CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186698_p7 (2528571)

Formula C₃₄H₃₇Cl₂F₂N₃O₅

MW 676.59

InChIKey DHPQQSZQGUOUAS-ZTVOATTRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 46

Number_Rings 4

Number_Bonds 87

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 7.09

logP 7.9484

PSA 121.34

MR 178.99

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.33048

PM7_Total_Energy_ev -8173.24763

PM7_Electronic_Energy_ev -91284.84555

PM7_Dipole_Debye 45.51041

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.836

PM7_LUMO_Energy_ev -1.838

PM7_COSMO_Area_square_ang 576.74

PM7_COSMO_Volue_cubic_ang 776.38

PM7_Electron_Affinity_ev 1.838

PM7_Ionization_Energy_ev 6.836

PM7_Energy_Gap_ev 4.998

PM7_Global_Hardness_ev 2.499

PM7_Global_Softness_ev 0.4001600640256102

PM7_Chemical_Potential_ev -4.337

PM7_Electronigativity_ev 4.337

PM7_Back_Donation_Energy_ev -0.62475

PM7_Electrophilicity_ev 3.7634191676670667

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-[(propanoylamino)methyl]pyrrolidin-1-ium-2-carbonyl]amino]-3-methoxy-benzoate

SMILES c1cc(c(c(c1)Cl)F)C2C([NH2+]C(C2(c3ccc(cc3F)Cl)CNC(=O)CC)CC(C)(C)C)C(=O)Nc4ccc(cc4OC)C(=O)[O-]

Canonical_SMILES CCC(=O)NC[C@@]1([C@@H]([NH2+][C@H]([C@@H]1c1cccc(c1F)Cl)C(=O)Nc1ccc(cc1OC)C(=O)O)CC(C)(C)C)c1ccc(cc1F)Cl

InChI 1/C34H37Cl2F2N3O5/c1-6-27(42)39-17-34(21-12-11-19(35)15-23(21)37)26(16-33(2,3)4)41-30(28(34)20-8-7-9-22(36)29(20)38)31(43)40-24-13-10-18(32(44)45)14-25(24)46-5/h7-15,26,28,30,41H,6,16-17H2,1-5H3,(H,39,42)(H,40,43)(H,44,45)/f/h39-41H

InChI_3D 1S/C34H37Cl2F2N3O5/c1-6-27(42)39-17-34(21-12-11-19(35)15-23(21)37)26(16-33(2,3)4)41-30(28(34)20-8-7-9-22(36)29(20)38)31(43)40-24-13-10-18(32(44)45)14-25(24)46-5/h7-15,26,28,30,41H,6,16-17H2,1-5H3,(H,39,42)(H,40,43)(H,44,45)/p+1/t26-,28-,30+,34-/m0/s1

AuxInfo 1/1/N:26,27,28,29,30,31,1,3,6,2,7,4,5,8,9,32,33,10,17,11,12,18,15,13,14,24,21,22,16,23,20,19,34,25,45,46,43,44,37,36,35,40,39,38,41,42/E:(2,3,4)(44,45)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOO-OFFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d2;s1;d4;;;s2d8;s3;s4;s5;s8d13;s9d12;d11;s7d9;d6s16;s10;;;s11;s20s22;;s12s22s24;;;;;;s21s26;s24;s25;s27s28s29s32;s23s24;s13s20;s21s33;d19;d20;d21;s19;s14s30;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s23;s24;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s35;s36;s37;s35;/rC:1.1243,-2.3977,0;-3.9593,-.6785,0;1.0163,-1.4035,0;3.0174,-1.3191,0;-3.0455,-.2722,0;.3114,-2.989,0;4.0003,-1.5296,0;-4.6687,.905,0;4.3638,.1669,0;-4.7714,-.0949,0;.1037,-.9946,0;2.7127,-.3666,0;-2.9427,.7277,0;-3.7538,1.3214,0;3.3809,.3774,0;-.7092,-1.5859,0;4.6785,-.7877,0;-.6095,-2.5861,0;-5.6834,-.5051,0;-1.2203,.5456,0;1.5204,-3.3231,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;1.3097,-5.312,0;3.1918,4.1974,0;3.5563,2.831,0;1.8253,3.8328,0;-4.462,2.902,0;1.4151,-4.3176,0;2.1899,2.4664,0;.8172,-1.7403,0;2.6908,3.3319,0;.5008,1.5426,0;-2.029,1.1339,0;.7118,-2.7347,0;-5.7841,-1.5001,0;-1.3254,-.4488,0;2.4343,-2.9171,0;-6.4946,.0796,0;-3.6516,2.3162,0;3.072,1.3285,0;-1.6218,-1.177,0;5.6563,-.9972,0;-1.4182,-3.1744,0;1.5815,-2.6001,0;-4.0104,-1.1759,0;1.4206,-1.1094,0;2.6817,-1.6896,0;-2.6407,-.5658,0;.3654,-3.4861,0;4.1526,-2.0059,0;-5.0747,1.1967,0;4.6978,.5389,0;-.4893,-.1031,0;-.5571,1.3845,0;1.7697,.7476,0;1.8069,-5.3647,0;1.2571,-5.8092,0;.8125,-5.2594,0;2.759,4.4479,0;3.6245,3.9469,0;3.4422,4.6301,0;3.8068,3.2637,0;3.3059,2.3982,0;3.9891,2.5805,0;2.0758,4.2656,0;1.5749,3.4001,0;1.3926,4.0833,0;-4.755,2.4968,0;-4.1691,3.3072,0;-4.8672,3.195,0;1.9123,-4.3702,0;.9178,-4.2649,0;1.7572,2.7169,0;2.6227,2.216,0;1.3144,-1.7929,0;.32,-1.6876,0;.1654,1.9134,0;-1.9764,1.6311,0;.2549,-2.9377,0;.835,1.9145,0;

Duplicates CHEMBL5186698_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186698_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186698_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186698_p7.sdf

Formula	C₃₄H₃₇Cl₂F₂N₃O₅
MW	676.59
InChIKey	DHPQQSZQGUOUAS-ZTVOATTRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	46
Number_Rings	4
Number_Bonds	87
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	7.09
logP	7.9484
PSA	121.34
MR	178.99
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.33048
PM7_Total_Energy_ev	-8173.24763
PM7_Electronic_Energy_ev	-91284.84555
PM7_Dipole_Debye	45.51041
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.836
PM7_LUMO_Energy_ev	-1.838
PM7_COSMO_Area_square_ang	576.74
PM7_COSMO_Volue_cubic_ang	776.38
PM7_Electron_Affinity_ev	1.838
PM7_Ionization_Energy_ev	6.836
PM7_Energy_Gap_ev	4.998
PM7_Global_Hardness_ev	2.499
PM7_Global_Softness_ev	0.4001600640256102
PM7_Chemical_Potential_ev	-4.337
PM7_Electronigativity_ev	4.337
PM7_Back_Donation_Energy_ev	-0.62475
PM7_Electrophilicity_ev	3.7634191676670667
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-[(propanoylamino)methyl]pyrrolidin-1-ium-2-carbonyl]amino]-3-methoxy-benzoate
SMILES	c1cc(c(c(c1)Cl)F)C2C([NH2+]C(C2(c3ccc(cc3F)Cl)CNC(=O)CC)CC(C)(C)C)C(=O)Nc4ccc(cc4OC)C(=O)[O-]
Canonical_SMILES	CCC(=O)NC[C@@]1([C@@H]([NH2+][C@H]([C@@H]1c1cccc(c1F)Cl)C(=O)Nc1ccc(cc1OC)C(=O)O)CC(C)(C)C)c1ccc(cc1F)Cl
InChI	1/C34H37Cl2F2N3O5/c1-6-27(42)39-17-34(21-12-11-19(35)15-23(21)37)26(16-33(2,3)4)41-30(28(34)20-8-7-9-22(36)29(20)38)31(43)40-24-13-10-18(32(44)45)14-25(24)46-5/h7-15,26,28,30,41H,6,16-17H2,1-5H3,(H,39,42)(H,40,43)(H,44,45)/f/h39-41H
InChI_3D	1S/C34H37Cl2F2N3O5/c1-6-27(42)39-17-34(21-12-11-19(35)15-23(21)37)26(16-33(2,3)4)41-30(28(34)20-8-7-9-22(36)29(20)38)31(43)40-24-13-10-18(32(44)45)14-25(24)46-5/h7-15,26,28,30,41H,6,16-17H2,1-5H3,(H,39,42)(H,40,43)(H,44,45)/p+1/t26-,28-,30+,34-/m0/s1
AuxInfo	1/1/N:26,27,28,29,30,31,1,3,6,2,7,4,5,8,9,32,33,10,17,11,12,18,15,13,14,24,21,22,16,23,20,19,34,25,45,46,43,44,37,36,35,40,39,38,41,42/E:(2,3,4)(44,45)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOO-OFFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d2;s1;d4;;;s2d8;s3;s4;s5;s8d13;s9d12;d11;s7d9;d6s16;s10;;;s11;s20s22;;s12s22s24;;;;;;s21s26;s24;s25;s27s28s29s32;s23s24;s13s20;s21s33;d19;d20;d21;s19;s14s30;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s23;s24;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s35;s36;s37;s35;/rC:1.1243,-2.3977,0;-3.9593,-.6785,0;1.0163,-1.4035,0;3.0174,-1.3191,0;-3.0455,-.2722,0;.3114,-2.989,0;4.0003,-1.5296,0;-4.6687,.905,0;4.3638,.1669,0;-4.7714,-.0949,0;.1037,-.9946,0;2.7127,-.3666,0;-2.9427,.7277,0;-3.7538,1.3214,0;3.3809,.3774,0;-.7092,-1.5859,0;4.6785,-.7877,0;-.6095,-2.5861,0;-5.6834,-.5051,0;-1.2203,.5456,0;1.5204,-3.3231,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;1.3097,-5.312,0;3.1918,4.1974,0;3.5563,2.831,0;1.8253,3.8328,0;-4.462,2.902,0;1.4151,-4.3176,0;2.1899,2.4664,0;.8172,-1.7403,0;2.6908,3.3319,0;.5008,1.5426,0;-2.029,1.1339,0;.7118,-2.7347,0;-5.7841,-1.5001,0;-1.3254,-.4488,0;2.4343,-2.9171,0;-6.4946,.0796,0;-3.6516,2.3162,0;3.072,1.3285,0;-1.6218,-1.177,0;5.6563,-.9972,0;-1.4182,-3.1744,0;1.5815,-2.6001,0;-4.0104,-1.1759,0;1.4206,-1.1094,0;2.6817,-1.6896,0;-2.6407,-.5658,0;.3654,-3.4861,0;4.1526,-2.0059,0;-5.0747,1.1967,0;4.6978,.5389,0;-.4893,-.1031,0;-.5571,1.3845,0;1.7697,.7476,0;1.8069,-5.3647,0;1.2571,-5.8092,0;.8125,-5.2594,0;2.759,4.4479,0;3.6245,3.9469,0;3.4422,4.6301,0;3.8068,3.2637,0;3.3059,2.3982,0;3.9891,2.5805,0;2.0758,4.2656,0;1.5749,3.4001,0;1.3926,4.0833,0;-4.755,2.4968,0;-4.1691,3.3072,0;-4.8672,3.195,0;1.9123,-4.3702,0;.9178,-4.2649,0;1.7572,2.7169,0;2.6227,2.216,0;1.3144,-1.7929,0;.32,-1.6876,0;.1654,1.9134,0;-1.9764,1.6311,0;.2549,-2.9377,0;.835,1.9145,0;
Duplicates	CHEMBL5186698_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186698_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186698_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186698_p7.sdf