CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195734_p7 (2538466)

Formula C₃₈H₃₇Cl₂F₂N₃O₅

MW 724.63

InChIKey CHNAPUBHXDSXOI-TUIPZZIYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 50

Number_Rings 5

Number_Bonds 92

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 8.29

logP 8.8522

PSA 121.34

MR 194.085

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.64888

PM7_Total_Energy_ev -8663.92771

PM7_Electronic_Energy_ev -99758.72158

PM7_Dipole_Debye 46.36167

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.819

PM7_LUMO_Energy_ev -2.039

PM7_COSMO_Area_square_ang 613.94

PM7_COSMO_Volue_cubic_ang 826.18

PM7_Electron_Affinity_ev 2.039

PM7_Ionization_Energy_ev 6.819

PM7_Energy_Gap_ev 4.78

PM7_Global_Hardness_ev 2.39

PM7_Global_Softness_ev 0.41841004184100417

PM7_Chemical_Potential_ev -4.429

PM7_Electronigativity_ev 4.429

PM7_Back_Donation_Energy_ev -0.5975

PM7_Electrophilicity_ev 4.103774267782427

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

SMILES c1ccc(cc1)C(=O)NCC2(C(C([NH2+]C2CC(C)(C)C)C(=O)Nc3ccc(cc3OC)C(=O)[O-])c4cccc(c4F)Cl)c5ccc(cc5F)Cl

Canonical_SMILES COc1cc(ccc1NC(=O)[C@@H]1[NH2+][C@H]([C@]([C@H]1c1cccc(c1F)Cl)(CNC(=O)c1ccccc1)c1ccc(cc1F)Cl)CC(C)(C)C)C(=O)O

InChI 1/C38H37Cl2F2N3O5/c1-37(2,3)19-30-38(25-15-14-23(39)18-27(25)41,20-43-34(46)21-9-6-5-7-10-21)31(24-11-8-12-26(40)32(24)42)33(45-30)35(47)44-28-16-13-22(36(48)49)17-29(28)50-4/h5-18,30-31,33,45H,19-20H2,1-4H3,(H,43,46)(H,44,47)(H,48,49)/f/h43-45H

InChI_3D 1S/C38H37Cl2F2N3O5/c1-37(2,3)19-30-38(25-15-14-23(39)18-27(25)41,20-43-34(46)21-9-6-5-7-10-21)31(24-11-8-12-26(40)32(24)42)33(45-30)35(47)44-28-16-13-22(36(48)49)17-29(28)50-4/h5-18,30-31,33,45H,19-20H2,1-4H3,(H,43,46)(H,44,47)(H,48,49)/p+1/t30-,31-,33+,38-/m0/s1

AuxInfo 1/1/N:32,33,34,35,1,2,3,4,5,6,8,11,7,12,9,10,13,14,36,37,15,16,23,17,18,24,21,19,20,30,28,22,29,25,27,26,38,31,49,50,47,48,41,40,39,42,44,43,45,46/E:(1,2,3)(6,7)(9,10)(48,49)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOO-OFFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;d4;;d7;s4;d9;;;d5s6;s7d13;s8;s9;s10;s13d19;s14d18;d17;s12d14;d11s22;s15;s16;;s17;s27s28;;s18s28s30;;;;;s30;s31;s32s33s34s36;s29s30;s19s27;s25s37;d25;d26;d27;s26;s20s35;s21;s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s28;s29;s30;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s39;s40;s41;s39;/rC:1.2033,-6.3168,0;.393,-5.7307,0;2.1184,-5.9134,0;1.202,-3.1436,0;.4989,-4.7311,0;2.2243,-4.9138,0;-4.6446,-.9831,0;1.094,-2.1494,0;3.0174,-1.3191,0;-3.7308,-.5769,0;.3891,-3.7349,0;4.0003,-1.5296,0;-5.354,.6004,0;4.3638,.1669,0;1.4151,-4.3176,0;-5.4567,-.3996,0;.1814,-1.7406,0;2.7127,-.3666,0;-3.6281,.4231,0;-4.4392,1.0167,0;3.3809,.3774,0;-.6315,-2.3319,0;4.6785,-.7877,0;-.5317,-3.3321,0;1.5994,-2.5773,0;-6.3687,-.8098,0;-1.9056,.241,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;3.1918,4.1974,0;3.5563,2.831,0;1.8253,3.8328,0;-5.1474,2.5974,0;2.1899,2.4664,0;.8962,-.9944,0;2.6908,3.3319,0;.5008,1.5426,0;-2.7143,.8292,0;.7908,-1.9889,0;2.5133,-2.1713,0;-6.4695,-1.8047,0;-2.0108,-.7535,0;-7.18,-.2251,0;-4.337,2.0115,0;3.072,1.3285,0;-1.5441,-1.923,0;5.6563,-.9972,0;-1.3404,-3.9203,0;1.1506,-6.814,0;-.0636,-5.9344,0;2.5222,-6.2082,0;1.6592,-3.3461,0;.0938,-4.4381,0;2.6818,-4.7122,0;-4.6957,-1.4805,0;1.4984,-1.8553,0;2.6817,-1.6896,0;-3.326,-.8704,0;.4432,-4.232,0;4.1526,-2.0059,0;-5.7601,.8921,0;4.6978,.5389,0;-.4893,-.1031,0;-.5571,1.3845,0;1.7697,.7476,0;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;-5.4403,2.1922,0;-4.8544,3.0026,0;-5.5526,2.8903,0;1.7572,2.7169,0;2.6227,2.216,0;1.3934,-1.0471,0;.399,-.9418,0;.1654,1.9134,0;-2.6617,1.3265,0;.3339,-2.1919,0;.835,1.9145,0;

Duplicates CHEMBL5195734_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195734_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195734_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195734_p7.sdf

Formula	C₃₈H₃₇Cl₂F₂N₃O₅
MW	724.63
InChIKey	CHNAPUBHXDSXOI-TUIPZZIYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	50
Number_Rings	5
Number_Bonds	92
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	8.29
logP	8.8522
PSA	121.34
MR	194.085
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.64888
PM7_Total_Energy_ev	-8663.92771
PM7_Electronic_Energy_ev	-99758.72158
PM7_Dipole_Debye	46.36167
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.819
PM7_LUMO_Energy_ev	-2.039
PM7_COSMO_Area_square_ang	613.94
PM7_COSMO_Volue_cubic_ang	826.18
PM7_Electron_Affinity_ev	2.039
PM7_Ionization_Energy_ev	6.819
PM7_Energy_Gap_ev	4.78
PM7_Global_Hardness_ev	2.39
PM7_Global_Softness_ev	0.41841004184100417
PM7_Chemical_Potential_ev	-4.429
PM7_Electronigativity_ev	4.429
PM7_Back_Donation_Energy_ev	-0.5975
PM7_Electrophilicity_ev	4.103774267782427
OPENEYE_Name	4-[[(2~{R},3~{S},4~{S},5~{S})-4-(benzamidomethyl)-3-(3-chloro-2-fluoro-phenyl)-4-(4-chloro-2-fluoro-phenyl)-5-(2,2-dimethylpropyl)pyrrolidin-1-ium-2-carbonyl]amino]-3-methoxy-benzoate
SMILES	c1ccc(cc1)C(=O)NCC2(C(C([NH2+]C2CC(C)(C)C)C(=O)Nc3ccc(cc3OC)C(=O)[O-])c4cccc(c4F)Cl)c5ccc(cc5F)Cl
Canonical_SMILES	COc1cc(ccc1NC(=O)[C@@H]1[NH2+][C@H]([C@]([C@H]1c1cccc(c1F)Cl)(CNC(=O)c1ccccc1)c1ccc(cc1F)Cl)CC(C)(C)C)C(=O)O
InChI	1/C38H37Cl2F2N3O5/c1-37(2,3)19-30-38(25-15-14-23(39)18-27(25)41,20-43-34(46)21-9-6-5-7-10-21)31(24-11-8-12-26(40)32(24)42)33(45-30)35(47)44-28-16-13-22(36(48)49)17-29(28)50-4/h5-18,30-31,33,45H,19-20H2,1-4H3,(H,43,46)(H,44,47)(H,48,49)/f/h43-45H
InChI_3D	1S/C38H37Cl2F2N3O5/c1-37(2,3)19-30-38(25-15-14-23(39)18-27(25)41,20-43-34(46)21-9-6-5-7-10-21)31(24-11-8-12-26(40)32(24)42)33(45-30)35(47)44-28-16-13-22(36(48)49)17-29(28)50-4/h5-18,30-31,33,45H,19-20H2,1-4H3,(H,43,46)(H,44,47)(H,48,49)/p+1/t30-,31-,33+,38-/m0/s1
AuxInfo	1/1/N:32,33,34,35,1,2,3,4,5,6,8,11,7,12,9,10,13,14,36,37,15,16,23,17,18,24,21,19,20,30,28,22,29,25,27,26,38,31,49,50,47,48,41,40,39,42,44,43,45,46/E:(1,2,3)(6,7)(9,10)(48,49)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOO-OFFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;d4;;d7;s4;d9;;;d5s6;s7d13;s8;s9;s10;s13d19;s14d18;d17;s12d14;d11s22;s15;s16;;s17;s27s28;;s18s28s30;;;;;s30;s31;s32s33s34s36;s29s30;s19s27;s25s37;d25;d26;d27;s26;s20s35;s21;s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s28;s29;s30;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s39;s40;s41;s39;/rC:1.2033,-6.3168,0;.393,-5.7307,0;2.1184,-5.9134,0;1.202,-3.1436,0;.4989,-4.7311,0;2.2243,-4.9138,0;-4.6446,-.9831,0;1.094,-2.1494,0;3.0174,-1.3191,0;-3.7308,-.5769,0;.3891,-3.7349,0;4.0003,-1.5296,0;-5.354,.6004,0;4.3638,.1669,0;1.4151,-4.3176,0;-5.4567,-.3996,0;.1814,-1.7406,0;2.7127,-.3666,0;-3.6281,.4231,0;-4.4392,1.0167,0;3.3809,.3774,0;-.6315,-2.3319,0;4.6785,-.7877,0;-.5317,-3.3321,0;1.5994,-2.5773,0;-6.3687,-.8098,0;-1.9056,.241,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;3.1918,4.1974,0;3.5563,2.831,0;1.8253,3.8328,0;-5.1474,2.5974,0;2.1899,2.4664,0;.8962,-.9944,0;2.6908,3.3319,0;.5008,1.5426,0;-2.7143,.8292,0;.7908,-1.9889,0;2.5133,-2.1713,0;-6.4695,-1.8047,0;-2.0108,-.7535,0;-7.18,-.2251,0;-4.337,2.0115,0;3.072,1.3285,0;-1.5441,-1.923,0;5.6563,-.9972,0;-1.3404,-3.9203,0;1.1506,-6.814,0;-.0636,-5.9344,0;2.5222,-6.2082,0;1.6592,-3.3461,0;.0938,-4.4381,0;2.6818,-4.7122,0;-4.6957,-1.4805,0;1.4984,-1.8553,0;2.6817,-1.6896,0;-3.326,-.8704,0;.4432,-4.232,0;4.1526,-2.0059,0;-5.7601,.8921,0;4.6978,.5389,0;-.4893,-.1031,0;-.5571,1.3845,0;1.7697,.7476,0;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;-5.4403,2.1922,0;-4.8544,3.0026,0;-5.5526,2.8903,0;1.7572,2.7169,0;2.6227,2.216,0;1.3934,-1.0471,0;.399,-.9418,0;.1654,1.9134,0;-2.6617,1.3265,0;.3339,-2.1919,0;.835,1.9145,0;
Duplicates	CHEMBL5195734_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195734_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195734_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195734_p7.sdf