CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11844 (9564)

Formula C₁₈H₁₈N₄O₃S₂

MW 402.49

InChIKey IVZKZONQVYTCKC-SDRQFZCRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.54

logP 4.1475

PSA 142.87

MR 105.006

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.99776

PM7_Total_Energy_ev -4436.94205

PM7_Electronic_Energy_ev -33215.33068

PM7_Dipole_Debye 5.50953

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.134

PM7_LUMO_Energy_ev -1.007

PM7_COSMO_Area_square_ang 397.52

PM7_COSMO_Volue_cubic_ang 443.57

PM7_Electron_Affinity_ev 1.007

PM7_Ionization_Energy_ev 9.134

PM7_Energy_Gap_ev 8.127

PM7_Global_Hardness_ev 4.0635

PM7_Global_Softness_ev 0.2460932693490833

PM7_Chemical_Potential_ev -5.0705

PM7_Electronigativity_ev 5.0705

PM7_Back_Donation_Energy_ev -1.015875

PM7_Electrophilicity_ev 3.1635253168450843

OPENEYE_Name ~{N}-methyl-~{N}-(4-methyl-5-sulfamoyl-thiazol-2-yl)-2-[4-(2-pyridyl)phenyl]acetamide

SMILES c1ccnc(c1)c2ccc(cc2)CC(=O)N(c3nc(c(s3)S(=O)(=O)N)C)C

Canonical_SMILES O=C(N(c1nc(c(s1)S(=O)(=O)N)C)C)Cc1ccc(cc1)c1ccccn1

InChI 1/C18H18N4O3S2/c1-12-17(27(19,24)25)26-18(21-12)22(2)16(23)11-13-6-8-14(9-7-13)15-5-3-4-10-20-15/h3-10H,11H2,1-2H3,(H2,19,24,25)/f/h19H2

InChI_3D 1S/C18H18N4O3S2/c1-12-17(27(19,24)25)26-18(21-12)22(2)16(23)11-13-6-8-14(9-7-13)15-5-3-4-10-20-15/h3-10H,11H2,1-2H3,(H2,19,24,25)

AuxInfo 1/1/N:16,17,1,2,7,5,6,3,4,8,18,12,10,9,11,15,13,14,21,19,20,22,23,24,25,26,27/E:(6,7)(8,9)(24,25)/F:m/E:m/CRV:27.6/rA:45nCCCCCCCCCCCCCCCCCCNNNNOOOSSHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7s9;;d12;;;s12;;s10s15;d8s11;s12d14;;s14s15s17;d15;;;s13s14;s13s21d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s21;s21;/rC:;-.8675,.4975,0;2.5981,1.4951,0;1.735,3.0002,0;3.4701,1.9951,0;2.6071,3.5002,0;.8675,.4975,0;-.8675,1.5027,0;1.735,2.0001,0;3.479,3.0002,0;.8675,1.5027,0;2.7669,5.8391,0;3.2706,6.703,0;4.3524,5.4976,0;5.214,3.9951,0;1.7721,5.7375,0;6.0845,5.4925,0;4.3465,3.4976,0;0,2.0104,0;3.4358,5.0938,0;2.4594,8.5311,0;5.217,4.9951,0;6.0786,3.4925,0;1.951,7.2114,0;3.7791,8.0226,0;4.2494,6.4968,0;2.865,7.617,0;0,-.5,0;-1.3001,.2469,0;2.5959,.9951,0;1.3024,3.2508,0;3.9016,1.7425,0;2.6071,4.0002,0;1.3001,.2469,0;-1.3012,1.7514,0;1.8229,5.2401,0;1.7213,6.2349,0;1.2747,5.6867,0;5.8357,5.9263,0;6.3332,5.0588,0;6.5182,5.7412,0;4.0978,3.9314,0;4.5952,3.0639,0;1.9622,8.584,0;2.7538,8.9352,0;

Duplicates DB11844

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11844.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11844.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11844.sdf

Formula	C₁₈H₁₈N₄O₃S₂
MW	402.49
InChIKey	IVZKZONQVYTCKC-SDRQFZCRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.54
logP	4.1475
PSA	142.87
MR	105.006
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.99776
PM7_Total_Energy_ev	-4436.94205
PM7_Electronic_Energy_ev	-33215.33068
PM7_Dipole_Debye	5.50953
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.134
PM7_LUMO_Energy_ev	-1.007
PM7_COSMO_Area_square_ang	397.52
PM7_COSMO_Volue_cubic_ang	443.57
PM7_Electron_Affinity_ev	1.007
PM7_Ionization_Energy_ev	9.134
PM7_Energy_Gap_ev	8.127
PM7_Global_Hardness_ev	4.0635
PM7_Global_Softness_ev	0.2460932693490833
PM7_Chemical_Potential_ev	-5.0705
PM7_Electronigativity_ev	5.0705
PM7_Back_Donation_Energy_ev	-1.015875
PM7_Electrophilicity_ev	3.1635253168450843
OPENEYE_Name	~{N}-methyl-~{N}-(4-methyl-5-sulfamoyl-thiazol-2-yl)-2-[4-(2-pyridyl)phenyl]acetamide
SMILES	c1ccnc(c1)c2ccc(cc2)CC(=O)N(c3nc(c(s3)S(=O)(=O)N)C)C
Canonical_SMILES	O=C(N(c1nc(c(s1)S(=O)(=O)N)C)C)Cc1ccc(cc1)c1ccccn1
InChI	1/C18H18N4O3S2/c1-12-17(27(19,24)25)26-18(21-12)22(2)16(23)11-13-6-8-14(9-7-13)15-5-3-4-10-20-15/h3-10H,11H2,1-2H3,(H2,19,24,25)/f/h19H2
InChI_3D	1S/C18H18N4O3S2/c1-12-17(27(19,24)25)26-18(21-12)22(2)16(23)11-13-6-8-14(9-7-13)15-5-3-4-10-20-15/h3-10H,11H2,1-2H3,(H2,19,24,25)
AuxInfo	1/1/N:16,17,1,2,7,5,6,3,4,8,18,12,10,9,11,15,13,14,21,19,20,22,23,24,25,26,27/E:(6,7)(8,9)(24,25)/F:m/E:m/CRV:27.6/rA:45nCCCCCCCCCCCCCCCCCCNNNNOOOSSHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7s9;;d12;;;s12;;s10s15;d8s11;s12d14;;s14s15s17;d15;;;s13s14;s13s21d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s21;s21;/rC:;-.8675,.4975,0;2.5981,1.4951,0;1.735,3.0002,0;3.4701,1.9951,0;2.6071,3.5002,0;.8675,.4975,0;-.8675,1.5027,0;1.735,2.0001,0;3.479,3.0002,0;.8675,1.5027,0;2.7669,5.8391,0;3.2706,6.703,0;4.3524,5.4976,0;5.214,3.9951,0;1.7721,5.7375,0;6.0845,5.4925,0;4.3465,3.4976,0;0,2.0104,0;3.4358,5.0938,0;2.4594,8.5311,0;5.217,4.9951,0;6.0786,3.4925,0;1.951,7.2114,0;3.7791,8.0226,0;4.2494,6.4968,0;2.865,7.617,0;0,-.5,0;-1.3001,.2469,0;2.5959,.9951,0;1.3024,3.2508,0;3.9016,1.7425,0;2.6071,4.0002,0;1.3001,.2469,0;-1.3012,1.7514,0;1.8229,5.2401,0;1.7213,6.2349,0;1.2747,5.6867,0;5.8357,5.9263,0;6.3332,5.0588,0;6.5182,5.7412,0;4.0978,3.9314,0;4.5952,3.0639,0;1.9622,8.584,0;2.7538,8.9352,0;
Duplicates	DB11844
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11844.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11844.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11844.sdf