CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186451_s0_t0 (2528303)

Formula C₂₈H₂₈N₄O₄

MW 484.55

InChIKey SFCILGVIITUPFJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.62

logP 5.1949

PSA 93.52

MR 149.643

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.11676

PM7_Total_Energy_ev -5739.37258

PM7_Electronic_Energy_ev -52920.39623

PM7_Dipole_Debye 5.30576

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.336

PM7_LUMO_Energy_ev -0.74

PM7_COSMO_Area_square_ang 486.13

PM7_COSMO_Volue_cubic_ang 580.81

PM7_Electron_Affinity_ev 0.74

PM7_Ionization_Energy_ev 8.336

PM7_Energy_Gap_ev 7.596

PM7_Global_Hardness_ev 3.798

PM7_Global_Softness_ev 0.2632964718272775

PM7_Chemical_Potential_ev -4.538

PM7_Electronigativity_ev 4.538

PM7_Back_Donation_Energy_ev -0.9495

PM7_Electrophilicity_ev 2.7110905739863087

OPENEYE_Name (3~{R})-1-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-nitro-phenyl]-3-phenyl-pyrrolidine-2,5-dione

SMILES c1ccc(cc1)C2C(=O)N(C(=O)C2)c3ccc(c(c3)[N+](=O)[O-])N4CCN(CC4)c5cc(ccc5C)C

Canonical_SMILES Cc1ccc(c(c1)N1CCN(CC1)c1ccc(cc1[N](=O)O)N1C(=O)C[C@@H](C1=O)c1ccccc1)C

InChI 1/C28H28N4O4/c1-19-8-9-20(2)25(16-19)30-14-12-29(13-15-30)24-11-10-22(17-26(24)32(35)36)31-27(33)18-23(28(31)34)21-6-4-3-5-7-21/h3-11,16-17,23H,12-15,18H2,1-2H3

InChI_3D 1S/C28H29N4O4/c1-19-8-9-20(2)25(16-19)30-14-12-29(13-15-30)24-11-10-22(17-26(24)32(35)36)31-27(33)18-23(28(31)34)21-6-4-3-5-7-21/h3-11,16-17,23H,12-15,18H2,1-2H3,(H,35,36)/t23-/m1/s1

AuxInfo 1/0/N:27,28,1,2,3,4,5,6,7,8,9,22,23,24,25,10,11,21,13,14,12,15,26,16,17,18,19,20,30,31,29,32,34,35,33,36/E:(4,5)(6,7)(12,13)(14,15)(35,36)/CRV:32.5/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d8;;;d4s5;s6d10;s7;s8d11;s9;s10d14;s11d16;;;s19;;;s22;s23;s12s20s21;s13;s14;s15s19s20;s16s22s23;s17s24s25;s18;s32;d19;d20;d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;/rC:.9273,-10.5353,0;.1206,-9.9444,0;1.8448,-10.1374,0;.2324,-8.9455,0;1.9566,-9.1384,0;.8674,4.523,0;-.0001,4.0255,0;-.0047,-3.7477,0;-.0046,-2.7476,0;1.7349,3.0203,0;1.7305,-3.7527,0;1.151,-8.5374,0;1.7349,4.0255,0;-.0001,3.0203,0;.8585,-4.2527,0;.8674,-2.2476,0;.8674,2.5126,0;1.7394,-2.7476,0;.0433,-5.8387,0;1.663,-5.8483,0;.3441,-6.7923,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.3456,-6.7983,0;2.6002,4.5268,0;-1.5182,2.1498,0;.8541,-5.2527,0;.8674,-.4976,0;.8674,1.5126,0;2.6069,-2.2502,0;2.6098,-1.2502,0;-.9061,-5.5245,0;2.6163,-5.5463,0;3.4714,-2.7527,0;.8717,-11.0322,0;-.3373,-10.1454,0;2.2469,-10.4346,0;-.171,-8.6501,0;2.4153,-8.9395,0;.8674,5.023,0;-.4327,4.2761,0;-.4384,-3.9964,0;-.4372,-2.497,0;2.1686,2.7716,0;2.162,-4.0053,0;.393,-7.2899,0;-.1457,-6.8925,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.8339,-6.9059,0;2.8508,4.0941,0;2.3496,4.9594,0;3.0329,4.7774,0;-1.2695,1.716,0;-1.7669,2.5835,0;-1.952,1.9011,0;

Duplicates CHEMBL5186451_s0_t0;CHEMBL5186451_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186451_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186451_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186451_s0_t0.sdf

Formula	C₂₈H₂₈N₄O₄
MW	484.55
InChIKey	SFCILGVIITUPFJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.62
logP	5.1949
PSA	93.52
MR	149.643
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.11676
PM7_Total_Energy_ev	-5739.37258
PM7_Electronic_Energy_ev	-52920.39623
PM7_Dipole_Debye	5.30576
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.336
PM7_LUMO_Energy_ev	-0.74
PM7_COSMO_Area_square_ang	486.13
PM7_COSMO_Volue_cubic_ang	580.81
PM7_Electron_Affinity_ev	0.74
PM7_Ionization_Energy_ev	8.336
PM7_Energy_Gap_ev	7.596
PM7_Global_Hardness_ev	3.798
PM7_Global_Softness_ev	0.2632964718272775
PM7_Chemical_Potential_ev	-4.538
PM7_Electronigativity_ev	4.538
PM7_Back_Donation_Energy_ev	-0.9495
PM7_Electrophilicity_ev	2.7110905739863087
OPENEYE_Name	(3~{R})-1-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-nitro-phenyl]-3-phenyl-pyrrolidine-2,5-dione
SMILES	c1ccc(cc1)C2C(=O)N(C(=O)C2)c3ccc(c(c3)[N+](=O)[O-])N4CCN(CC4)c5cc(ccc5C)C
Canonical_SMILES	Cc1ccc(c(c1)N1CCN(CC1)c1ccc(cc1[N](=O)O)N1C(=O)C[C@@H](C1=O)c1ccccc1)C
InChI	1/C28H28N4O4/c1-19-8-9-20(2)25(16-19)30-14-12-29(13-15-30)24-11-10-22(17-26(24)32(35)36)31-27(33)18-23(28(31)34)21-6-4-3-5-7-21/h3-11,16-17,23H,12-15,18H2,1-2H3
InChI_3D	1S/C28H29N4O4/c1-19-8-9-20(2)25(16-19)30-14-12-29(13-15-30)24-11-10-22(17-26(24)32(35)36)31-27(33)18-23(28(31)34)21-6-4-3-5-7-21/h3-11,16-17,23H,12-15,18H2,1-2H3,(H,35,36)/t23-/m1/s1
AuxInfo	1/0/N:27,28,1,2,3,4,5,6,7,8,9,22,23,24,25,10,11,21,13,14,12,15,26,16,17,18,19,20,30,31,29,32,34,35,33,36/E:(4,5)(6,7)(12,13)(14,15)(35,36)/CRV:32.5/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d8;;;d4s5;s6d10;s7;s8d11;s9;s10d14;s11d16;;;s19;;;s22;s23;s12s20s21;s13;s14;s15s19s20;s16s22s23;s17s24s25;s18;s32;d19;d20;d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;/rC:.9273,-10.5353,0;.1206,-9.9444,0;1.8448,-10.1374,0;.2324,-8.9455,0;1.9566,-9.1384,0;.8674,4.523,0;-.0001,4.0255,0;-.0047,-3.7477,0;-.0046,-2.7476,0;1.7349,3.0203,0;1.7305,-3.7527,0;1.151,-8.5374,0;1.7349,4.0255,0;-.0001,3.0203,0;.8585,-4.2527,0;.8674,-2.2476,0;.8674,2.5126,0;1.7394,-2.7476,0;.0433,-5.8387,0;1.663,-5.8483,0;.3441,-6.7923,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.3456,-6.7983,0;2.6002,4.5268,0;-1.5182,2.1498,0;.8541,-5.2527,0;.8674,-.4976,0;.8674,1.5126,0;2.6069,-2.2502,0;2.6098,-1.2502,0;-.9061,-5.5245,0;2.6163,-5.5463,0;3.4714,-2.7527,0;.8717,-11.0322,0;-.3373,-10.1454,0;2.2469,-10.4346,0;-.171,-8.6501,0;2.4153,-8.9395,0;.8674,5.023,0;-.4327,4.2761,0;-.4384,-3.9964,0;-.4372,-2.497,0;2.1686,2.7716,0;2.162,-4.0053,0;.393,-7.2899,0;-.1457,-6.8925,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.8339,-6.9059,0;2.8508,4.0941,0;2.3496,4.9594,0;3.0329,4.7774,0;-1.2695,1.716,0;-1.7669,2.5835,0;-1.952,1.9011,0;
Duplicates	CHEMBL5186451_s0_t0;CHEMBL5186451_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186451_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186451_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186451_s0_t0.sdf