CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11701 (9404)

Formula C₂₄H₂₆N₄O₅S

MW 482.55

InChIKey MNHNIVNAFBSLLX-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.08

logP 4.3037

PSA 130.85

MR 128.792

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.27486

PM7_Total_Energy_ev -5695.63342

PM7_Electronic_Energy_ev -51580.8439

PM7_Dipole_Debye 7.96854

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.25

PM7_LUMO_Energy_ev -1.023

PM7_COSMO_Area_square_ang 440.84

PM7_COSMO_Volue_cubic_ang 559.18

PM7_Electron_Affinity_ev 1.023

PM7_Ionization_Energy_ev 9.25

PM7_Energy_Gap_ev 8.227

PM7_Global_Hardness_ev 4.1135

PM7_Global_Softness_ev 0.24310198128114743

PM7_Chemical_Potential_ev -5.1365

PM7_Electronigativity_ev 5.1365

PM7_Back_Donation_Energy_ev -1.028375

PM7_Electrophilicity_ev 3.206956636684089

OPENEYE_Name ~{N}-(2,6-dimethylphenyl)-~{N}-[2-[4-(1,2,4-oxadiazol-3-yl)anilino]-2-oxo-ethyl]-1,1-dioxo-thiane-4-carboxamide

SMILES c1cc(c(c(c1)C)N(C(=O)C2CCS(=O)(=O)CC2)CC(=O)Nc3ccc(cc3)c4ncon4)C

Canonical_SMILES O=C(CN(c1c(C)cccc1C)C(=O)C1CCS(=O)(=O)CC1)Nc1ccc(cc1)c1nocn1

InChI 1/C24H26N4O5S/c1-16-4-3-5-17(2)22(16)28(24(30)19-10-12-34(31,32)13-11-19)14-21(29)26-20-8-6-18(7-9-20)23-25-15-33-27-23/h3-9,15,19H,10-14H2,1-2H3,(H,26,29)/f/h26H

InChI_3D 1S/C24H26N4O5S/c1-16-4-3-5-17(2)22(16)28(24(30)19-10-12-34(31,32)13-11-19)14-21(29)26-20-8-6-18(7-9-20)23-25-15-33-27-23/h3-9,15,19H,10-14H2,1-2H3,(H,26,29)

AuxInfo 1/1/N:22,23,1,4,5,2,3,6,7,17,18,19,20,24,8,10,11,9,21,12,16,13,14,15,25,27,26,28,30,29,31,32,33,34/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(31,32)/F:m/E:m/CRV:34.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;s2d3;s4;d5;s6d7;d10s11;s9;;;;;s17;s18;s15s17s18;s10;s11;s16;d8s14;d14;s12s16;s13s15s24;d15;d16;;;s8s26;s19s20d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s27;/rC:7.5159,-4.4524,0;1.5812,-.7035,0;.1763,-1.7216,0;6.9314,-3.6409,0;7.1107,-5.3666,0;2.171,-1.5174,0;.7662,-2.5356,0;-1.308,.9518,0;.5868,-.8097,0;5.9316,-3.7448,0;6.1109,-5.4705,0;1.7665,-2.4376,0;5.5162,-4.6601,0;;4.1138,-5.6765,0;3.348,-3.144,0;1.404,-5.6105,0;2.6495,-6.8184,0;.7042,-6.332,0;1.9496,-7.54,0;2.3731,-5.8573,0;5.3472,-2.9333,0;5.7057,-6.3848,0;3.9348,-3.9537,0;-1.0015,0,0;.3118,.9518,0;2.3533,-3.2473,0;4.5216,-4.7634,0;4.7006,-6.4862,0;3.7558,-2.2309,0;-.0215,-7.4009,0;.9035,-8.298,0;-.5007,1.5426,0;.9734,-7.3004,0;8.0132,-4.4007,0;1.7844,-.2467,0;-.3211,-1.7726,0;7.136,-3.1847,0;7.4047,-5.7711,0;2.6682,-1.4643,0;.5609,-2.9915,0;-1.7836,1.1061,0;1.6093,-5.1545,0;.9904,-5.3296,0;2.9429,-7.2233,0;3.0989,-6.5993,0;.412,-5.9263,0;.2535,-6.5485,0;1.7471,-7.9971,0;2.3641,-7.8197,0;2.4096,-5.3587,0;5.7529,-2.6411,0;4.9415,-3.2256,0;5.055,-2.5276,0;5.2486,-6.1822,0;6.1629,-6.5873,0;5.5032,-6.8419,0;3.5299,-4.2471,0;4.3397,-3.6603,0;2.1494,-3.7039,0;

Duplicates DB11701

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11701.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11701.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11701.sdf

Formula	C₂₄H₂₆N₄O₅S
MW	482.55
InChIKey	MNHNIVNAFBSLLX-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.08
logP	4.3037
PSA	130.85
MR	128.792
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.27486
PM7_Total_Energy_ev	-5695.63342
PM7_Electronic_Energy_ev	-51580.8439
PM7_Dipole_Debye	7.96854
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.25
PM7_LUMO_Energy_ev	-1.023
PM7_COSMO_Area_square_ang	440.84
PM7_COSMO_Volue_cubic_ang	559.18
PM7_Electron_Affinity_ev	1.023
PM7_Ionization_Energy_ev	9.25
PM7_Energy_Gap_ev	8.227
PM7_Global_Hardness_ev	4.1135
PM7_Global_Softness_ev	0.24310198128114743
PM7_Chemical_Potential_ev	-5.1365
PM7_Electronigativity_ev	5.1365
PM7_Back_Donation_Energy_ev	-1.028375
PM7_Electrophilicity_ev	3.206956636684089
OPENEYE_Name	~{N}-(2,6-dimethylphenyl)-~{N}-[2-[4-(1,2,4-oxadiazol-3-yl)anilino]-2-oxo-ethyl]-1,1-dioxo-thiane-4-carboxamide
SMILES	c1cc(c(c(c1)C)N(C(=O)C2CCS(=O)(=O)CC2)CC(=O)Nc3ccc(cc3)c4ncon4)C
Canonical_SMILES	O=C(CN(c1c(C)cccc1C)C(=O)C1CCS(=O)(=O)CC1)Nc1ccc(cc1)c1nocn1
InChI	1/C24H26N4O5S/c1-16-4-3-5-17(2)22(16)28(24(30)19-10-12-34(31,32)13-11-19)14-21(29)26-20-8-6-18(7-9-20)23-25-15-33-27-23/h3-9,15,19H,10-14H2,1-2H3,(H,26,29)/f/h26H
InChI_3D	1S/C24H26N4O5S/c1-16-4-3-5-17(2)22(16)28(24(30)19-10-12-34(31,32)13-11-19)14-21(29)26-20-8-6-18(7-9-20)23-25-15-33-27-23/h3-9,15,19H,10-14H2,1-2H3,(H,26,29)
AuxInfo	1/1/N:22,23,1,4,5,2,3,6,7,17,18,19,20,24,8,10,11,9,21,12,16,13,14,15,25,27,26,28,30,29,31,32,33,34/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(31,32)/F:m/E:m/CRV:34.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;s2d3;s4;d5;s6d7;d10s11;s9;;;;;s17;s18;s15s17s18;s10;s11;s16;d8s14;d14;s12s16;s13s15s24;d15;d16;;;s8s26;s19s20d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s27;/rC:7.5159,-4.4524,0;1.5812,-.7035,0;.1763,-1.7216,0;6.9314,-3.6409,0;7.1107,-5.3666,0;2.171,-1.5174,0;.7662,-2.5356,0;-1.308,.9518,0;.5868,-.8097,0;5.9316,-3.7448,0;6.1109,-5.4705,0;1.7665,-2.4376,0;5.5162,-4.6601,0;;4.1138,-5.6765,0;3.348,-3.144,0;1.404,-5.6105,0;2.6495,-6.8184,0;.7042,-6.332,0;1.9496,-7.54,0;2.3731,-5.8573,0;5.3472,-2.9333,0;5.7057,-6.3848,0;3.9348,-3.9537,0;-1.0015,0,0;.3118,.9518,0;2.3533,-3.2473,0;4.5216,-4.7634,0;4.7006,-6.4862,0;3.7558,-2.2309,0;-.0215,-7.4009,0;.9035,-8.298,0;-.5007,1.5426,0;.9734,-7.3004,0;8.0132,-4.4007,0;1.7844,-.2467,0;-.3211,-1.7726,0;7.136,-3.1847,0;7.4047,-5.7711,0;2.6682,-1.4643,0;.5609,-2.9915,0;-1.7836,1.1061,0;1.6093,-5.1545,0;.9904,-5.3296,0;2.9429,-7.2233,0;3.0989,-6.5993,0;.412,-5.9263,0;.2535,-6.5485,0;1.7471,-7.9971,0;2.3641,-7.8197,0;2.4096,-5.3587,0;5.7529,-2.6411,0;4.9415,-3.2256,0;5.055,-2.5276,0;5.2486,-6.1822,0;6.1629,-6.5873,0;5.5032,-6.8419,0;3.5299,-4.2471,0;4.3397,-3.6603,0;2.1494,-3.7039,0;
Duplicates	DB11701
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11701.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11701.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11701.sdf