CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196857_p0 (2539698)

Formula C₃₁H₃₂Cl₂F₂N₂O₄

MW 605.51

InChIKey BOYCHYHLISHJKG-QSPFTBNGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 7.17

logP 7.837

PSA 87.66

MR 160.605

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -225.32221

PM7_Total_Energy_ev -7258.46638

PM7_Electronic_Energy_ev -74480.97675

PM7_Dipole_Debye 4.86267

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.968

PM7_LUMO_Energy_ev -0.856

PM7_COSMO_Area_square_ang 519.49

PM7_COSMO_Volue_cubic_ang 696.54

PM7_Electron_Affinity_ev 0.856

PM7_Ionization_Energy_ev 8.968

PM7_Energy_Gap_ev 8.112

PM7_Global_Hardness_ev 4.056

PM7_Global_Softness_ev 0.2465483234714004

PM7_Chemical_Potential_ev -4.912

PM7_Electronigativity_ev 4.912

PM7_Back_Donation_Energy_ev -1.014

PM7_Electrophilicity_ev 2.97432741617357

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-methyl-pyrrolidine-2-carbonyl]amino]-3-methoxy-benzoic acid

SMILES c1cc(c(c(c1)Cl)F)C2C(NC(C2(c3ccc(cc3F)Cl)C)CC(C)(C)C)C(=O)Nc4ccc(cc4OC)C(=O)O

Canonical_SMILES COc1cc(ccc1NC(=O)[C@@H]1N[C@H]([C@]([C@H]1c1cccc(c1F)Cl)(C)c1ccc(cc1F)Cl)CC(C)(C)C)C(=O)O

InChI 1/C31H32Cl2F2N2O4/c1-30(2,3)15-24-31(4,19-11-10-17(32)14-21(19)34)25(18-7-6-8-20(33)26(18)35)27(37-24)28(38)36-22-12-9-16(29(39)40)13-23(22)41-5/h6-14,24-25,27,37H,15H2,1-5H3,(H,36,38)(H,39,40)/f/h36,39H

InChI_3D 1S/C31H32Cl2F2N2O4/c1-30(2,3)15-24-31(4,19-11-10-17(32)14-21(19)34)25(18-7-6-8-20(33)26(18)35)27(37-24)28(38)36-22-12-9-16(29(39)40)13-23(22)41-5/h6-14,24-25,27,37H,15H2,1-5H3,(H,36,38)(H,39,40)/t24-,25-,27+,31-/m0/s1

AuxInfo 1/1/N:26,27,28,25,29,1,3,6,2,7,4,5,8,9,30,10,17,11,12,18,15,13,14,23,21,16,22,20,19,31,24,40,41,38,39,33,32,35,34,36,37/E:(1,2,3)(39,40)/F:26,27,28,25,29,1,3,6,2,7,4,5,8,9,30,10,17,11,12,18,15,13,14,23,21,16,22,20,19,31,24,40,41,38,39,33,32,35,36,34,37/E:(1,2,3)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d2;s1;d4;;;s2d8;s3;s4;s5;s8d13;s9d12;d11;s7d9;d6s16;s10;;s11;s20s21;;s12s21s23;s24;;;;;s23;s26s27s28s30;s22s23;s13s20;d19;d20;s19;s14s29;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s32;s33;s36;/rC:-.528,-3.3239,0;-4.6446,-.9831,0;-.6273,-2.3288,0;3.3809,.3774,0;-3.7308,-.5769,0;.3894,-3.7349,0;4.3638,.1669,0;-5.354,.6004,0;4.0003,-1.5296,0;-5.4567,-.3996,0;.1814,-1.7406,0;2.7127,-.3666,0;-3.6281,.4231,0;-4.4392,1.0167,0;3.0174,-1.3191,0;1.0987,-2.1516,0;4.6785,-.7877,0;1.2074,-3.1508,0;-6.3687,-.8098,0;-1.9056,.241,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;.8962,-.9944,0;2.8161,3.5483,0;3.1806,2.1819,0;1.4497,3.1837,0;-5.1474,2.5974,0;1.8142,1.8173,0;2.3151,2.6828,0;.5008,1.5426,0;-2.7143,.8292,0;-6.4695,-1.8047,0;-2.0108,-.7535,0;-7.18,-.2251,0;-4.337,2.0115,0;2.346,-2.0602,0;1.9074,-1.5633,0;5.6563,-.9972,0;2.12,-3.5597,0;-.9336,-3.6163,0;-4.6957,-1.4805,0;-1.0836,-2.1244,0;3.2264,.853,0;-3.326,-.8704,0;.439,-4.2324,0;4.6978,.5389,0;-5.7601,.8921,0;4.1526,-2.0059,0;-.4893,-.1031,0;-.5571,1.3845,0;1.7697,.7476,0;1.3934,-1.0471,0;.399,-.9418,0;.8435,-1.4917,0;2.3833,3.7987,0;3.2488,3.2978,0;3.0665,3.981,0;3.4311,2.6146,0;2.9302,1.7491,0;3.6134,1.9314,0;1.7001,3.6165,0;1.1992,2.751,0;1.0169,3.4342,0;-5.4403,2.1922,0;-4.8544,3.0026,0;-5.5526,2.8903,0;1.3815,2.0678,0;2.247,1.5668,0;.5,2.0426,0;-2.6617,1.3265,0;-7.636,-.4302,0;

Duplicates CHEMBL5196857_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196857_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196857_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196857_p0.sdf

Formula	C₃₁H₃₂Cl₂F₂N₂O₄
MW	605.51
InChIKey	BOYCHYHLISHJKG-QSPFTBNGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	7.17
logP	7.837
PSA	87.66
MR	160.605
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-225.32221
PM7_Total_Energy_ev	-7258.46638
PM7_Electronic_Energy_ev	-74480.97675
PM7_Dipole_Debye	4.86267
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.968
PM7_LUMO_Energy_ev	-0.856
PM7_COSMO_Area_square_ang	519.49
PM7_COSMO_Volue_cubic_ang	696.54
PM7_Electron_Affinity_ev	0.856
PM7_Ionization_Energy_ev	8.968
PM7_Energy_Gap_ev	8.112
PM7_Global_Hardness_ev	4.056
PM7_Global_Softness_ev	0.2465483234714004
PM7_Chemical_Potential_ev	-4.912
PM7_Electronigativity_ev	4.912
PM7_Back_Donation_Energy_ev	-1.014
PM7_Electrophilicity_ev	2.97432741617357
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-methyl-pyrrolidine-2-carbonyl]amino]-3-methoxy-benzoic acid
SMILES	c1cc(c(c(c1)Cl)F)C2C(NC(C2(c3ccc(cc3F)Cl)C)CC(C)(C)C)C(=O)Nc4ccc(cc4OC)C(=O)O
Canonical_SMILES	COc1cc(ccc1NC(=O)[C@@H]1N[C@H]([C@]([C@H]1c1cccc(c1F)Cl)(C)c1ccc(cc1F)Cl)CC(C)(C)C)C(=O)O
InChI	1/C31H32Cl2F2N2O4/c1-30(2,3)15-24-31(4,19-11-10-17(32)14-21(19)34)25(18-7-6-8-20(33)26(18)35)27(37-24)28(38)36-22-12-9-16(29(39)40)13-23(22)41-5/h6-14,24-25,27,37H,15H2,1-5H3,(H,36,38)(H,39,40)/f/h36,39H
InChI_3D	1S/C31H32Cl2F2N2O4/c1-30(2,3)15-24-31(4,19-11-10-17(32)14-21(19)34)25(18-7-6-8-20(33)26(18)35)27(37-24)28(38)36-22-12-9-16(29(39)40)13-23(22)41-5/h6-14,24-25,27,37H,15H2,1-5H3,(H,36,38)(H,39,40)/t24-,25-,27+,31-/m0/s1
AuxInfo	1/1/N:26,27,28,25,29,1,3,6,2,7,4,5,8,9,30,10,17,11,12,18,15,13,14,23,21,16,22,20,19,31,24,40,41,38,39,33,32,35,34,36,37/E:(1,2,3)(39,40)/F:26,27,28,25,29,1,3,6,2,7,4,5,8,9,30,10,17,11,12,18,15,13,14,23,21,16,22,20,19,31,24,40,41,38,39,33,32,35,36,34,37/E:(1,2,3)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d2;s1;d4;;;s2d8;s3;s4;s5;s8d13;s9d12;d11;s7d9;d6s16;s10;;s11;s20s21;;s12s21s23;s24;;;;;s23;s26s27s28s30;s22s23;s13s20;d19;d20;s19;s14s29;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s32;s33;s36;/rC:-.528,-3.3239,0;-4.6446,-.9831,0;-.6273,-2.3288,0;3.3809,.3774,0;-3.7308,-.5769,0;.3894,-3.7349,0;4.3638,.1669,0;-5.354,.6004,0;4.0003,-1.5296,0;-5.4567,-.3996,0;.1814,-1.7406,0;2.7127,-.3666,0;-3.6281,.4231,0;-4.4392,1.0167,0;3.0174,-1.3191,0;1.0987,-2.1516,0;4.6785,-.7877,0;1.2074,-3.1508,0;-6.3687,-.8098,0;-1.9056,.241,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;.8962,-.9944,0;2.8161,3.5483,0;3.1806,2.1819,0;1.4497,3.1837,0;-5.1474,2.5974,0;1.8142,1.8173,0;2.3151,2.6828,0;.5008,1.5426,0;-2.7143,.8292,0;-6.4695,-1.8047,0;-2.0108,-.7535,0;-7.18,-.2251,0;-4.337,2.0115,0;2.346,-2.0602,0;1.9074,-1.5633,0;5.6563,-.9972,0;2.12,-3.5597,0;-.9336,-3.6163,0;-4.6957,-1.4805,0;-1.0836,-2.1244,0;3.2264,.853,0;-3.326,-.8704,0;.439,-4.2324,0;4.6978,.5389,0;-5.7601,.8921,0;4.1526,-2.0059,0;-.4893,-.1031,0;-.5571,1.3845,0;1.7697,.7476,0;1.3934,-1.0471,0;.399,-.9418,0;.8435,-1.4917,0;2.3833,3.7987,0;3.2488,3.2978,0;3.0665,3.981,0;3.4311,2.6146,0;2.9302,1.7491,0;3.6134,1.9314,0;1.7001,3.6165,0;1.1992,2.751,0;1.0169,3.4342,0;-5.4403,2.1922,0;-4.8544,3.0026,0;-5.5526,2.8903,0;1.3815,2.0678,0;2.247,1.5668,0;.5,2.0426,0;-2.6617,1.3265,0;-7.636,-.4302,0;
Duplicates	CHEMBL5196857_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196857_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196857_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196857_p0.sdf