CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12382 (10144)

Formula C₁₉H₁₉N₅O₄S

MW 413.45

InChIKey MUTBJZVSRNUIHA-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.1

logP 2.7343

PSA 124.11

MR 112.525

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.58785

PM7_Total_Energy_ev -4876.57035

PM7_Electronic_Energy_ev -38327.7145

PM7_Dipole_Debye 4.97729

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.293

PM7_LUMO_Energy_ev -1.374

PM7_COSMO_Area_square_ang 394.68

PM7_COSMO_Volue_cubic_ang 451.08

PM7_Electron_Affinity_ev 1.374

PM7_Ionization_Energy_ev 9.293

PM7_Energy_Gap_ev 7.919

PM7_Global_Hardness_ev 3.9595

PM7_Global_Softness_ev 0.2525571410531633

PM7_Chemical_Potential_ev -5.3335

PM7_Electronigativity_ev 5.3335

PM7_Back_Donation_Energy_ev -0.989875

PM7_Electrophilicity_ev 3.592148282611441

OPENEYE_Name 2-[4-(2-naphthylsulfonyl)piperazin-1-yl]pyrimidine-5-carbohydroxamic acid

SMILES c1ccc2cc(ccc2c1)S(=O)(=O)N3CCN(CC3)c4ncc(cn4)C(=O)NO

Canonical_SMILES ONC(=O)c1cnc(nc1)N1CCN(CC1)S(=O)(=O)c1ccc2c(c1)cccc2

InChI 1/C19H19N5O4S/c25-18(22-26)16-12-20-19(21-13-16)23-7-9-24(10-8-23)29(27,28)17-6-5-14-3-1-2-4-15(14)11-17/h1-6,11-13,26H,7-10H2,(H,22,25)/f/h22H

InChI_3D 1S/C19H19N5O4S/c25-18(22-26)16-12-20-19(21-13-16)23-7-9-24(10-8-23)29(27,28)17-6-5-14-3-1-2-4-15(14)11-17/h1-6,11-13,26H,7-10H2,(H,22,25)

AuxInfo 1/1/N:1,2,3,4,5,6,16,17,18,19,7,8,9,10,11,12,13,15,14,20,21,24,22,23,25,28,26,27,29/E:(7,8)(9,10)(12,13)(20,21)(27,28)/F:m/E:m/CRV:29.6/rA:48nCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;d3s5;d4s7s10;d8s9;s6d7;;s12;;;s16;s17;s8d14;d9s14;s14s16s17;s18s19;s15;d15;;;s24;s13s23d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s24;s28;/rC:9.5576,4.4946,0;9.5545,3.4889,0;8.6913,4.9951,0;8.685,2.9838,0;6.9554,5.0017,0;6.0829,4.5033,0;6.9517,2.9904,0;0,1.0051,0;.8674,-.4976,0;7.8206,4.5001,0;7.8187,3.4944,0;;6.081,3.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;2.6024,2.5026,0;3.4654,.9977,0;3.4743,3.0026,0;4.3373,1.4977,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;4.346,2.5027,0;-.864,-1.5012,0;-1.732,-.0024,0;5.711,2.1327,0;4.716,3.8676,0;-1.7293,-2.0024,0;5.2135,3.0002,0;9.9911,4.7438,0;9.9874,3.2388,0;8.6931,5.4951,0;8.6834,2.4838,0;6.9571,5.5017,0;5.6507,4.7548,0;6.9514,2.4904,0;-.4337,1.2538,0;.8674,-.9976,0;2.1099,2.4163,0;2.4323,2.9728,0;3.7854,.6135,0;3.1422,.6162,0;3.1533,3.386,0;3.7953,3.386,0;4.8303,1.5812,0;4.5061,1.0271,0;-.4306,-1.7506,0;-1.7286,-2.5024,0;

Duplicates DB12382

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12382.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12382.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12382.sdf

Formula	C₁₉H₁₉N₅O₄S
MW	413.45
InChIKey	MUTBJZVSRNUIHA-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.1
logP	2.7343
PSA	124.11
MR	112.525
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.58785
PM7_Total_Energy_ev	-4876.57035
PM7_Electronic_Energy_ev	-38327.7145
PM7_Dipole_Debye	4.97729
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.293
PM7_LUMO_Energy_ev	-1.374
PM7_COSMO_Area_square_ang	394.68
PM7_COSMO_Volue_cubic_ang	451.08
PM7_Electron_Affinity_ev	1.374
PM7_Ionization_Energy_ev	9.293
PM7_Energy_Gap_ev	7.919
PM7_Global_Hardness_ev	3.9595
PM7_Global_Softness_ev	0.2525571410531633
PM7_Chemical_Potential_ev	-5.3335
PM7_Electronigativity_ev	5.3335
PM7_Back_Donation_Energy_ev	-0.989875
PM7_Electrophilicity_ev	3.592148282611441
OPENEYE_Name	2-[4-(2-naphthylsulfonyl)piperazin-1-yl]pyrimidine-5-carbohydroxamic acid
SMILES	c1ccc2cc(ccc2c1)S(=O)(=O)N3CCN(CC3)c4ncc(cn4)C(=O)NO
Canonical_SMILES	ONC(=O)c1cnc(nc1)N1CCN(CC1)S(=O)(=O)c1ccc2c(c1)cccc2
InChI	1/C19H19N5O4S/c25-18(22-26)16-12-20-19(21-13-16)23-7-9-24(10-8-23)29(27,28)17-6-5-14-3-1-2-4-15(14)11-17/h1-6,11-13,26H,7-10H2,(H,22,25)/f/h22H
InChI_3D	1S/C19H19N5O4S/c25-18(22-26)16-12-20-19(21-13-16)23-7-9-24(10-8-23)29(27,28)17-6-5-14-3-1-2-4-15(14)11-17/h1-6,11-13,26H,7-10H2,(H,22,25)
AuxInfo	1/1/N:1,2,3,4,5,6,16,17,18,19,7,8,9,10,11,12,13,15,14,20,21,24,22,23,25,28,26,27,29/E:(7,8)(9,10)(12,13)(20,21)(27,28)/F:m/E:m/CRV:29.6/rA:48nCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;d3s5;d4s7s10;d8s9;s6d7;;s12;;;s16;s17;s8d14;d9s14;s14s16s17;s18s19;s15;d15;;;s24;s13s23d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s24;s28;/rC:9.5576,4.4946,0;9.5545,3.4889,0;8.6913,4.9951,0;8.685,2.9838,0;6.9554,5.0017,0;6.0829,4.5033,0;6.9517,2.9904,0;0,1.0051,0;.8674,-.4976,0;7.8206,4.5001,0;7.8187,3.4944,0;;6.081,3.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;2.6024,2.5026,0;3.4654,.9977,0;3.4743,3.0026,0;4.3373,1.4977,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;4.346,2.5027,0;-.864,-1.5012,0;-1.732,-.0024,0;5.711,2.1327,0;4.716,3.8676,0;-1.7293,-2.0024,0;5.2135,3.0002,0;9.9911,4.7438,0;9.9874,3.2388,0;8.6931,5.4951,0;8.6834,2.4838,0;6.9571,5.5017,0;5.6507,4.7548,0;6.9514,2.4904,0;-.4337,1.2538,0;.8674,-.9976,0;2.1099,2.4163,0;2.4323,2.9728,0;3.7854,.6135,0;3.1422,.6162,0;3.1533,3.386,0;3.7953,3.386,0;4.8303,1.5812,0;4.5061,1.0271,0;-.4306,-1.7506,0;-1.7286,-2.5024,0;
Duplicates	DB12382
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12382.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12382.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12382.sdf