CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196048_s0_t0 (2538808)

Formula C₃₂H₃₀N₄O₅

MW 550.61

InChIKey UWIIKIKGNASWOQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.23

logP 8.4702

PSA 140.45

MR 159.766

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.23767

PM7_Total_Energy_ev -6549.5215

PM7_Electronic_Energy_ev -67711.69372

PM7_Dipole_Debye 9.73876

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.33

PM7_LUMO_Energy_ev -1.08

PM7_COSMO_Area_square_ang 521.22

PM7_COSMO_Volue_cubic_ang 655.85

PM7_Electron_Affinity_ev 1.08

PM7_Ionization_Energy_ev 8.33

PM7_Energy_Gap_ev 7.25

PM7_Global_Hardness_ev 3.625

PM7_Global_Softness_ev 0.27586206896551724

PM7_Chemical_Potential_ev -4.705

PM7_Electronigativity_ev 4.705

PM7_Back_Donation_Energy_ev -0.90625

PM7_Electrophilicity_ev 3.05338275862069

OPENEYE_Name (2~{R},6~{S})-2-[(~{R})-anilino-(2-nitrophenyl)methyl]-6-[(~{S})-anilino-(2-nitrophenyl)methyl]cyclohexanone

SMILES c1ccc(cc1)NC(c2ccccc2[N+](=O)[O-])C3C(=O)C(CCC3)C(c4ccccc4[N+](=O)[O-])Nc5ccccc5

Canonical_SMILES O=C1[C@H](CCC[C@H]1[C@@H](c1ccccc1[N](=O)O)Nc1ccccc1)[C@H](c1ccccc1[N](=O)O)Nc1ccccc1

InChI 1/C32H30N4O5/c37-32-26(30(33-22-12-3-1-4-13-22)24-16-7-9-20-28(24)35(38)39)18-11-19-27(32)31(34-23-14-5-2-6-15-23)25-17-8-10-21-29(25)36(40)41/h1-10,12-17,20-21,26-27,30-31,33-34H,11,18-19H2

InChI_3D 1S/C32H32N4O5/c37-32-26(30(33-22-12-3-1-4-13-22)24-16-7-9-20-28(24)35(38)39)18-11-19-27(32)31(34-23-14-5-2-6-15-23)25-17-8-10-21-29(25)36(40)41/h1-10,12-17,20-21,26-27,30-31,33-34H,11,18-19H2,(H,38,39)(H,40,41)/t26-,27+,30+,31-

AuxInfo 1/0/N:1,2,5,6,7,8,3,4,9,10,26,13,14,15,16,11,12,27,28,17,18,21,22,19,20,29,30,23,24,31,32,25,33,34,35,36,39,37,40,38,41/E:(1,2)(3,4,5,6)(7,8)(9,10)(12,13,14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)(30,31)(33,34)(35,36)(38,39,40,41)/CRV:35.5,36.5/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+O-O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;s2;d3;d4;s3;s4;s5;d6;s7;d8;s9;s10;d11;d12;d13s14;d15s16;d17s19;d18s20;;;s26;s26;s25s27;s25s28;s19s29;s20s30;s21s31;s22s32;s23;s24;s35;s36;d25;d35;d36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s34;/rC:;-6.8844,3.452,0;.0038,6.7611,0;-3.1661,9.2307,0;-.8675,.4975,0;.8675,.4975,0;-5.8843,3.455,0;-7.392,4.3136,0;1.0038,6.7669,0;-4.0322,9.7307,0;-.4962,5.895,0;-3.1603,8.2307,0;-.8675,1.5027,0;.8675,1.5027,0;-5.3869,4.3285,0;-6.8945,5.1871,0;1.509,5.8979,0;-4.9013,9.2255,0;.009,5.0259,0;-4.0293,7.7255,0;0,2.0104,0;-5.8895,5.199,0;1.0141,5.023,0;-4.9042,8.2204,0;-3.0246,5.1579,0;-3.7085,3.2674,0;-2.7235,3.4401,0;-4.355,4.0303,0;-2.3816,4.3854,0;-4.0131,4.9756,0;-.866,3.5104,0;-4.0234,6.7256,0;0,3.0104,0;-5.0234,6.7197,0;1.8936,3.51,0;-6.4172,7.3409,0;2.8936,3.513,0;-7.2847,7.8384,0;-2.6845,6.0983,0;1.3961,2.6425,0;-6.4142,6.3409,0;0,-.5,0;-7.1318,3.0175,0;-.2475,7.1933,0;-2.7339,9.482,0;-1.3001,.2469,0;1.3001,.2469,0;-5.6324,3.0231,0;-7.892,4.31,0;1.2519,7.201,0;-4.033,10.2307,0;-.9962,5.8942,0;-2.7262,7.9826,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.8869,4.33,0;-7.1483,5.6179,0;2.009,5.9008,0;-5.3343,9.4755,0;-4.1408,3.0161,0;-3.537,2.7977,0;-2.7235,2.9401,0;-2.231,3.3538,0;-4.7888,4.2791,0;-4.6749,3.6461,0;-2.0594,4.7678,0;-4.5058,5.0605,0;-1.116,3.0774,0;-3.5234,6.7285,0;.433,3.2604,0;-5.276,7.1512,0;

Duplicates CHEMBL5196048_s0_t0;CHEMBL5196048_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196048_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196048_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196048_s0_t0.sdf

Formula	C₃₂H₃₀N₄O₅
MW	550.61
InChIKey	UWIIKIKGNASWOQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.23
logP	8.4702
PSA	140.45
MR	159.766
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.23767
PM7_Total_Energy_ev	-6549.5215
PM7_Electronic_Energy_ev	-67711.69372
PM7_Dipole_Debye	9.73876
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.33
PM7_LUMO_Energy_ev	-1.08
PM7_COSMO_Area_square_ang	521.22
PM7_COSMO_Volue_cubic_ang	655.85
PM7_Electron_Affinity_ev	1.08
PM7_Ionization_Energy_ev	8.33
PM7_Energy_Gap_ev	7.25
PM7_Global_Hardness_ev	3.625
PM7_Global_Softness_ev	0.27586206896551724
PM7_Chemical_Potential_ev	-4.705
PM7_Electronigativity_ev	4.705
PM7_Back_Donation_Energy_ev	-0.90625
PM7_Electrophilicity_ev	3.05338275862069
OPENEYE_Name	(2~{R},6~{S})-2-[(~{R})-anilino-(2-nitrophenyl)methyl]-6-[(~{S})-anilino-(2-nitrophenyl)methyl]cyclohexanone
SMILES	c1ccc(cc1)NC(c2ccccc2[N+](=O)[O-])C3C(=O)C(CCC3)C(c4ccccc4[N+](=O)[O-])Nc5ccccc5
Canonical_SMILES	O=C1[C@H](CCC[C@H]1[C@@H](c1ccccc1[N](=O)O)Nc1ccccc1)[C@H](c1ccccc1[N](=O)O)Nc1ccccc1
InChI	1/C32H30N4O5/c37-32-26(30(33-22-12-3-1-4-13-22)24-16-7-9-20-28(24)35(38)39)18-11-19-27(32)31(34-23-14-5-2-6-15-23)25-17-8-10-21-29(25)36(40)41/h1-10,12-17,20-21,26-27,30-31,33-34H,11,18-19H2
InChI_3D	1S/C32H32N4O5/c37-32-26(30(33-22-12-3-1-4-13-22)24-16-7-9-20-28(24)35(38)39)18-11-19-27(32)31(34-23-14-5-2-6-15-23)25-17-8-10-21-29(25)36(40)41/h1-10,12-17,20-21,26-27,30-31,33-34H,11,18-19H2,(H,38,39)(H,40,41)/t26-,27+,30+,31-
AuxInfo	1/0/N:1,2,5,6,7,8,3,4,9,10,26,13,14,15,16,11,12,27,28,17,18,21,22,19,20,29,30,23,24,31,32,25,33,34,35,36,39,37,40,38,41/E:(1,2)(3,4,5,6)(7,8)(9,10)(12,13,14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)(30,31)(33,34)(35,36)(38,39,40,41)/CRV:35.5,36.5/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+O-O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;s2;d3;d4;s3;s4;s5;d6;s7;d8;s9;s10;d11;d12;d13s14;d15s16;d17s19;d18s20;;;s26;s26;s25s27;s25s28;s19s29;s20s30;s21s31;s22s32;s23;s24;s35;s36;d25;d35;d36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s34;/rC:;-6.8844,3.452,0;.0038,6.7611,0;-3.1661,9.2307,0;-.8675,.4975,0;.8675,.4975,0;-5.8843,3.455,0;-7.392,4.3136,0;1.0038,6.7669,0;-4.0322,9.7307,0;-.4962,5.895,0;-3.1603,8.2307,0;-.8675,1.5027,0;.8675,1.5027,0;-5.3869,4.3285,0;-6.8945,5.1871,0;1.509,5.8979,0;-4.9013,9.2255,0;.009,5.0259,0;-4.0293,7.7255,0;0,2.0104,0;-5.8895,5.199,0;1.0141,5.023,0;-4.9042,8.2204,0;-3.0246,5.1579,0;-3.7085,3.2674,0;-2.7235,3.4401,0;-4.355,4.0303,0;-2.3816,4.3854,0;-4.0131,4.9756,0;-.866,3.5104,0;-4.0234,6.7256,0;0,3.0104,0;-5.0234,6.7197,0;1.8936,3.51,0;-6.4172,7.3409,0;2.8936,3.513,0;-7.2847,7.8384,0;-2.6845,6.0983,0;1.3961,2.6425,0;-6.4142,6.3409,0;0,-.5,0;-7.1318,3.0175,0;-.2475,7.1933,0;-2.7339,9.482,0;-1.3001,.2469,0;1.3001,.2469,0;-5.6324,3.0231,0;-7.892,4.31,0;1.2519,7.201,0;-4.033,10.2307,0;-.9962,5.8942,0;-2.7262,7.9826,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.8869,4.33,0;-7.1483,5.6179,0;2.009,5.9008,0;-5.3343,9.4755,0;-4.1408,3.0161,0;-3.537,2.7977,0;-2.7235,2.9401,0;-2.231,3.3538,0;-4.7888,4.2791,0;-4.6749,3.6461,0;-2.0594,4.7678,0;-4.5058,5.0605,0;-1.116,3.0774,0;-3.5234,6.7285,0;.433,3.2604,0;-5.276,7.1512,0;
Duplicates	CHEMBL5196048_s0_t0;CHEMBL5196048_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196048_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196048_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196048_s0_t0.sdf