CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188708_p7 (2530703)

Formula C₃₇H₃₉Cl₂F₂N₄O₄

MW 712.65

InChIKey SBKNMMOQCPQLRA-NAEHVRJMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 89

Number_Heavy_Atoms 49

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 7.6

logP 7.1899

PSA 121.74

MR 192.716

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.12658

PM7_Total_Energy_ev -8450.47997

PM7_Electronic_Energy_ev -97481.63456

PM7_Dipole_Debye 53.05579

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.502

PM7_LUMO_Energy_ev -5.338

PM7_COSMO_Area_square_ang 617.82

PM7_COSMO_Volue_cubic_ang 828.38

PM7_Electron_Affinity_ev 5.338

PM7_Ionization_Energy_ev 8.502

PM7_Energy_Gap_ev 3.164

PM7_Global_Hardness_ev 1.582

PM7_Global_Softness_ev 0.6321112515802781

PM7_Chemical_Potential_ev -6.92

PM7_Electronigativity_ev 6.92

PM7_Back_Donation_Energy_ev -0.3955

PM7_Electrophilicity_ev 15.134766118836914

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-[(3-pyridylmethylammonio)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+]Cc4cccnc4)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+]Cc1cccnc1)c1ccc(cc1F)Cl)CC(C)(C)C)C(=O)O

InChI 1/C37H38Cl2F2N4O4/c1-36(2,3)17-30-37(25-12-11-23(38)16-27(25)40,20-43-19-21-7-6-14-42-18-21)31(24-8-5-9-26(39)32(24)41)33(45-30)34(46)44-28-13-10-22(35(47)48)15-29(28)49-4/h5-16,18,30-31,33,43,45H,17,19-20H2,1-4H3,(H,44,46)(H,47,48)/p+1/fC37H39Cl2F2N4O4/h43-45H/q+1

InChI_3D 1S/C37H38Cl2F2N4O4/c1-36(2,3)17-30-37(25-12-11-23(38)16-27(25)40,20-43-19-21-7-6-14-42-18-21)31(24-8-5-9-26(39)32(24)41)33(45-30)34(46)44-28-13-10-22(35(47)48)15-29(28)49-4/h5-16,18,30-31,33,43,45H,17,19-20H2,1-4H3,(H,44,46)(H,47,48)/p+2/t30-,31-,33+,37-/m0/s1

AuxInfo 1/1/N:30,31,32,33,1,2,6,4,8,3,9,5,7,12,10,11,35,13,34,36,17,14,22,15,16,23,20,18,19,28,26,21,27,25,24,37,29,48,49,46,47,38,41,40,39,43,42,44,45/E:(1,2,3)(47,48)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NN+OOO-OFFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;d2;d3;s1;d5;;;s2;;s3d10;s4;s5;s6d13;s7;s10d18;s11d16;d15;s9d11;d8s21;s14;;s15;s25s26;;s16s26s28;;;;;s17;s28;s29;s30s31s32s35;d12s13;s27s28;s18s25;s34s36;d24;d25;s24;s19s33;s20;s21;s22;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;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:6.2705,2.4029,0;-.8675,.4975,0;10.4538,-.1945,0;6.056,1.4261,0;3.7042,-3.8343,0;;9.4593,-.2998,0;5.5261,3.0784,0;3.1116,-4.6462,0;10.6415,-1.9194,0;1.7102,-3.6232,0;-.8675,1.5027,0;.8675,1.5027,0;11.0469,-.9996,0;5.1046,1.118,0;3.2969,-2.921,0;.8675,.4975,0;9.0539,-1.2196,0;9.6429,-2.0341,0;2.3029,-2.8113,0;4.3602,1.7935,0;2.1115,-4.5448,0;4.5671,2.7771,0;12.0409,-.8899,0;7.471,-.5164,0;4.7366,-.5929,0;5.7307,-.7006,0;5.071,-2.18,0;4.3287,-1.5075,0;6.8302,-4.61,0;7.0538,-3.2136,0;5.4337,-4.3864,0;9.8304,-3.756,0;1.7328,-.0038,0;5.6574,-2.99,0;3.4634,-1.0063,0;6.2438,-3.8,0;0,2.0104,0;5.9415,-1.6786,0;8.0594,-1.3249,0;2.5981,-.505,0;12.4429,.0257,0;7.877,.3975,0;12.6328,-1.6959,0;9.2396,-2.9491,0;1.8995,-1.8963,0;3.4088,1.4853,0;1.5219,-5.3524,0;3.8266,3.4491,0;6.7468,2.5549,0;-1.3001,.2469,0;10.6554,.2631,0;6.4262,1.0901,0;4.2014,-3.887,0;0,-.5,0;9.1645,.104,0;5.6333,3.5667,0;3.3152,-5.1028,0;10.9381,-2.3219,0;1.2132,-3.5684,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.2613,-.4376,0;5.7314,-.2006,0;4.6986,-2.5137,0;6.4251,-4.9032,0;7.2352,-4.3168,0;7.1234,-5.0151,0;6.7606,-2.8086,0;7.4588,-2.9204,0;7.347,-3.6186,0;5.7269,-4.7914,0;5.0287,-4.6796,0;5.1405,-3.9814,0;10.2338,-3.4606,0;9.427,-4.0514,0;10.1258,-4.1594,0;1.9834,.4289,0;1.4822,-.4364,0;6.0624,-2.6968,0;5.2523,-3.2832,0;3.2128,-1.4389,0;3.714,-.5736,0;6.4168,-1.5234,0;7.8564,-1.7819,0;2.8487,-.0724,0;6.145,-2.1353,0;2.3475,-.9377,0;

Duplicates CHEMBL5188708_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188708_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188708_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188708_p7.sdf

Formula	C₃₇H₃₉Cl₂F₂N₄O₄
MW	712.65
InChIKey	SBKNMMOQCPQLRA-NAEHVRJMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	89
Number_Heavy_Atoms	49
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	7.6
logP	7.1899
PSA	121.74
MR	192.716
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.12658
PM7_Total_Energy_ev	-8450.47997
PM7_Electronic_Energy_ev	-97481.63456
PM7_Dipole_Debye	53.05579
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.502
PM7_LUMO_Energy_ev	-5.338
PM7_COSMO_Area_square_ang	617.82
PM7_COSMO_Volue_cubic_ang	828.38
PM7_Electron_Affinity_ev	5.338
PM7_Ionization_Energy_ev	8.502
PM7_Energy_Gap_ev	3.164
PM7_Global_Hardness_ev	1.582
PM7_Global_Softness_ev	0.6321112515802781
PM7_Chemical_Potential_ev	-6.92
PM7_Electronigativity_ev	6.92
PM7_Back_Donation_Energy_ev	-0.3955
PM7_Electrophilicity_ev	15.134766118836914
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-[(3-pyridylmethylammonio)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+]Cc4cccnc4)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+]Cc1cccnc1)c1ccc(cc1F)Cl)CC(C)(C)C)C(=O)O
InChI	1/C37H38Cl2F2N4O4/c1-36(2,3)17-30-37(25-12-11-23(38)16-27(25)40,20-43-19-21-7-6-14-42-18-21)31(24-8-5-9-26(39)32(24)41)33(45-30)34(46)44-28-13-10-22(35(47)48)15-29(28)49-4/h5-16,18,30-31,33,43,45H,17,19-20H2,1-4H3,(H,44,46)(H,47,48)/p+1/fC37H39Cl2F2N4O4/h43-45H/q+1
InChI_3D	1S/C37H38Cl2F2N4O4/c1-36(2,3)17-30-37(25-12-11-23(38)16-27(25)40,20-43-19-21-7-6-14-42-18-21)31(24-8-5-9-26(39)32(24)41)33(45-30)34(46)44-28-13-10-22(35(47)48)15-29(28)49-4/h5-16,18,30-31,33,43,45H,17,19-20H2,1-4H3,(H,44,46)(H,47,48)/p+2/t30-,31-,33+,37-/m0/s1
AuxInfo	1/1/N:30,31,32,33,1,2,6,4,8,3,9,5,7,12,10,11,35,13,34,36,17,14,22,15,16,23,20,18,19,28,26,21,27,25,24,37,29,48,49,46,47,38,41,40,39,43,42,44,45/E:(1,2,3)(47,48)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NN+OOO-OFFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;d2;d3;s1;d5;;;s2;;s3d10;s4;s5;s6d13;s7;s10d18;s11d16;d15;s9d11;d8s21;s14;;s15;s25s26;;s16s26s28;;;;;s17;s28;s29;s30s31s32s35;d12s13;s27s28;s18s25;s34s36;d24;d25;s24;s19s33;s20;s21;s22;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;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:6.2705,2.4029,0;-.8675,.4975,0;10.4538,-.1945,0;6.056,1.4261,0;3.7042,-3.8343,0;;9.4593,-.2998,0;5.5261,3.0784,0;3.1116,-4.6462,0;10.6415,-1.9194,0;1.7102,-3.6232,0;-.8675,1.5027,0;.8675,1.5027,0;11.0469,-.9996,0;5.1046,1.118,0;3.2969,-2.921,0;.8675,.4975,0;9.0539,-1.2196,0;9.6429,-2.0341,0;2.3029,-2.8113,0;4.3602,1.7935,0;2.1115,-4.5448,0;4.5671,2.7771,0;12.0409,-.8899,0;7.471,-.5164,0;4.7366,-.5929,0;5.7307,-.7006,0;5.071,-2.18,0;4.3287,-1.5075,0;6.8302,-4.61,0;7.0538,-3.2136,0;5.4337,-4.3864,0;9.8304,-3.756,0;1.7328,-.0038,0;5.6574,-2.99,0;3.4634,-1.0063,0;6.2438,-3.8,0;0,2.0104,0;5.9415,-1.6786,0;8.0594,-1.3249,0;2.5981,-.505,0;12.4429,.0257,0;7.877,.3975,0;12.6328,-1.6959,0;9.2396,-2.9491,0;1.8995,-1.8963,0;3.4088,1.4853,0;1.5219,-5.3524,0;3.8266,3.4491,0;6.7468,2.5549,0;-1.3001,.2469,0;10.6554,.2631,0;6.4262,1.0901,0;4.2014,-3.887,0;0,-.5,0;9.1645,.104,0;5.6333,3.5667,0;3.3152,-5.1028,0;10.9381,-2.3219,0;1.2132,-3.5684,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.2613,-.4376,0;5.7314,-.2006,0;4.6986,-2.5137,0;6.4251,-4.9032,0;7.2352,-4.3168,0;7.1234,-5.0151,0;6.7606,-2.8086,0;7.4588,-2.9204,0;7.347,-3.6186,0;5.7269,-4.7914,0;5.0287,-4.6796,0;5.1405,-3.9814,0;10.2338,-3.4606,0;9.427,-4.0514,0;10.1258,-4.1594,0;1.9834,.4289,0;1.4822,-.4364,0;6.0624,-2.6968,0;5.2523,-3.2832,0;3.2128,-1.4389,0;3.714,-.5736,0;6.4168,-1.5234,0;7.8564,-1.7819,0;2.8487,-.0724,0;6.145,-2.1353,0;2.3475,-.9377,0;
Duplicates	CHEMBL5188708_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188708_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188708_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188708_p7.sdf