CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185313_p7 (2527086)

Formula C₃₇H₄₀Cl₂FN₄O₄

MW 694.65

InChIKey FCCQEEGRHPSPOG-NTYGXZMUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 89

Number_Heavy_Atoms 48

Number_Rings 5

Number_Bonds 93

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 7.46

logP 7.0508

PSA 121.74

MR 192.758

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 115.96867

PM7_Total_Energy_ev -7998.14731

PM7_Electronic_Energy_ev -93731.06427

PM7_Dipole_Debye 53.49053

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.39

PM7_LUMO_Energy_ev -5.366

PM7_COSMO_Area_square_ang 596.83

PM7_COSMO_Volue_cubic_ang 823.49

PM7_Electron_Affinity_ev 5.366

PM7_Ionization_Energy_ev 8.39

PM7_Energy_Gap_ev 3.024

PM7_Global_Hardness_ev 1.512

PM7_Global_Softness_ev 0.6613756613756614

PM7_Chemical_Potential_ev -6.878

PM7_Electronigativity_ev 6.878

PM7_Back_Donation_Energy_ev -0.378

PM7_Electrophilicity_ev 15.643810846560847

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

SMILES c1ccc(c(c1)C2C([NH2+]C(C2(c3ccc(cc3F)Cl)C[NH2+]Cc4ccncc4)CC(C)(C)C)C(=O)Nc5ccc(cc5OC)C(=O)[O-])Cl

Canonical_SMILES COc1cc(ccc1NC(=O)[C@@H]1[NH2+][C@H]([C@]([C@H]1c1ccccc1Cl)(C[NH2+]Cc1ccncc1)c1ccc(cc1F)Cl)CC(C)(C)C)C(=O)O

InChI 1/C37H39Cl2FN4O4/c1-36(2,3)19-31-37(26-11-10-24(38)18-28(26)40,21-42-20-22-13-15-41-16-14-22)32(25-7-5-6-8-27(25)39)33(44-31)34(45)43-29-12-9-23(35(46)47)17-30(29)48-4/h5-18,31-33,42,44H,19-21H2,1-4H3,(H,43,45)(H,46,47)/p+1/fC37H40Cl2FN4O4/h42-44H/q+1

InChI_3D 1S/C37H39Cl2FN4O4/c1-36(2,3)19-31-37(26-11-10-24(38)18-28(26)40,21-42-20-22-13-15-41-16-14-22)32(25-7-5-6-8-27(25)39)33(44-31)34(45)43-29-12-9-23(35(46)47)17-30(29)48-4/h5-18,31-33,42,44H,19-21H2,1-4H3,(H,43,45)(H,46,47)/p+2/t31-,32-,33+,37-/m0/s1

AuxInfo 1/1/N:30,31,32,33,1,2,4,7,3,8,5,6,9,10,13,14,11,12,35,34,36,18,15,22,17,16,23,21,19,20,28,26,27,25,24,37,29,47,48,46,38,41,40,39,43,42,44,45/E:(1,2,3)(13,14)(15,16)(46,47)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NN+OOO-OFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;d3;s2;d5;;;;;d9;s10;s3d11;s5;d4;s9d10;s6;s11d19;s12d16;s8d12;d7s17;s15;;s17;s25s26;;s16s26s28;;;;;s18;s28;s29;s30s31s32s35;s13d14;s27s28;s19s25;s34s36;d24;d25;s24;s20s33;s21;s22;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s26;s27;s28;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s39;s40;s41;s39;s41;/rC:4.3566,-4.4727,0;4.5711,-3.496,0;2.3555,-9.8144,0;3.4052,-4.7808,0;-2.3264,-5.3759,0;1.7659,-9.0066,0;3.8267,-2.8205,0;-3.326,-5.2701,0;-.8675,.4975,0;.8675,.4975,0;3.7599,-8.7954,0;-3.1432,-3.5447,0;-.8675,1.5027,0;.8675,1.5027,0;3.3504,-9.7134,0;-1.7403,-4.5657,0;2.6608,-4.1053,0;;2.1755,-8.0886,0;3.1745,-7.9784,0;-2.1436,-3.6506,0;-3.7395,-4.3539,0;2.8678,-3.1217,0;3.9365,-10.5237,0;1.9906,-6.3664,0;.9959,-4.6445,0;1.401,-5.5587,0;-.2098,-5.7293,0;0,-4.75,0;-1.736,-9.1547,0;-.4155,-8.6483,0;-2.2424,-7.8343,0;4.5765,-6.9613,0;0,-1,0;-.922,-7.3279,0;0,-3,0;-1.329,-8.2413,0;0,2.0104,0;.6604,-6.2313,0;1.5859,-7.2809,0;0,-2,0;3.5277,-11.4364,0;2.9849,-6.2597,0;4.9312,-10.4214,0;3.5819,-7.0651,0;-1.554,-2.8429,0;-4.7339,-4.2486,0;2.1273,-2.4497,0;4.7268,-4.8087,0;5.0475,-3.344,0;2.1518,-10.271,0;3.3,-5.2696,0;-2.1227,-5.8326,0;1.2687,-9.0592,0;3.934,-2.3321,0;-3.619,-5.6752,0;-1.3001,.2469,0;1.3001,.2469,0;4.2574,-8.745,0;-3.3449,-3.0872,0;-1.3012,1.7514,0;1.3012,1.7514,0;.892,-4.1554,0;1.8339,-5.3086,0;-.6852,-5.5744,0;-2.1927,-8.9513,0;-1.2792,-9.3582,0;-1.9395,-9.6115,0;-.619,-9.105,0;-.2121,-8.1916,0;.0412,-8.8518,0;-2.0389,-7.3776,0;-2.4459,-8.2911,0;-2.6991,-7.6308,0;4.6284,-7.4586,0;4.5246,-6.464,0;5.0738,-6.9094,0;-.5,-1,0;.5,-1,0;-1.3787,-7.1244,0;-.4653,-7.5314,0;.5,-3,0;-.5,-3,0;1.033,-6.5647,0;1.0887,-7.3343,0;-.5,-2,0;.3672,-6.6363,0;.5,-2,0;

Duplicates CHEMBL5185313_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185313_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185313_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185313_p7.sdf

Formula	C₃₇H₄₀Cl₂FN₄O₄
MW	694.65
InChIKey	FCCQEEGRHPSPOG-NTYGXZMUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	89
Number_Heavy_Atoms	48
Number_Rings	5
Number_Bonds	93
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	7.46
logP	7.0508
PSA	121.74
MR	192.758
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	115.96867
PM7_Total_Energy_ev	-7998.14731
PM7_Electronic_Energy_ev	-93731.06427
PM7_Dipole_Debye	53.49053
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.39
PM7_LUMO_Energy_ev	-5.366
PM7_COSMO_Area_square_ang	596.83
PM7_COSMO_Volue_cubic_ang	823.49
PM7_Electron_Affinity_ev	5.366
PM7_Ionization_Energy_ev	8.39
PM7_Energy_Gap_ev	3.024
PM7_Global_Hardness_ev	1.512
PM7_Global_Softness_ev	0.6613756613756614
PM7_Chemical_Potential_ev	-6.878
PM7_Electronigativity_ev	6.878
PM7_Back_Donation_Energy_ev	-0.378
PM7_Electrophilicity_ev	15.643810846560847
OPENEYE_Name	4-[[(2~{R},3~{S},4~{S},5~{S})-4-(4-chloro-2-fluoro-phenyl)-3-(2-chlorophenyl)-5-(2,2-dimethylpropyl)-4-[(4-pyridylmethylammonio)methyl]pyrrolidin-1-ium-2-carbonyl]amino]-3-methoxy-benzoate
SMILES	c1ccc(c(c1)C2C([NH2+]C(C2(c3ccc(cc3F)Cl)C[NH2+]Cc4ccncc4)CC(C)(C)C)C(=O)Nc5ccc(cc5OC)C(=O)[O-])Cl
Canonical_SMILES	COc1cc(ccc1NC(=O)[C@@H]1[NH2+][C@H]([C@]([C@H]1c1ccccc1Cl)(C[NH2+]Cc1ccncc1)c1ccc(cc1F)Cl)CC(C)(C)C)C(=O)O
InChI	1/C37H39Cl2FN4O4/c1-36(2,3)19-31-37(26-11-10-24(38)18-28(26)40,21-42-20-22-13-15-41-16-14-22)32(25-7-5-6-8-27(25)39)33(44-31)34(45)43-29-12-9-23(35(46)47)17-30(29)48-4/h5-18,31-33,42,44H,19-21H2,1-4H3,(H,43,45)(H,46,47)/p+1/fC37H40Cl2FN4O4/h42-44H/q+1
InChI_3D	1S/C37H39Cl2FN4O4/c1-36(2,3)19-31-37(26-11-10-24(38)18-28(26)40,21-42-20-22-13-15-41-16-14-22)32(25-7-5-6-8-27(25)39)33(44-31)34(45)43-29-12-9-23(35(46)47)17-30(29)48-4/h5-18,31-33,42,44H,19-21H2,1-4H3,(H,43,45)(H,46,47)/p+2/t31-,32-,33+,37-/m0/s1
AuxInfo	1/1/N:30,31,32,33,1,2,4,7,3,8,5,6,9,10,13,14,11,12,35,34,36,18,15,22,17,16,23,21,19,20,28,26,27,25,24,37,29,47,48,46,38,41,40,39,43,42,44,45/E:(1,2,3)(13,14)(15,16)(46,47)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NN+OOO-OFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;d3;s2;d5;;;;;d9;s10;s3d11;s5;d4;s9d10;s6;s11d19;s12d16;s8d12;d7s17;s15;;s17;s25s26;;s16s26s28;;;;;s18;s28;s29;s30s31s32s35;s13d14;s27s28;s19s25;s34s36;d24;d25;s24;s20s33;s21;s22;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s26;s27;s28;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s39;s40;s41;s39;s41;/rC:4.3566,-4.4727,0;4.5711,-3.496,0;2.3555,-9.8144,0;3.4052,-4.7808,0;-2.3264,-5.3759,0;1.7659,-9.0066,0;3.8267,-2.8205,0;-3.326,-5.2701,0;-.8675,.4975,0;.8675,.4975,0;3.7599,-8.7954,0;-3.1432,-3.5447,0;-.8675,1.5027,0;.8675,1.5027,0;3.3504,-9.7134,0;-1.7403,-4.5657,0;2.6608,-4.1053,0;;2.1755,-8.0886,0;3.1745,-7.9784,0;-2.1436,-3.6506,0;-3.7395,-4.3539,0;2.8678,-3.1217,0;3.9365,-10.5237,0;1.9906,-6.3664,0;.9959,-4.6445,0;1.401,-5.5587,0;-.2098,-5.7293,0;0,-4.75,0;-1.736,-9.1547,0;-.4155,-8.6483,0;-2.2424,-7.8343,0;4.5765,-6.9613,0;0,-1,0;-.922,-7.3279,0;0,-3,0;-1.329,-8.2413,0;0,2.0104,0;.6604,-6.2313,0;1.5859,-7.2809,0;0,-2,0;3.5277,-11.4364,0;2.9849,-6.2597,0;4.9312,-10.4214,0;3.5819,-7.0651,0;-1.554,-2.8429,0;-4.7339,-4.2486,0;2.1273,-2.4497,0;4.7268,-4.8087,0;5.0475,-3.344,0;2.1518,-10.271,0;3.3,-5.2696,0;-2.1227,-5.8326,0;1.2687,-9.0592,0;3.934,-2.3321,0;-3.619,-5.6752,0;-1.3001,.2469,0;1.3001,.2469,0;4.2574,-8.745,0;-3.3449,-3.0872,0;-1.3012,1.7514,0;1.3012,1.7514,0;.892,-4.1554,0;1.8339,-5.3086,0;-.6852,-5.5744,0;-2.1927,-8.9513,0;-1.2792,-9.3582,0;-1.9395,-9.6115,0;-.619,-9.105,0;-.2121,-8.1916,0;.0412,-8.8518,0;-2.0389,-7.3776,0;-2.4459,-8.2911,0;-2.6991,-7.6308,0;4.6284,-7.4586,0;4.5246,-6.464,0;5.0738,-6.9094,0;-.5,-1,0;.5,-1,0;-1.3787,-7.1244,0;-.4653,-7.5314,0;.5,-3,0;-.5,-3,0;1.033,-6.5647,0;1.0887,-7.3343,0;-.5,-2,0;.3672,-6.6363,0;.5,-2,0;
Duplicates	CHEMBL5185313_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185313_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185313_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185313_p7.sdf