CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185065_t0 (2526824)

Formula C₂₄H₂₄N₄O₆

MW 464.48

InChIKey RHNUQUBOFJPVQT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 10

HB_Donor 0

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.14

logP 3.7745

PSA 131.28

MR 123.972

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.91597

PM7_Total_Energy_ev -5784.22649

PM7_Electronic_Energy_ev -50756.05412

PM7_Dipole_Debye 5.92695

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.291

PM7_LUMO_Energy_ev -1.148

PM7_COSMO_Area_square_ang 444.78

PM7_COSMO_Volue_cubic_ang 547.57

PM7_Electron_Affinity_ev 1.148

PM7_Ionization_Energy_ev 9.291

PM7_Energy_Gap_ev 8.143

PM7_Global_Hardness_ev 4.0715

PM7_Global_Softness_ev 0.24560972614515536

PM7_Chemical_Potential_ev -5.2195

PM7_Electronigativity_ev 5.2195

PM7_Back_Donation_Energy_ev -1.017875

PM7_Electrophilicity_ev 3.3455950202628024

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

SMILES c1cc(cc(c1)OC)C(=O)Cc2ncc(cn2)C(=O)N(C)CCCOc3ccc(cc3)[N+](=O)[O-]

Canonical_SMILES COc1cccc(c1)C(=O)Cc1ncc(cn1)C(=O)N(CCCOc1ccc(cc1)[N](=O)O)C

InChI 1/C24H24N4O6/c1-27(11-4-12-34-20-9-7-19(8-10-20)28(31)32)24(30)18-15-25-23(26-16-18)14-22(29)17-5-3-6-21(13-17)33-2/h3,5-10,13,15-16H,4,11-12,14H2,1-2H3

InChI_3D 1S/C24H25N4O6/c1-27(11-4-12-34-20-9-7-19(8-10-20)28(31)32)24(30)18-15-25-23(26-16-18)14-22(29)17-5-3-6-21(13-17)33-2/h3,5-10,13,15-16H,4,11-12,14H2,1-2H3,(H,31,32)

AuxInfo 1/0/N:19,20,1,22,2,5,3,4,6,7,23,24,8,21,9,10,11,12,13,14,15,17,16,18,25,26,27,28,30,31,29,32,33,34/E:(7,8)(9,10)(15,16)(25,26)(31,32)/CRV:28.5/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;;s2d8;d9s10;s3d4;s6d7;d5s8;;s11;s12;;;s16s17;;s22;s22;s9d16;d10s16;s18s19s23;s13;s28;d17;d18;d28;s15s20;s14s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:6.0693,1.4951,0;5.2025,1.9938,0;-4.3224,-4.5189,0;-6.0574,-4.5213,0;6.0679,.4899,0;-4.3238,-3.5137,0;-6.0588,-3.5161,0;4.3329,.4924,0;0,1.0051,0;.8674,-.4976,0;4.3343,1.4976,0;;-5.1892,-5.0176,0;-5.192,-3.0072,0;5.1996,-.0166,0;1.7348,1.0051,0;3.4697,2.0001,0;-.8653,-.5012,0;-1.7334,.9976,0;4.3314,-1.5153,0;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;3.4726,3.0001,0;-.864,-1.5012,0;-4.3211,-6.5164,0;5.1982,-1.0166,0;-5.1934,-2.0072,0;6.5023,1.7451,0;5.2032,2.4938,0;-3.8894,-4.7689,0;-6.4897,-4.7725,0;6.5013,.2405,0;-3.8904,-3.2644,0;-6.4929,-3.268,0;3.8988,.2443,0;-.4337,1.2538,0;.8674,-.9976,0;-1.2334,.9983,0;-2.2334,.9969,0;-1.7341,1.4976,0;4.0821,-1.0819,0;4.5808,-1.9487,0;3.8981,-1.7647,0;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 CHEMBL5185065_t0;CHEMBL5185065_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185065_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185065_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185065_t0.sdf

Formula	C₂₄H₂₄N₄O₆
MW	464.48
InChIKey	RHNUQUBOFJPVQT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	10
HB_Donor	0
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.14
logP	3.7745
PSA	131.28
MR	123.972
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.91597
PM7_Total_Energy_ev	-5784.22649
PM7_Electronic_Energy_ev	-50756.05412
PM7_Dipole_Debye	5.92695
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.291
PM7_LUMO_Energy_ev	-1.148
PM7_COSMO_Area_square_ang	444.78
PM7_COSMO_Volue_cubic_ang	547.57
PM7_Electron_Affinity_ev	1.148
PM7_Ionization_Energy_ev	9.291
PM7_Energy_Gap_ev	8.143
PM7_Global_Hardness_ev	4.0715
PM7_Global_Softness_ev	0.24560972614515536
PM7_Chemical_Potential_ev	-5.2195
PM7_Electronigativity_ev	5.2195
PM7_Back_Donation_Energy_ev	-1.017875
PM7_Electrophilicity_ev	3.3455950202628024
OPENEYE_Name	2-[2-(3-methoxyphenyl)-2-oxo-ethyl]-~{N}-methyl-~{N}-[3-(4-nitrophenoxy)propyl]pyrimidine-5-carboxamide
SMILES	c1cc(cc(c1)OC)C(=O)Cc2ncc(cn2)C(=O)N(C)CCCOc3ccc(cc3)[N+](=O)[O-]
Canonical_SMILES	COc1cccc(c1)C(=O)Cc1ncc(cn1)C(=O)N(CCCOc1ccc(cc1)[N](=O)O)C
InChI	1/C24H24N4O6/c1-27(11-4-12-34-20-9-7-19(8-10-20)28(31)32)24(30)18-15-25-23(26-16-18)14-22(29)17-5-3-6-21(13-17)33-2/h3,5-10,13,15-16H,4,11-12,14H2,1-2H3
InChI_3D	1S/C24H25N4O6/c1-27(11-4-12-34-20-9-7-19(8-10-20)28(31)32)24(30)18-15-25-23(26-16-18)14-22(29)17-5-3-6-21(13-17)33-2/h3,5-10,13,15-16H,4,11-12,14H2,1-2H3,(H,31,32)
AuxInfo	1/0/N:19,20,1,22,2,5,3,4,6,7,23,24,8,21,9,10,11,12,13,14,15,17,16,18,25,26,27,28,30,31,29,32,33,34/E:(7,8)(9,10)(15,16)(25,26)(31,32)/CRV:28.5/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;;s2d8;d9s10;s3d4;s6d7;d5s8;;s11;s12;;;s16s17;;s22;s22;s9d16;d10s16;s18s19s23;s13;s28;d17;d18;d28;s15s20;s14s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:6.0693,1.4951,0;5.2025,1.9938,0;-4.3224,-4.5189,0;-6.0574,-4.5213,0;6.0679,.4899,0;-4.3238,-3.5137,0;-6.0588,-3.5161,0;4.3329,.4924,0;0,1.0051,0;.8674,-.4976,0;4.3343,1.4976,0;;-5.1892,-5.0176,0;-5.192,-3.0072,0;5.1996,-.0166,0;1.7348,1.0051,0;3.4697,2.0001,0;-.8653,-.5012,0;-1.7334,.9976,0;4.3314,-1.5153,0;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;3.4726,3.0001,0;-.864,-1.5012,0;-4.3211,-6.5164,0;5.1982,-1.0166,0;-5.1934,-2.0072,0;6.5023,1.7451,0;5.2032,2.4938,0;-3.8894,-4.7689,0;-6.4897,-4.7725,0;6.5013,.2405,0;-3.8904,-3.2644,0;-6.4929,-3.268,0;3.8988,.2443,0;-.4337,1.2538,0;.8674,-.9976,0;-1.2334,.9983,0;-2.2334,.9969,0;-1.7341,1.4976,0;4.0821,-1.0819,0;4.5808,-1.9487,0;3.8981,-1.7647,0;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	CHEMBL5185065_t0;CHEMBL5185065_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185065_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185065_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185065_t0.sdf