CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198421_p0 (2541343)

Formula C₃₁H₃₃Cl₂F₂N₃O₃

MW 604.53

InChIKey BUJKRAMZMRLBTD-ITJNHIRMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.53

logP 7.4188

PSA 90.46

MR 161.721

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.80184

PM7_Total_Energy_ev -7162.65964

PM7_Electronic_Energy_ev -74177.19044

PM7_Dipole_Debye 5.98374

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.078

PM7_LUMO_Energy_ev -0.784

PM7_COSMO_Area_square_ang 531.27

PM7_COSMO_Volue_cubic_ang 702.27

PM7_Electron_Affinity_ev 0.784

PM7_Ionization_Energy_ev 9.078

PM7_Energy_Gap_ev 8.294

PM7_Global_Hardness_ev 4.147

PM7_Global_Softness_ev 0.24113817217265493

PM7_Chemical_Potential_ev -4.931

PM7_Electronigativity_ev 4.931

PM7_Back_Donation_Energy_ev -1.03675

PM7_Electrophilicity_ev 2.9316085121774775

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-(methylaminomethyl)pyrrolidine-2-carbonyl]amino]benzoic acid

SMILES c1cc(c(c(c1)Cl)F)C2C(NC(C2(c3ccc(cc3F)Cl)CNC)CC(C)(C)C)C(=O)Nc4ccc(cc4)C(=O)O

Canonical_SMILES CNC[C@@]1([C@@H](N[C@H]([C@@H]1c1cccc(c1F)Cl)C(=O)Nc1ccc(cc1)C(=O)O)CC(C)(C)C)c1ccc(cc1F)Cl

InChI 1/C31H33Cl2F2N3O3/c1-30(2,3)15-24-31(16-36-4,21-13-10-18(32)14-23(21)34)25(20-6-5-7-22(33)26(20)35)27(38-24)28(39)37-19-11-8-17(9-12-19)29(40)41/h5-14,24-25,27,36,38H,15-16H2,1-4H3,(H,37,39)(H,40,41)/f/h37,40H

InChI_3D 1S/C31H33Cl2F2N3O3/c1-30(2,3)15-24-31(16-36-4,21-13-10-18(32)14-23(21)34)25(20-6-5-7-22(33)26(20)35)27(38-24)28(39)37-19-11-8-17(9-12-19)29(40)41/h5-14,24-25,27,36,38H,15-16H2,1-4H3,(H,37,39)(H,40,41)/t24-,25-,27+,31-/m0/s1

AuxInfo 1/1/N:25,26,27,28,1,4,8,2,3,9,6,7,5,10,29,30,11,17,14,12,13,18,15,23,21,16,22,20,19,31,24,40,41,38,39,34,33,32,36,35,37/E:(1,2,3)(8,9)(11,12)(40,41)/F:25,26,27,28,1,4,8,2,3,9,6,7,5,10,29,30,11,17,14,12,13,18,15,23,21,16,22,20,19,31,24,40,41,38,39,34,33,32,36,37,35/E:(1,2,3)(8,9)(11,12)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;d2;s3;s1;d5;;s2d3;s4;s5;s6d7;s10d13;d12;s9d10;d8s16;s11;;s12;s20s21;;s13s21s23;;;;;s23;s24;s25s26s27s29;s22s23;s14s20;s28s30;d19;d20;s19;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s32;s33;s34;s37;/rC:-.528,-3.3239,0;-4.6582,-.9842,0;-5.3629,.6012,0;-.6273,-2.3288,0;3.3809,.3774,0;-3.7396,-.5759,0;-4.4444,1.0095,0;.3894,-3.7349,0;4.3638,.1669,0;4.0003,-1.5296,0;-5.4652,-.3935,0;.1814,-1.7406,0;2.7127,-.3666,0;-3.6281,.4231,0;3.0174,-1.3191,0;1.0987,-2.1516,0;4.6785,-.7877,0;1.2074,-3.1508,0;-6.379,-.7997,0;-1.9056,.241,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;2.8161,3.5483,0;3.1806,2.1819,0;1.4497,3.1837,0;2.479,-.2912,0;1.8142,1.8173,0;.8962,-.9944,0;2.3151,2.6828,0;.5008,1.5426,0;-2.7143,.8292,0;1.8906,-1.0998,0;-6.4841,-1.7942,0;-2.0108,-.7535,0;-7.1876,-.2115,0;2.346,-2.0602,0;1.9074,-1.5633,0;5.6563,-.9972,0;2.12,-3.5597,0;-.9336,-3.6163,0;-4.7115,-1.4813,0;-5.7677,.8948,0;-1.0836,-2.1244,0;3.2264,.853,0;-3.3362,-.8712,0;-4.3933,1.5069,0;.439,-4.2324,0;4.6978,.5389,0;4.1526,-2.0059,0;-.4893,-.1031,0;-.5571,1.3845,0;1.7697,.7476,0;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;2.8833,-.5854,0;2.0748,.003,0;2.7733,.113,0;1.3815,2.0678,0;2.247,1.5668,0;.8435,-1.4917,0;.399,-.9418,0;.5,2.0426,0;-2.6617,1.3265,0;2.0936,-1.5567,0;-7.6445,-.4146,0;

Duplicates CHEMBL5198421_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198421_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198421_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198421_p0.sdf

Formula	C₃₁H₃₃Cl₂F₂N₃O₃
MW	604.53
InChIKey	BUJKRAMZMRLBTD-ITJNHIRMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.53
logP	7.4188
PSA	90.46
MR	161.721
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.80184
PM7_Total_Energy_ev	-7162.65964
PM7_Electronic_Energy_ev	-74177.19044
PM7_Dipole_Debye	5.98374
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.078
PM7_LUMO_Energy_ev	-0.784
PM7_COSMO_Area_square_ang	531.27
PM7_COSMO_Volue_cubic_ang	702.27
PM7_Electron_Affinity_ev	0.784
PM7_Ionization_Energy_ev	9.078
PM7_Energy_Gap_ev	8.294
PM7_Global_Hardness_ev	4.147
PM7_Global_Softness_ev	0.24113817217265493
PM7_Chemical_Potential_ev	-4.931
PM7_Electronigativity_ev	4.931
PM7_Back_Donation_Energy_ev	-1.03675
PM7_Electrophilicity_ev	2.9316085121774775
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-(methylaminomethyl)pyrrolidine-2-carbonyl]amino]benzoic acid
SMILES	c1cc(c(c(c1)Cl)F)C2C(NC(C2(c3ccc(cc3F)Cl)CNC)CC(C)(C)C)C(=O)Nc4ccc(cc4)C(=O)O
Canonical_SMILES	CNC[C@@]1([C@@H](N[C@H]([C@@H]1c1cccc(c1F)Cl)C(=O)Nc1ccc(cc1)C(=O)O)CC(C)(C)C)c1ccc(cc1F)Cl
InChI	1/C31H33Cl2F2N3O3/c1-30(2,3)15-24-31(16-36-4,21-13-10-18(32)14-23(21)34)25(20-6-5-7-22(33)26(20)35)27(38-24)28(39)37-19-11-8-17(9-12-19)29(40)41/h5-14,24-25,27,36,38H,15-16H2,1-4H3,(H,37,39)(H,40,41)/f/h37,40H
InChI_3D	1S/C31H33Cl2F2N3O3/c1-30(2,3)15-24-31(16-36-4,21-13-10-18(32)14-23(21)34)25(20-6-5-7-22(33)26(20)35)27(38-24)28(39)37-19-11-8-17(9-12-19)29(40)41/h5-14,24-25,27,36,38H,15-16H2,1-4H3,(H,37,39)(H,40,41)/t24-,25-,27+,31-/m0/s1
AuxInfo	1/1/N:25,26,27,28,1,4,8,2,3,9,6,7,5,10,29,30,11,17,14,12,13,18,15,23,21,16,22,20,19,31,24,40,41,38,39,34,33,32,36,35,37/E:(1,2,3)(8,9)(11,12)(40,41)/F:25,26,27,28,1,4,8,2,3,9,6,7,5,10,29,30,11,17,14,12,13,18,15,23,21,16,22,20,19,31,24,40,41,38,39,34,33,32,36,37,35/E:(1,2,3)(8,9)(11,12)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;d2;s3;s1;d5;;s2d3;s4;s5;s6d7;s10d13;d12;s9d10;d8s16;s11;;s12;s20s21;;s13s21s23;;;;;s23;s24;s25s26s27s29;s22s23;s14s20;s28s30;d19;d20;s19;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s32;s33;s34;s37;/rC:-.528,-3.3239,0;-4.6582,-.9842,0;-5.3629,.6012,0;-.6273,-2.3288,0;3.3809,.3774,0;-3.7396,-.5759,0;-4.4444,1.0095,0;.3894,-3.7349,0;4.3638,.1669,0;4.0003,-1.5296,0;-5.4652,-.3935,0;.1814,-1.7406,0;2.7127,-.3666,0;-3.6281,.4231,0;3.0174,-1.3191,0;1.0987,-2.1516,0;4.6785,-.7877,0;1.2074,-3.1508,0;-6.379,-.7997,0;-1.9056,.241,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;2.8161,3.5483,0;3.1806,2.1819,0;1.4497,3.1837,0;2.479,-.2912,0;1.8142,1.8173,0;.8962,-.9944,0;2.3151,2.6828,0;.5008,1.5426,0;-2.7143,.8292,0;1.8906,-1.0998,0;-6.4841,-1.7942,0;-2.0108,-.7535,0;-7.1876,-.2115,0;2.346,-2.0602,0;1.9074,-1.5633,0;5.6563,-.9972,0;2.12,-3.5597,0;-.9336,-3.6163,0;-4.7115,-1.4813,0;-5.7677,.8948,0;-1.0836,-2.1244,0;3.2264,.853,0;-3.3362,-.8712,0;-4.3933,1.5069,0;.439,-4.2324,0;4.6978,.5389,0;4.1526,-2.0059,0;-.4893,-.1031,0;-.5571,1.3845,0;1.7697,.7476,0;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;2.8833,-.5854,0;2.0748,.003,0;2.7733,.113,0;1.3815,2.0678,0;2.247,1.5668,0;.8435,-1.4917,0;.399,-.9418,0;.5,2.0426,0;-2.6617,1.3265,0;2.0936,-1.5567,0;-7.6445,-.4146,0;
Duplicates	CHEMBL5198421_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198421_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198421_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198421_p0.sdf