417.22
PM7_Electron_Affinity_ev	0.811
PM7_Ionization_Energy_ev	8.833
PM7_Energy_Gap_ev	8.022
PM7_Global_Hardness_ev	4.011
PM7_Global_Softness_ev	0.2493143854400399
PM7_Chemical_Potential_ev	-4.822
PM7_Electronigativity_ev	4.822
PM7_Back_Donation_Energy_ev	-1.00275
PM7_Electrophilicity_ev	2.8984896534530042
OPENEYE_Name	1-isopropyl-3-[[4-(3-methylanilino)-3-pyridyl]sulfonyl]urea
SMILES	c1cc(cc(c1)Nc2ccncc2S(=O)(=O)NC(=O)NC(C)C)C
Canonical_SMILES	CC(NC(=O)NS(=O)(=O)c1cnccc1Nc1cccc(c1)C)C
InChI	1/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21)/f/h18-20H
InChI_3D	1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21)
AuxInfo	1/1/N:14,15,13,1,2,3,4,6,5,7,16,8,9,10,11,12,17,19,18,20,21,22,23,24/E:(1,2)(22,23)/F:m/E:m/CRV:24.6/rA:44nCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;;s2d5;d3s5;s4;s7d10;;s8;;;s14s15;s6d7;s9s10;s12s16;s12;d12;;;s11s20d22d23;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s18;s19;s20;/rC:-1.7425,-3.7577,0;-2.6071,-3.2552,0;-.872,-3.2551,0;-.8675,.4975,0;-1.7395,-1.7526,0;-.8675,1.5027,0;.8675,1.5027,0;-2.61,-2.2552,0;-.866,-2.25,0;;.8675,.4975,0;2.5966,-1.505,0;-3.4767,-1.7564,0;4.4605,-3.0077,0;2.4605,-3.0048,0;3.4605,-3.0063,0;0,2.0104,0;0,-1.75,0;3.4619,-2.0063,0;2.5981,-.505,0;1.7299,-2.0038,0;1.2315,-.8691,0;2.2341,.8615,0;1.7328,-.0038,0;-1.7432,-4.2577,0;-3.0401,-3.5052,0;-.4397,-3.5064,0;-1.3001,.2469,0;-1.7409,-1.2526,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.7261,-2.1898,0;-3.2274,-1.3231,0;-3.9101,-1.5071,0;4.4598,-3.5077,0;4.4612,-2.5077,0;4.9605,-3.0084,0;2.4612,-2.5048,0;2.4598,-3.5048,0;1.9605,-3.0041,0;3.4598,-3.5063,0;.433,-2,0;3.8953,-1.7569,0;3.0315,-.2556,0;
Duplicates	DB00214
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00214.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00214.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00214.sdf