CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197279_p7 (2540142)

Formula C₃₅H₃₈Cl₂F₂N₅O₄

MW 701.62

InChIKey RDDBHCDHHFFBJD-NMVQDBOANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 87

Number_Heavy_Atoms 48

Number_Rings 5

Number_Bonds 91

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 9

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 6.58

logP 6.518

PSA 137.53

MR 187.067

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.02922

PM7_Total_Energy_ev -8377.22881

PM7_Electronic_Energy_ev -95396.81292

PM7_Dipole_Debye 52.24253

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.516

PM7_LUMO_Energy_ev -5.234

PM7_COSMO_Area_square_ang 597.28

PM7_COSMO_Volue_cubic_ang 797.36

PM7_Electron_Affinity_ev 5.234

PM7_Ionization_Energy_ev 8.516

PM7_Energy_Gap_ev 3.282

PM7_Global_Hardness_ev 1.641

PM7_Global_Softness_ev 0.6093845216331505

PM7_Chemical_Potential_ev -6.875

PM7_Electronigativity_ev 6.875

PM7_Back_Donation_Energy_ev -0.41025

PM7_Electrophilicity_ev 14.40147014015844

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~{H}-imidazol-5-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+]Cc4cnc[nH]4)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+]Cc1[nH]cnc1)c1ccc(cc1F)Cl)CC(C)(C)C)C(=O)O

InChI 1/C35H37Cl2F2N5O4/c1-34(2,3)14-28-35(17-40-15-21-16-41-18-42-21,23-10-9-20(36)13-25(23)38)29(22-6-5-7-24(37)30(22)39)31(44-28)32(45)43-26-11-8-19(33(46)47)12-27(26)48-4/h5-13,16,18,28-29,31,40,44H,14-15,17H2,1-4H3,(H,41,42)(H,43,45)(H,46,47)/p+1/fC35H38Cl2F2N5O4/h40,42-44H/q+1

InChI_3D 1S/C35H37Cl2F2N5O4/c1-34(2,3)14-28-35(17-40-15-21-16-41-18-42-21,23-10-9-20(36)13-25(23)38)29(22-6-5-7-24(37)30(22)39)31(44-28)32(45)43-26-11-8-19(33(46)47)12-27(26)48-4/h5-13,16,18,28-29,31,40,44H,14-15,17H2,1-4H3,(H,41,42)(H,43,45)(H,46,47)/p+2/t28-,29-,31+,35-/m0/s1

AuxInfo 1/1/N:28,29,30,31,1,3,6,2,7,4,5,8,9,33,32,10,34,11,12,19,21,13,14,20,17,15,16,26,24,18,25,23,22,35,27,47,48,45,46,40,36,37,39,38,42,41,43,44/E:(1,2,3)(46,47)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NN+OOO-OFFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d2;s1;d4;;;;;s2d8;s3;s4;s5;s8d15;s9d14;d13;s7d9;d6s18;d10;s12;;s13;s23s24;;s14s24s26;;;;;s21;s26;s27;s28s29s30s33;s10d11;s11s21;s25s26;s15s23;s32s34;d22;d23;s22;s16s31;s17;s18;s19;s20;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;s33;s33;s34;s34;s37;s38;s39;s40;s38;s40;/rC:-1.805,5.4554,0;-7.987,5.8219,0;-2.3953,4.6481,0;-6.138,.3984,0;-7.0358,5.5131,0;-2.2138,6.3737,0;-6.3458,-.5851,0;-7.4559,7.4737,0;-4.6483,-.9438,0;;1.3131,.9519,0;-8.2008,6.7988,0;-3.3901,4.7499,0;-5.1864,.7058,0;-6.2909,6.188,0;-6.4972,7.1718,0;-4.4405,.0397,0;-3.7989,5.6682,0;-5.602,-1.2612,0;-3.2128,6.4848,0;-.3065,.9519,0;-9.1533,7.1035,0;-4.4184,4.6694,0;-4.4169,3.3327,0;-5.1614,4.0002,0;-5.8209,2.5207,0;-4.8246,2.418,0;-9.5501,2.1263,0;-8.4505,1.237,0;-8.6608,3.2259,0;-5.9671,8.8207,0;-1.2577,1.2606,0;-7.5612,2.3366,0;-3.16,1.8779,0;-8.5556,2.2315,0;1.0014,0,0;.5007,1.5426,0;-6.0297,3.5033,0;-4.6265,5.6476,0;-2.2089,1.5692,0;-9.8933,6.4309,0;-3.4673,4.3606,0;-9.3657,8.0806,0;-5.7561,7.8432,0;-3.4903,.3512,0;-4.7937,5.7699,0;-5.8088,-2.2396,0;-3.6194,7.3984,0;-1.3078,5.4023,0;-8.3575,5.4862,0;-2.192,4.1913,0;-6.5095,.7331,0;-6.9311,5.0242,0;-1.9186,6.7773,0;-6.8216,-.7388,0;-7.5628,7.9622,0;-4.2754,-1.2768,0;-.2944,-.4041,0;1.7888,1.1058,0;-3.9837,3.0829,0;-5.4546,4.4052,0;-5.8202,2.0207,0;-9.6027,2.6235,0;-9.4975,1.6291,0;-10.0473,2.0737,0;-8.9477,1.1844,0;-7.9532,1.2896,0;-8.3979,.7398,0;-8.1636,3.2785,0;-9.158,3.1733,0;-8.7134,3.7232,0;-6.4559,8.7152,0;-5.4784,8.9262,0;-6.0726,9.3095,0;-1.1034,1.7361,0;-1.412,.785,0;-7.6138,2.8339,0;-7.5086,1.8394,0;-3.3144,1.4023,0;-3.0057,2.3534,0;.4999,2.0426,0;-6.2319,3.9606,0;-4.255,5.9822,0;-2.0545,2.0448,0;-6.5054,3.3495,0;-2.3632,1.0936,0;

Duplicates CHEMBL5197279_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197279_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197279_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197279_p7.sdf

Formula	C₃₅H₃₈Cl₂F₂N₅O₄
MW	701.62
InChIKey	RDDBHCDHHFFBJD-NMVQDBOANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	87
Number_Heavy_Atoms	48
Number_Rings	5
Number_Bonds	91
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	9
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	6.58
logP	6.518
PSA	137.53
MR	187.067
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.02922
PM7_Total_Energy_ev	-8377.22881
PM7_Electronic_Energy_ev	-95396.81292
PM7_Dipole_Debye	52.24253
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.516
PM7_LUMO_Energy_ev	-5.234
PM7_COSMO_Area_square_ang	597.28
PM7_COSMO_Volue_cubic_ang	797.36
PM7_Electron_Affinity_ev	5.234
PM7_Ionization_Energy_ev	8.516
PM7_Energy_Gap_ev	3.282
PM7_Global_Hardness_ev	1.641
PM7_Global_Softness_ev	0.6093845216331505
PM7_Chemical_Potential_ev	-6.875
PM7_Electronigativity_ev	6.875
PM7_Back_Donation_Energy_ev	-0.41025
PM7_Electrophilicity_ev	14.40147014015844
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~{H}-imidazol-5-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+]Cc4cnc[nH]4)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+]Cc1[nH]cnc1)c1ccc(cc1F)Cl)CC(C)(C)C)C(=O)O
InChI	1/C35H37Cl2F2N5O4/c1-34(2,3)14-28-35(17-40-15-21-16-41-18-42-21,23-10-9-20(36)13-25(23)38)29(22-6-5-7-24(37)30(22)39)31(44-28)32(45)43-26-11-8-19(33(46)47)12-27(26)48-4/h5-13,16,18,28-29,31,40,44H,14-15,17H2,1-4H3,(H,41,42)(H,43,45)(H,46,47)/p+1/fC35H38Cl2F2N5O4/h40,42-44H/q+1
InChI_3D	1S/C35H37Cl2F2N5O4/c1-34(2,3)14-28-35(17-40-15-21-16-41-18-42-21,23-10-9-20(36)13-25(23)38)29(22-6-5-7-24(37)30(22)39)31(44-28)32(45)43-26-11-8-19(33(46)47)12-27(26)48-4/h5-13,16,18,28-29,31,40,44H,14-15,17H2,1-4H3,(H,41,42)(H,43,45)(H,46,47)/p+2/t28-,29-,31+,35-/m0/s1
AuxInfo	1/1/N:28,29,30,31,1,3,6,2,7,4,5,8,9,33,32,10,34,11,12,19,21,13,14,20,17,15,16,26,24,18,25,23,22,35,27,47,48,45,46,40,36,37,39,38,42,41,43,44/E:(1,2,3)(46,47)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NN+OOO-OFFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d2;s1;d4;;;;;s2d8;s3;s4;s5;s8d15;s9d14;d13;s7d9;d6s18;d10;s12;;s13;s23s24;;s14s24s26;;;;;s21;s26;s27;s28s29s30s33;s10d11;s11s21;s25s26;s15s23;s32s34;d22;d23;s22;s16s31;s17;s18;s19;s20;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;s33;s33;s34;s34;s37;s38;s39;s40;s38;s40;/rC:-1.805,5.4554,0;-7.987,5.8219,0;-2.3953,4.6481,0;-6.138,.3984,0;-7.0358,5.5131,0;-2.2138,6.3737,0;-6.3458,-.5851,0;-7.4559,7.4737,0;-4.6483,-.9438,0;;1.3131,.9519,0;-8.2008,6.7988,0;-3.3901,4.7499,0;-5.1864,.7058,0;-6.2909,6.188,0;-6.4972,7.1718,0;-4.4405,.0397,0;-3.7989,5.6682,0;-5.602,-1.2612,0;-3.2128,6.4848,0;-.3065,.9519,0;-9.1533,7.1035,0;-4.4184,4.6694,0;-4.4169,3.3327,0;-5.1614,4.0002,0;-5.8209,2.5207,0;-4.8246,2.418,0;-9.5501,2.1263,0;-8.4505,1.237,0;-8.6608,3.2259,0;-5.9671,8.8207,0;-1.2577,1.2606,0;-7.5612,2.3366,0;-3.16,1.8779,0;-8.5556,2.2315,0;1.0014,0,0;.5007,1.5426,0;-6.0297,3.5033,0;-4.6265,5.6476,0;-2.2089,1.5692,0;-9.8933,6.4309,0;-3.4673,4.3606,0;-9.3657,8.0806,0;-5.7561,7.8432,0;-3.4903,.3512,0;-4.7937,5.7699,0;-5.8088,-2.2396,0;-3.6194,7.3984,0;-1.3078,5.4023,0;-8.3575,5.4862,0;-2.192,4.1913,0;-6.5095,.7331,0;-6.9311,5.0242,0;-1.9186,6.7773,0;-6.8216,-.7388,0;-7.5628,7.9622,0;-4.2754,-1.2768,0;-.2944,-.4041,0;1.7888,1.1058,0;-3.9837,3.0829,0;-5.4546,4.4052,0;-5.8202,2.0207,0;-9.6027,2.6235,0;-9.4975,1.6291,0;-10.0473,2.0737,0;-8.9477,1.1844,0;-7.9532,1.2896,0;-8.3979,.7398,0;-8.1636,3.2785,0;-9.158,3.1733,0;-8.7134,3.7232,0;-6.4559,8.7152,0;-5.4784,8.9262,0;-6.0726,9.3095,0;-1.1034,1.7361,0;-1.412,.785,0;-7.6138,2.8339,0;-7.5086,1.8394,0;-3.3144,1.4023,0;-3.0057,2.3534,0;.4999,2.0426,0;-6.2319,3.9606,0;-4.255,5.9822,0;-2.0545,2.0448,0;-6.5054,3.3495,0;-2.3632,1.0936,0;
Duplicates	CHEMBL5197279_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197279_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197279_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197279_p7.sdf