CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187324_t0 (2529227)

Formula C₂₁H₂₀N₄O₅S

MW 440.47

InChIKey FJTAEXLOOHICDN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 0

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.92

logP 3.8274

PSA 150.29

MR 115.357

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.43933

PM7_Total_Energy_ev -5243.21096

PM7_Electronic_Energy_ev -43866.54732

PM7_Dipole_Debye 5.5287

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.421

PM7_LUMO_Energy_ev -1.305

PM7_COSMO_Area_square_ang 404.93

PM7_COSMO_Volue_cubic_ang 518.99

PM7_Electron_Affinity_ev 1.305

PM7_Ionization_Energy_ev 9.421

PM7_Energy_Gap_ev 8.116

PM7_Global_Hardness_ev 4.058

PM7_Global_Softness_ev 0.2464268112370626

PM7_Chemical_Potential_ev -5.363

PM7_Electronigativity_ev 5.363

PM7_Back_Donation_Energy_ev -1.0145

PM7_Electrophilicity_ev 3.543835510103499

OPENEYE_Name ~{N}-methyl-~{N}-[3-(4-nitrophenoxy)propyl]-2-[2-oxo-2-(2-thienyl)ethyl]pyrimidine-5-carboxamide

SMILES c1cc(sc1)C(=O)Cc2ncc(cn2)C(=O)N(C)CCCOc3ccc(cc3)[N+](=O)[O-]

Canonical_SMILES CN(C(=O)c1cnc(nc1)CC(=O)c1cccs1)CCCOc1ccc(cc1)[N](=O)O

InChI 1/C21H20N4O5S/c1-24(9-3-10-30-17-7-5-16(6-8-17)25(28)29)21(27)15-13-22-20(23-14-15)12-18(26)19-4-2-11-31-19/h2,4-8,11,13-14H,3,9-10,12H2,1H3

InChI_3D 1S/C21H21N4O5S/c1-24(9-3-10-30-17-7-5-16(6-8-17)25(28)29)21(27)15-13-22-20(23-14-15)12-18(26)19-4-2-11-31-19/h2,4-8,11,13-14H,3,9-10,12H2,1H3,(H,28,29)

AuxInfo 1/0/N:17,1,19,6,2,3,4,5,20,21,9,18,7,8,10,11,12,16,13,14,15,22,23,24,25,28,27,26,29,30,31/E:(5,6)(7,8)(13,14)(22,23)(28,29)/CRV:25.5/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOSHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s1;;;d1;d7s8;s2d3;s4d5;d6;;s10;s13;;s14s16;;s19;s19;s7d14;d8s14;s15s17s20;s11;s25;d15;d16;d25;s12s21;s9s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:5.9199,1.1561,0;-4.3224,-4.5189,0;-6.0574,-4.5213,0;-4.3238,-3.5137,0;-6.0588,-3.5161,0;5.2509,1.9014,0;0,1.0051,0;.8674,-.4976,0;5.4164,.2922,0;;-5.1892,-5.0176,0;-5.192,-3.0072,0;4.3343,1.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;3.4697,2.0001,0;-1.7334,.9976,0;2.6023,1.5026,0;-3.4627,-1.0048,0;-2.5974,-.5036,0;-4.328,-1.506,0;.8674,1.5126,0;1.7348,0,0;-1.732,-.0024,0;-5.1878,-6.0176,0;-6.0532,-6.5188,0;-.864,-1.5012,0;3.4726,3.0001,0;-4.3211,-6.5164,0;-5.1934,-2.0072,0;4.4374,.4983,0;6.4173,1.207,0;-3.8894,-4.7689,0;-6.4897,-4.7725,0;-3.8904,-3.2644,0;-6.4929,-3.268,0;5.3561,2.3902,0;-.4337,1.2538,0;.8674,-.9976,0;5.6193,-.1648,0;-1.2334,.9983,0;-2.2334,.9969,0;-1.7341,1.4976,0;2.3535,1.9363,0;2.851,1.0689,0;-3.7133,-.5721,0;-3.2121,-1.4375,0;-2.3468,-.9363,0;-2.848,-.0709,0;-4.5786,-1.0733,0;-4.0775,-1.9387,0;

Duplicates CHEMBL5187324_t0;CHEMBL5187324_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187324_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187324_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187324_t0.sdf

Formula	C₂₁H₂₀N₄O₅S
MW	440.47
InChIKey	FJTAEXLOOHICDN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	0
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.92
logP	3.8274
PSA	150.29
MR	115.357
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.43933
PM7_Total_Energy_ev	-5243.21096
PM7_Electronic_Energy_ev	-43866.54732
PM7_Dipole_Debye	5.5287
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.421
PM7_LUMO_Energy_ev	-1.305
PM7_COSMO_Area_square_ang	404.93
PM7_COSMO_Volue_cubic_ang	518.99
PM7_Electron_Affinity_ev	1.305
PM7_Ionization_Energy_ev	9.421
PM7_Energy_Gap_ev	8.116
PM7_Global_Hardness_ev	4.058
PM7_Global_Softness_ev	0.2464268112370626
PM7_Chemical_Potential_ev	-5.363
PM7_Electronigativity_ev	5.363
PM7_Back_Donation_Energy_ev	-1.0145
PM7_Electrophilicity_ev	3.543835510103499
OPENEYE_Name	~{N}-methyl-~{N}-[3-(4-nitrophenoxy)propyl]-2-[2-oxo-2-(2-thienyl)ethyl]pyrimidine-5-carboxamide
SMILES	c1cc(sc1)C(=O)Cc2ncc(cn2)C(=O)N(C)CCCOc3ccc(cc3)[N+](=O)[O-]
Canonical_SMILES	CN(C(=O)c1cnc(nc1)CC(=O)c1cccs1)CCCOc1ccc(cc1)[N](=O)O
InChI	1/C21H20N4O5S/c1-24(9-3-10-30-17-7-5-16(6-8-17)25(28)29)21(27)15-13-22-20(23-14-15)12-18(26)19-4-2-11-31-19/h2,4-8,11,13-14H,3,9-10,12H2,1H3
InChI_3D	1S/C21H21N4O5S/c1-24(9-3-10-30-17-7-5-16(6-8-17)25(28)29)21(27)15-13-22-20(23-14-15)12-18(26)19-4-2-11-31-19/h2,4-8,11,13-14H,3,9-10,12H2,1H3,(H,28,29)
AuxInfo	1/0/N:17,1,19,6,2,3,4,5,20,21,9,18,7,8,10,11,12,16,13,14,15,22,23,24,25,28,27,26,29,30,31/E:(5,6)(7,8)(13,14)(22,23)(28,29)/CRV:25.5/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOSHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s1;;;d1;d7s8;s2d3;s4d5;d6;;s10;s13;;s14s16;;s19;s19;s7d14;d8s14;s15s17s20;s11;s25;d15;d16;d25;s12s21;s9s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:5.9199,1.1561,0;-4.3224,-4.5189,0;-6.0574,-4.5213,0;-4.3238,-3.5137,0;-6.0588,-3.5161,0;5.2509,1.9014,0;0,1.0051,0;.8674,-.4976,0;5.4164,.2922,0;;-5.1892,-5.0176,0;-5.192,-3.0072,0;4.3343,1.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;3.4697,2.0001,0;-1.7334,.9976,0;2.6023,1.5026,0;-3.4627,-1.0048,0;-2.5974,-.5036,0;-4.328,-1.506,0;.8674,1.5126,0;1.7348,0,0;-1.732,-.0024,0;-5.1878,-6.0176,0;-6.0532,-6.5188,0;-.864,-1.5012,0;3.4726,3.0001,0;-4.3211,-6.5164,0;-5.1934,-2.0072,0;4.4374,.4983,0;6.4173,1.207,0;-3.8894,-4.7689,0;-6.4897,-4.7725,0;-3.8904,-3.2644,0;-6.4929,-3.268,0;5.3561,2.3902,0;-.4337,1.2538,0;.8674,-.9976,0;5.6193,-.1648,0;-1.2334,.9983,0;-2.2334,.9969,0;-1.7341,1.4976,0;2.3535,1.9363,0;2.851,1.0689,0;-3.7133,-.5721,0;-3.2121,-1.4375,0;-2.3468,-.9363,0;-2.848,-.0709,0;-4.5786,-1.0733,0;-4.0775,-1.9387,0;
Duplicates	CHEMBL5187324_t0;CHEMBL5187324_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187324_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187324_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187324_t0.sdf