CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192007_s0_t0 (2534362)

Formula C₃₂H₃₀N₄O₅

MW 550.61

InChIKey QEXWCQRXNSLHPM-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 50.43225

PM7_Total_Energy_ev -6549.8535

PM7_Electronic_Energy_ev -63973.9716

PM7_Dipole_Debye 3.03403

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.599

PM7_LUMO_Energy_ev -1.503

PM7_COSMO_Area_square_ang 543.2

PM7_COSMO_Volue_cubic_ang 652.08

PM7_Electron_Affinity_ev 1.503

PM7_Ionization_Energy_ev 8.599

PM7_Energy_Gap_ev 7.096

PM7_Global_Hardness_ev 3.548

PM7_Global_Softness_ev 0.2818489289740699

PM7_Chemical_Potential_ev -5.051

PM7_Electronigativity_ev 5.051

PM7_Back_Donation_Energy_ev -0.887

PM7_Electrophilicity_ev 3.5953496335963924

OPENEYE_Name (2~{R},6~{S})-2-[(~{R})-anilino-(4-nitrophenyl)methyl]-6-[(~{S})-anilino-(4-nitrophenyl)methyl]cyclohexanone

SMILES c1ccc(cc1)NC(c2ccc(cc2)[N+](=O)[O-])C3C(=O)C(CCC3)C(c4ccc(cc4)[N+](=O)[O-])Nc5ccccc5

Canonical_SMILES O=C1[C@H](CCC[C@H]1[C@@H](c1ccc(cc1)[N](=O)O)Nc1ccccc1)[C@H](c1ccc(cc1)[N](=O)O)Nc1ccccc1

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

InChI_3D 1S/C32H32N4O5/c37-32-28(30(33-24-8-3-1-4-9-24)22-14-18-26(19-15-22)35(38)39)12-7-13-29(32)31(34-25-10-5-2-6-11-25)23-16-20-27(21-17-23)36(40)41/h1-6,8-11,14-21,28-31,33-34H,7,12-13H2,(H,38,39)(H,40,41)/t28-,29+,30+,31-

AuxInfo 1/0/N:1,2,3,4,5,6,26,11,12,13,14,27,28,7,8,9,10,15,16,17,18,19,20,21,22,23,24,29,30,31,32,25,33,34,35,36,39,37,40,38,41/E:(1,2)(3,4,5,6)(8,9,10,11)(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;;;;;s3;d4;s5;d6;d7;s8;d9;s10;s7d8;s9d10;d11s12;d13s14;s15d16;s17d18;;;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;-.8675,.4975,0;.8675,.4975,0;-5.8843,3.455,0;-7.392,4.3136,0;1.009,5.023,0;-.4936,5.8905,0;-3.1692,8.9781,0;-4.9042,8.9679,0;-.8675,1.5027,0;.8675,1.5027,0;-5.3869,4.3285,0;-6.8945,5.1871,0;1.5116,5.8936,0;.009,6.7611,0;-3.1751,9.9833,0;-4.9101,9.9731,0;.009,5.0259,0;-4.0338,8.4755,0;0,2.0104,0;-5.8895,5.199,0;1.0142,6.767,0;-4.0456,10.4859,0;-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;1.5142,7.633,0;-4.0515,11.4859,0;2.5142,7.633,0;-3.1885,11.991,0;-2.6845,6.0983,0;1.0142,8.4991,0;-4.9205,11.9808,0;0,-.5,0;-7.1318,3.0175,0;-1.3001,.2469,0;1.3001,.2469,0;-5.6324,3.0231,0;-7.892,4.31,0;1.2584,4.5897,0;-.9936,5.8898,0;-2.7351,8.7301,0;-5.3353,8.7147,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.8869,4.33,0;-7.1483,5.6179,0;2.0116,5.8921,0;-.2422,7.1933,0;-2.7429,10.2346,0;-5.3453,10.2192,0;-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 CHEMBL5192007_s0_t0;CHEMBL5192007_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192007_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192007_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192007_s0_t0.sdf

Formula	C₃₂H₃₀N₄O₅
MW	550.61
InChIKey	QEXWCQRXNSLHPM-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	50.43225
PM7_Total_Energy_ev	-6549.8535
PM7_Electronic_Energy_ev	-63973.9716
PM7_Dipole_Debye	3.03403
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.599
PM7_LUMO_Energy_ev	-1.503
PM7_COSMO_Area_square_ang	543.2
PM7_COSMO_Volue_cubic_ang	652.08
PM7_Electron_Affinity_ev	1.503
PM7_Ionization_Energy_ev	8.599
PM7_Energy_Gap_ev	7.096
PM7_Global_Hardness_ev	3.548
PM7_Global_Softness_ev	0.2818489289740699
PM7_Chemical_Potential_ev	-5.051
PM7_Electronigativity_ev	5.051
PM7_Back_Donation_Energy_ev	-0.887
PM7_Electrophilicity_ev	3.5953496335963924
OPENEYE_Name	(2~{R},6~{S})-2-[(~{R})-anilino-(4-nitrophenyl)methyl]-6-[(~{S})-anilino-(4-nitrophenyl)methyl]cyclohexanone
SMILES	c1ccc(cc1)NC(c2ccc(cc2)[N+](=O)[O-])C3C(=O)C(CCC3)C(c4ccc(cc4)[N+](=O)[O-])Nc5ccccc5
Canonical_SMILES	O=C1[C@H](CCC[C@H]1[C@@H](c1ccc(cc1)[N](=O)O)Nc1ccccc1)[C@H](c1ccc(cc1)[N](=O)O)Nc1ccccc1
InChI	1/C32H30N4O5/c37-32-28(30(33-24-8-3-1-4-9-24)22-14-18-26(19-15-22)35(38)39)12-7-13-29(32)31(34-25-10-5-2-6-11-25)23-16-20-27(21-17-23)36(40)41/h1-6,8-11,14-21,28-31,33-34H,7,12-13H2
InChI_3D	1S/C32H32N4O5/c37-32-28(30(33-24-8-3-1-4-9-24)22-14-18-26(19-15-22)35(38)39)12-7-13-29(32)31(34-25-10-5-2-6-11-25)23-16-20-27(21-17-23)36(40)41/h1-6,8-11,14-21,28-31,33-34H,7,12-13H2,(H,38,39)(H,40,41)/t28-,29+,30+,31-
AuxInfo	1/0/N:1,2,3,4,5,6,26,11,12,13,14,27,28,7,8,9,10,15,16,17,18,19,20,21,22,23,24,29,30,31,32,25,33,34,35,36,39,37,40,38,41/E:(1,2)(3,4,5,6)(8,9,10,11)(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;;;;;s3;d4;s5;d6;d7;s8;d9;s10;s7d8;s9d10;d11s12;d13s14;s15d16;s17d18;;;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;-.8675,.4975,0;.8675,.4975,0;-5.8843,3.455,0;-7.392,4.3136,0;1.009,5.023,0;-.4936,5.8905,0;-3.1692,8.9781,0;-4.9042,8.9679,0;-.8675,1.5027,0;.8675,1.5027,0;-5.3869,4.3285,0;-6.8945,5.1871,0;1.5116,5.8936,0;.009,6.7611,0;-3.1751,9.9833,0;-4.9101,9.9731,0;.009,5.0259,0;-4.0338,8.4755,0;0,2.0104,0;-5.8895,5.199,0;1.0142,6.767,0;-4.0456,10.4859,0;-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;1.5142,7.633,0;-4.0515,11.4859,0;2.5142,7.633,0;-3.1885,11.991,0;-2.6845,6.0983,0;1.0142,8.4991,0;-4.9205,11.9808,0;0,-.5,0;-7.1318,3.0175,0;-1.3001,.2469,0;1.3001,.2469,0;-5.6324,3.0231,0;-7.892,4.31,0;1.2584,4.5897,0;-.9936,5.8898,0;-2.7351,8.7301,0;-5.3353,8.7147,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.8869,4.33,0;-7.1483,5.6179,0;2.0116,5.8921,0;-.2422,7.1933,0;-2.7429,10.2346,0;-5.3453,10.2192,0;-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	CHEMBL5192007_s0_t0;CHEMBL5192007_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192007_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192007_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192007_s0_t0.sdf