CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187340_p7 (2529244)

Formula C₃₇H₄₆Cl₂F₂N₄O₄

MW 719.7

InChIKey XJXDSLJECXYDEY-XUAJFQBUNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 96

Number_Heavy_Atoms 49

Number_Rings 5

Number_Bonds 100

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 8

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 7.48

logP 7.1373

PSA 125.46

MR 200.034

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 134.24885

PM7_Total_Energy_ev -8540.32401

PM7_Electronic_Energy_ev -108319.2386

PM7_Dipole_Debye 26.67959

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.961

PM7_LUMO_Energy_ev -5.656

PM7_COSMO_Area_square_ang 568.81

PM7_COSMO_Volue_cubic_ang 833.11

PM7_Electron_Affinity_ev 5.656

PM7_Ionization_Energy_ev 13.961

PM7_Energy_Gap_ev 8.305

PM7_Global_Hardness_ev 4.1525

PM7_Global_Softness_ev 0.2408187838651415

PM7_Chemical_Potential_ev -9.8085

PM7_Electronigativity_ev 9.8085

PM7_Back_Donation_Energy_ev -1.038125

PM7_Electrophilicity_ev 11.584186905478628

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-[(piperidin-1-ium-4-ylmethylammonio)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+]CC4CC[NH2+]CC4)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+]CC1CC[NH2+]CC1)c1ccc(cc1F)Cl)CC(C)(C)C)C(=O)O

InChI 1/C37H44Cl2F2N4O4/c1-36(2,3)18-30-37(25-10-9-23(38)17-27(25)40,20-43-19-21-12-14-42-15-13-21)31(24-6-5-7-26(39)32(24)41)33(45-30)34(46)44-28-11-8-22(35(47)48)16-29(28)49-4/h5-11,16-17,21,30-31,33,42-43,45H,12-15,18-20H2,1-4H3,(H,44,46)(H,47,48)/p+2/fC37H46Cl2F2N4O4/h42-45H/q+2

InChI_3D 1S/C37H44Cl2F2N4O4/c1-36(2,3)18-30-37(25-10-9-23(38)17-27(25)40,20-43-19-21-12-14-42-15-13-21)31(24-6-5-7-26(39)32(24)41)33(45-30)34(46)44-28-11-8-22(35(47)48)16-29(28)49-4/h5-11,16-17,21,30-31,33,42-43,45H,12-15,18-20H2,1-4H3,(H,44,46)(H,47,48)/p+3/t30-,31-,33+,37-/m0/s1

AuxInfo 1/1/N:30,31,32,33,1,3,6,2,7,4,5,21,22,23,24,8,9,35,34,36,27,10,17,11,12,18,15,13,14,28,25,16,26,20,19,37,29,48,49,46,47,38,41,40,39,43,42,44,45/E:(1,2,3)(12,13)(14,15)(47,48)/F:m/E:m/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NN+OOO-OFFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d2;s1;d4;;;s2d8;s3;s4;s5;s8d13;s9d12;d11;s7d9;d6s16;s10;;;;s21;s22;s11;s20s25;s21s22;;s12s25s28;;;;;s27;s28;s29;s30s31s32s35;s23s24;s26s28;s13s20;s34s36;d19;d20;s19;s14s33;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s38;s39;s40;s41;s38;s39;s41;/rC:-.9519,-5.6495,0;2.2736,-8.5778,0;-.0263,-5.2708,0;4.7536,-2.0529,0;2.2071,-7.58,0;-1.7449,-5.0317,0;5.452,-1.33,0;4.0052,-8.4673,0;4.2042,-.1245,0;3.1684,-9.0243,0;.1143,-4.2807,0;3.784,-1.808,0;3.0439,-7.023,0;3.9472,-7.4638,0;3.5058,-.8475,0;-.6787,-3.663,0;5.1808,-.3621,0;-1.6123,-4.0354,0;3.2306,-10.0223,0;2.0799,-5.584,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7369,-3.6252,0;2.0133,-4.5862,0;;3.3578,-3.6828,0;2.5682,-3.0667,0;6.7271,-5.3291,0;5.3897,-5.7885,0;6.2677,-3.9916,0;5.6757,-7.3536,0;.642,-.7667,0;4.9302,-4.451,0;1.9261,-2.3,0;5.8287,-4.8901,0;0,2.0104,0;3.0129,-4.6263,0;2.9773,-6.0252,0;1.2841,-1.5333,0;2.3973,-10.5752,0;1.2491,-6.1405,0;4.126,-10.4675,0;4.7796,-6.9098,0;2.5352,-.6068,0;-.538,-2.673,0;5.8756,.3571,0;-2.4012,-3.4208,0;-1.0201,-6.1448,0;1.8574,-8.8548,0;.3681,-5.5781,0;4.8907,-2.5338,0;1.7587,-7.3587,0;-2.2077,-5.2211,0;5.9368,-1.4524,0;4.4526,-8.6906,0;4.065,.3557,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.5026,-3.1835,0;1.5208,-4.6724,0;-.321,-.3833,0;3.6228,-3.2588,0;6.9466,-4.8798,0;7.1764,-5.5486,0;6.5076,-5.7783,0;5.8389,-6.008,0;4.9404,-5.569,0;5.1701,-6.2378,0;5.8184,-3.7721,0;6.7169,-4.2111,0;6.4872,-3.5423,0;5.8977,-6.9056,0;5.4538,-7.8017,0;6.1238,-7.5756,0;.2587,-1.0877,0;1.0254,-.4456,0;5.1497,-4.0018,0;4.7107,-4.9003,0;2.3095,-1.979,0;1.5428,-2.621,0;-.3221,2.3928,0;2.9414,-5.1212,0;3.3927,-5.7469,0;.9008,-1.8544,0;.3221,2.3928,0;3.4978,-4.7486,0;1.6674,-1.2123,0;

Duplicates CHEMBL5187340_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187340_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187340_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187340_p7.sdf

Formula	C₃₇H₄₆Cl₂F₂N₄O₄
MW	719.7
InChIKey	XJXDSLJECXYDEY-XUAJFQBUNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	96
Number_Heavy_Atoms	49
Number_Rings	5
Number_Bonds	100
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	8
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	7.48
logP	7.1373
PSA	125.46
MR	200.034
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	134.24885
PM7_Total_Energy_ev	-8540.32401
PM7_Electronic_Energy_ev	-108319.2386
PM7_Dipole_Debye	26.67959
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.961
PM7_LUMO_Energy_ev	-5.656
PM7_COSMO_Area_square_ang	568.81
PM7_COSMO_Volue_cubic_ang	833.11
PM7_Electron_Affinity_ev	5.656
PM7_Ionization_Energy_ev	13.961
PM7_Energy_Gap_ev	8.305
PM7_Global_Hardness_ev	4.1525
PM7_Global_Softness_ev	0.2408187838651415
PM7_Chemical_Potential_ev	-9.8085
PM7_Electronigativity_ev	9.8085
PM7_Back_Donation_Energy_ev	-1.038125
PM7_Electrophilicity_ev	11.584186905478628
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-[(piperidin-1-ium-4-ylmethylammonio)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+]CC4CC[NH2+]CC4)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+]CC1CC[NH2+]CC1)c1ccc(cc1F)Cl)CC(C)(C)C)C(=O)O
InChI	1/C37H44Cl2F2N4O4/c1-36(2,3)18-30-37(25-10-9-23(38)17-27(25)40,20-43-19-21-12-14-42-15-13-21)31(24-6-5-7-26(39)32(24)41)33(45-30)34(46)44-28-11-8-22(35(47)48)16-29(28)49-4/h5-11,16-17,21,30-31,33,42-43,45H,12-15,18-20H2,1-4H3,(H,44,46)(H,47,48)/p+2/fC37H46Cl2F2N4O4/h42-45H/q+2
InChI_3D	1S/C37H44Cl2F2N4O4/c1-36(2,3)18-30-37(25-10-9-23(38)17-27(25)40,20-43-19-21-12-14-42-15-13-21)31(24-6-5-7-26(39)32(24)41)33(45-30)34(46)44-28-11-8-22(35(47)48)16-29(28)49-4/h5-11,16-17,21,30-31,33,42-43,45H,12-15,18-20H2,1-4H3,(H,44,46)(H,47,48)/p+3/t30-,31-,33+,37-/m0/s1
AuxInfo	1/1/N:30,31,32,33,1,3,6,2,7,4,5,21,22,23,24,8,9,35,34,36,27,10,17,11,12,18,15,13,14,28,25,16,26,20,19,37,29,48,49,46,47,38,41,40,39,43,42,44,45/E:(1,2,3)(12,13)(14,15)(47,48)/F:m/E:m/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NN+OOO-OFFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d2;s1;d4;;;s2d8;s3;s4;s5;s8d13;s9d12;d11;s7d9;d6s16;s10;;;;s21;s22;s11;s20s25;s21s22;;s12s25s28;;;;;s27;s28;s29;s30s31s32s35;s23s24;s26s28;s13s20;s34s36;d19;d20;s19;s14s33;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s38;s39;s40;s41;s38;s39;s41;/rC:-.9519,-5.6495,0;2.2736,-8.5778,0;-.0263,-5.2708,0;4.7536,-2.0529,0;2.2071,-7.58,0;-1.7449,-5.0317,0;5.452,-1.33,0;4.0052,-8.4673,0;4.2042,-.1245,0;3.1684,-9.0243,0;.1143,-4.2807,0;3.784,-1.808,0;3.0439,-7.023,0;3.9472,-7.4638,0;3.5058,-.8475,0;-.6787,-3.663,0;5.1808,-.3621,0;-1.6123,-4.0354,0;3.2306,-10.0223,0;2.0799,-5.584,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7369,-3.6252,0;2.0133,-4.5862,0;;3.3578,-3.6828,0;2.5682,-3.0667,0;6.7271,-5.3291,0;5.3897,-5.7885,0;6.2677,-3.9916,0;5.6757,-7.3536,0;.642,-.7667,0;4.9302,-4.451,0;1.9261,-2.3,0;5.8287,-4.8901,0;0,2.0104,0;3.0129,-4.6263,0;2.9773,-6.0252,0;1.2841,-1.5333,0;2.3973,-10.5752,0;1.2491,-6.1405,0;4.126,-10.4675,0;4.7796,-6.9098,0;2.5352,-.6068,0;-.538,-2.673,0;5.8756,.3571,0;-2.4012,-3.4208,0;-1.0201,-6.1448,0;1.8574,-8.8548,0;.3681,-5.5781,0;4.8907,-2.5338,0;1.7587,-7.3587,0;-2.2077,-5.2211,0;5.9368,-1.4524,0;4.4526,-8.6906,0;4.065,.3557,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.5026,-3.1835,0;1.5208,-4.6724,0;-.321,-.3833,0;3.6228,-3.2588,0;6.9466,-4.8798,0;7.1764,-5.5486,0;6.5076,-5.7783,0;5.8389,-6.008,0;4.9404,-5.569,0;5.1701,-6.2378,0;5.8184,-3.7721,0;6.7169,-4.2111,0;6.4872,-3.5423,0;5.8977,-6.9056,0;5.4538,-7.8017,0;6.1238,-7.5756,0;.2587,-1.0877,0;1.0254,-.4456,0;5.1497,-4.0018,0;4.7107,-4.9003,0;2.3095,-1.979,0;1.5428,-2.621,0;-.3221,2.3928,0;2.9414,-5.1212,0;3.3927,-5.7469,0;.9008,-1.8544,0;.3221,2.3928,0;3.4978,-4.7486,0;1.6674,-1.2123,0;
Duplicates	CHEMBL5187340_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187340_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187340_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187340_p7.sdf