CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196069_p7 (2538833)

Formula C₃₆H₄₀Cl₂F₂N₅O₄

MW 715.65

InChIKey HAIMFHHEIBGVAV-GDULBVTJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 90

Number_Heavy_Atoms 49

Number_Rings 5

Number_Bonds 94

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 7.14

logP 6.5284

PSA 126.67

MR 191.968

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.67336

PM7_Total_Energy_ev -8526.93118

PM7_Electronic_Energy_ev -98395.22023

PM7_Dipole_Debye 50.21826

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.514

PM7_LUMO_Energy_ev -4.851

PM7_COSMO_Area_square_ang 625.07

PM7_COSMO_Volue_cubic_ang 829.64

PM7_Electron_Affinity_ev 4.851

PM7_Ionization_Energy_ev 8.514

PM7_Energy_Gap_ev 3.663

PM7_Global_Hardness_ev 1.8315

PM7_Global_Softness_ev 0.546000546000546

PM7_Chemical_Potential_ev -6.6825

PM7_Electronigativity_ev 6.6825

PM7_Back_Donation_Energy_ev -0.457875

PM7_Electrophilicity_ev 12.191047297297297

OPENEYE_Name 4-[[(2~{R},3~{S},4~{S},5~{S})-3-(3-chloro-2-fluoro-phenyl)-4-(4-chloro-2-fluoro-phenyl)-5-(2,2-dimethylpropyl)-4-[[(1-methylpyrazol-4-yl)methylammonio]methyl]pyrrolidin-1-ium-2-carbonyl]amino]-3-methoxy-benzoate

SMILES c1cc(c(c(c1)Cl)F)C2C([NH2+]C(C2(c3ccc(cc3F)Cl)C[NH2+]Cc4cnn(c4)C)CC(C)(C)C)C(=O)Nc5ccc(cc5OC)C(=O)[O-]

Canonical_SMILES COc1cc(ccc1NC(=O)[C@@H]1[NH2+][C@H]([C@]([C@H]1c1cccc(c1F)Cl)(C[NH2+]Cc1cnn(c1)C)c1ccc(cc1F)Cl)CC(C)(C)C)C(=O)O

InChI 1/C36H39Cl2F2N5O4/c1-35(2,3)15-29-36(24-11-10-22(37)14-26(24)39,19-41-16-20-17-42-45(4)18-20)30(23-7-6-8-25(38)31(23)40)32(44-29)33(46)43-27-12-9-21(34(47)48)13-28(27)49-5/h6-14,17-18,29-30,32,41,44H,15-16,19H2,1-5H3,(H,43,46)(H,47,48)/p+1/fC36H40Cl2F2N5O4/h41,43-44H/q+1

InChI_3D 1S/C36H39Cl2F2N5O4/c1-35(2,3)15-29-36(24-11-10-22(37)14-26(24)39,19-41-16-20-17-42-45(4)18-20)30(23-7-6-8-25(38)31(23)40)32(44-29)33(46)43-27-12-9-21(34(47)48)13-28(27)49-5/h6-14,17-18,29-30,32,41,44H,15-16,19H2,1-5H3,(H,43,46)(H,47,48)/p+2/t29-,30-,32+,36-/m0/s1

AuxInfo 1/1/N:28,29,30,31,32,1,3,6,2,7,4,5,8,9,34,33,10,11,35,15,12,20,13,14,21,18,16,17,26,24,19,25,23,22,36,27,48,49,46,47,41,37,40,39,38,43,42,44,45/E:(1,2,3)(47,48)/F:m/E:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NN+OOO-OFFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d2;s1;d4;;;;;s2d8;s3;s4;s10d11;s5;s8d16;s9d14;d13;s7d9;d6s19;s12;;s13;s23s24;;s14s24s26;;;;;;s15;s26;s27;s28s29s30s34;d10;s11s31s37;s25s26;s16s23;s33s35;d22;d23;s22;s17s32;s18;s19;s20;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s25;s26;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s39;s40;s41;s39;s41;/rC:-5.7121,-.4411,0;-7.2413,-5.9392,0;-5.1211,-1.2478,0;-.8437,-5.1088,0;-6.2892,-5.6335,0;-5.3042,.4776,0;.0266,-5.6118,0;-7.7765,-4.2886,0;.8948,-4.1097,0;-.3065,.9518,0;1.0015,0,0;-7.986,-5.2718,0;-4.1263,-1.1451,0;-.8403,-4.1088,0;;-6.0796,-4.6504,0;-6.8222,-3.973,0;.0246,-3.6067,0;-3.7185,-.2264,0;.9003,-5.1148,0;-4.3054,.5896,0;-8.9368,-5.5816,0;-4.9161,-3.3673,0;-3.0982,-2.5613,0;-3.9639,-3.0617,0;-2.7625,-4.1481,0;-2.3554,-3.233,0;-3.546,-7.8153,0;-2.3592,-7.0463,0;-4.315,-6.6284,0;2.2648,1.2595,0;-7.3565,-2.3254,0;-.5888,-.8082,0;-3.1281,-5.8595,0;-1.7665,-2.4247,0;-3.3371,-6.8374,0;.5008,1.5426,0;1.3133,.9518,0;-3.7614,-4.0413,0;-5.1275,-4.3447,0;-1.1777,-1.6165,0;-9.1439,-6.5599,0;-5.6569,-2.6956,0;-9.6806,-4.9131,0;-6.6137,-2.9949,0;.0236,-2.6067,0;-2.7238,-.1237,0;1.766,-5.6153,0;-3.8996,1.5036,0;-6.2092,-.4947,0;-7.3456,-6.4282,0;-5.3239,-1.7048,0;-1.2772,-5.3579,0;-5.9183,-5.9688,0;-5.5998,.8809,0;.0248,-6.1118,0;-8.1488,-3.955,0;1.3272,-3.8586,0;-.7821,1.1061,0;1.2949,-.4049,0;-2.7262,-2.2272,0;-4.1666,-2.6046,0;-2.287,-4.3028,0;-4.035,-7.7108,0;-3.0571,-7.9198,0;-3.6505,-8.3043,0;-2.4636,-7.5353,0;-2.2547,-6.5574,0;-1.8702,-7.1508,0;-4.2105,-6.1395,0;-4.4195,-7.1174,0;-4.804,-6.524,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;-7.6912,-2.6968,0;-7.0217,-1.954,0;-7.7278,-1.9906,0;-.1847,-1.1027,0;-.993,-.5138,0;-3.6171,-5.755,0;-2.6392,-5.9639,0;-1.3624,-2.7192,0;-2.1707,-2.1303,0;-4.2589,-4.0915,0;-4.7571,-4.6806,0;-.7736,-1.9109,0;-3.7629,-4.5413,0;-1.5818,-1.3221,0;

Duplicates CHEMBL5196069_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196069_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196069_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196069_p7.sdf

Formula	C₃₆H₄₀Cl₂F₂N₅O₄
MW	715.65
InChIKey	HAIMFHHEIBGVAV-GDULBVTJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	90
Number_Heavy_Atoms	49
Number_Rings	5
Number_Bonds	94
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	7.14
logP	6.5284
PSA	126.67
MR	191.968
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.67336
PM7_Total_Energy_ev	-8526.93118
PM7_Electronic_Energy_ev	-98395.22023
PM7_Dipole_Debye	50.21826
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.514
PM7_LUMO_Energy_ev	-4.851
PM7_COSMO_Area_square_ang	625.07
PM7_COSMO_Volue_cubic_ang	829.64
PM7_Electron_Affinity_ev	4.851
PM7_Ionization_Energy_ev	8.514
PM7_Energy_Gap_ev	3.663
PM7_Global_Hardness_ev	1.8315
PM7_Global_Softness_ev	0.546000546000546
PM7_Chemical_Potential_ev	-6.6825
PM7_Electronigativity_ev	6.6825
PM7_Back_Donation_Energy_ev	-0.457875
PM7_Electrophilicity_ev	12.191047297297297
OPENEYE_Name	4-[[(2~{R},3~{S},4~{S},5~{S})-3-(3-chloro-2-fluoro-phenyl)-4-(4-chloro-2-fluoro-phenyl)-5-(2,2-dimethylpropyl)-4-[[(1-methylpyrazol-4-yl)methylammonio]methyl]pyrrolidin-1-ium-2-carbonyl]amino]-3-methoxy-benzoate
SMILES	c1cc(c(c(c1)Cl)F)C2C([NH2+]C(C2(c3ccc(cc3F)Cl)C[NH2+]Cc4cnn(c4)C)CC(C)(C)C)C(=O)Nc5ccc(cc5OC)C(=O)[O-]
Canonical_SMILES	COc1cc(ccc1NC(=O)[C@@H]1[NH2+][C@H]([C@]([C@H]1c1cccc(c1F)Cl)(C[NH2+]Cc1cnn(c1)C)c1ccc(cc1F)Cl)CC(C)(C)C)C(=O)O
InChI	1/C36H39Cl2F2N5O4/c1-35(2,3)15-29-36(24-11-10-22(37)14-26(24)39,19-41-16-20-17-42-45(4)18-20)30(23-7-6-8-25(38)31(23)40)32(44-29)33(46)43-27-12-9-21(34(47)48)13-28(27)49-5/h6-14,17-18,29-30,32,41,44H,15-16,19H2,1-5H3,(H,43,46)(H,47,48)/p+1/fC36H40Cl2F2N5O4/h41,43-44H/q+1
InChI_3D	1S/C36H39Cl2F2N5O4/c1-35(2,3)15-29-36(24-11-10-22(37)14-26(24)39,19-41-16-20-17-42-45(4)18-20)30(23-7-6-8-25(38)31(23)40)32(44-29)33(46)43-27-12-9-21(34(47)48)13-28(27)49-5/h6-14,17-18,29-30,32,41,44H,15-16,19H2,1-5H3,(H,43,46)(H,47,48)/p+2/t29-,30-,32+,36-/m0/s1
AuxInfo	1/1/N:28,29,30,31,32,1,3,6,2,7,4,5,8,9,34,33,10,11,35,15,12,20,13,14,21,18,16,17,26,24,19,25,23,22,36,27,48,49,46,47,41,37,40,39,38,43,42,44,45/E:(1,2,3)(47,48)/F:m/E:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NN+OOO-OFFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d2;s1;d4;;;;;s2d8;s3;s4;s10d11;s5;s8d16;s9d14;d13;s7d9;d6s19;s12;;s13;s23s24;;s14s24s26;;;;;;s15;s26;s27;s28s29s30s34;d10;s11s31s37;s25s26;s16s23;s33s35;d22;d23;s22;s17s32;s18;s19;s20;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s25;s26;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s39;s40;s41;s39;s41;/rC:-5.7121,-.4411,0;-7.2413,-5.9392,0;-5.1211,-1.2478,0;-.8437,-5.1088,0;-6.2892,-5.6335,0;-5.3042,.4776,0;.0266,-5.6118,0;-7.7765,-4.2886,0;.8948,-4.1097,0;-.3065,.9518,0;1.0015,0,0;-7.986,-5.2718,0;-4.1263,-1.1451,0;-.8403,-4.1088,0;;-6.0796,-4.6504,0;-6.8222,-3.973,0;.0246,-3.6067,0;-3.7185,-.2264,0;.9003,-5.1148,0;-4.3054,.5896,0;-8.9368,-5.5816,0;-4.9161,-3.3673,0;-3.0982,-2.5613,0;-3.9639,-3.0617,0;-2.7625,-4.1481,0;-2.3554,-3.233,0;-3.546,-7.8153,0;-2.3592,-7.0463,0;-4.315,-6.6284,0;2.2648,1.2595,0;-7.3565,-2.3254,0;-.5888,-.8082,0;-3.1281,-5.8595,0;-1.7665,-2.4247,0;-3.3371,-6.8374,0;.5008,1.5426,0;1.3133,.9518,0;-3.7614,-4.0413,0;-5.1275,-4.3447,0;-1.1777,-1.6165,0;-9.1439,-6.5599,0;-5.6569,-2.6956,0;-9.6806,-4.9131,0;-6.6137,-2.9949,0;.0236,-2.6067,0;-2.7238,-.1237,0;1.766,-5.6153,0;-3.8996,1.5036,0;-6.2092,-.4947,0;-7.3456,-6.4282,0;-5.3239,-1.7048,0;-1.2772,-5.3579,0;-5.9183,-5.9688,0;-5.5998,.8809,0;.0248,-6.1118,0;-8.1488,-3.955,0;1.3272,-3.8586,0;-.7821,1.1061,0;1.2949,-.4049,0;-2.7262,-2.2272,0;-4.1666,-2.6046,0;-2.287,-4.3028,0;-4.035,-7.7108,0;-3.0571,-7.9198,0;-3.6505,-8.3043,0;-2.4636,-7.5353,0;-2.2547,-6.5574,0;-1.8702,-7.1508,0;-4.2105,-6.1395,0;-4.4195,-7.1174,0;-4.804,-6.524,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;-7.6912,-2.6968,0;-7.0217,-1.954,0;-7.7278,-1.9906,0;-.1847,-1.1027,0;-.993,-.5138,0;-3.6171,-5.755,0;-2.6392,-5.9639,0;-1.3624,-2.7192,0;-2.1707,-2.1303,0;-4.2589,-4.0915,0;-4.7571,-4.6806,0;-.7736,-1.9109,0;-3.7629,-4.5413,0;-1.5818,-1.3221,0;
Duplicates	CHEMBL5196069_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196069_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196069_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196069_p7.sdf