CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187542_p0 (2529464)

Formula C₃₇H₃₉Cl₂FN₄O₄

MW 693.65

InChIKey RGOPJRLSQNNTHX-VILRJTNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 48

Number_Rings 5

Number_Bonds 91

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 6.75

logP 8.2537

PSA 112.58

MR 190.537

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.29839

PM7_Total_Energy_ev -7995.78692

PM7_Electronic_Energy_ev -91726.74004

PM7_Dipole_Debye 4.96694

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.968

PM7_LUMO_Energy_ev -0.908

PM7_COSMO_Area_square_ang 610.16

PM7_COSMO_Volue_cubic_ang 822.56

PM7_Electron_Affinity_ev 0.908

PM7_Ionization_Energy_ev 8.968

PM7_Energy_Gap_ev 8.06

PM7_Global_Hardness_ev 4.03

PM7_Global_Softness_ev 0.24813895781637718

PM7_Chemical_Potential_ev -4.938

PM7_Electronigativity_ev 4.938

PM7_Back_Donation_Energy_ev -1.0075

PM7_Electrophilicity_ev 3.025290818858561

OPENEYE_Name 4-[[(2~{R},3~{R},4~{S},5~{S})-4-(4-chloro-2-fluoro-phenyl)-3-(4-chlorophenyl)-5-(2,2-dimethylpropyl)-4-[(4-pyridylmethylamino)methyl]pyrrolidine-2-carbonyl]amino]-3-methoxy-benzoic acid

SMILES c1cc(c(cc1C(=O)O)OC)NC(=O)C2C(C(C(N2)CC(C)(C)C)(c3ccc(cc3F)Cl)CNCc4ccncc4)c5ccc(cc5)Cl

Canonical_SMILES COc1cc(ccc1NC(=O)[C@@H]1N[C@H]([C@]([C@H]1c1ccc(cc1)Cl)(CNCc1ccncc1)c1ccc(cc1F)Cl)CC(C)(C)C)C(=O)O

InChI 1/C37H39Cl2FN4O4/c1-36(2,3)19-31-37(27-11-10-26(39)18-28(27)40,21-42-20-22-13-15-41-16-14-22)32(23-5-8-25(38)9-6-23)33(44-31)34(45)43-29-12-7-24(35(46)47)17-30(29)48-4/h5-18,31-33,42,44H,19-21H2,1-4H3,(H,43,45)(H,46,47)/f/h43,46H

InChI_3D 1S/C37H39Cl2FN4O4/c1-36(2,3)19-31-37(27-11-10-26(39)18-28(27)40,21-42-20-22-13-15-41-16-14-22)32(23-5-8-25(38)9-6-23)33(44-31)34(45)43-29-12-7-24(35(46)47)17-30(29)48-4/h5-18,31-33,42,44H,19-21H2,1-4H3,(H,43,45)(H,46,47)/t31-,32-,33+,37-/m0/s1

AuxInfo 1/1/N:30,31,32,33,2,3,1,6,7,8,4,5,9,10,13,14,11,12,35,34,36,18,16,15,22,23,17,21,19,20,28,26,27,25,24,37,29,47,48,46,38,41,40,39,43,42,44,45/E:(1,2,3)(5,6)(8,9)(13,14)(15,16)(46,47)/F:30,31,32,33,2,3,1,6,7,8,4,5,9,10,13,14,11,12,35,34,36,18,16,15,22,23,17,21,19,20,28,26,27,25,24,37,29,47,48,46,38,41,40,39,43,44,42,45/E:(1,2,3)(5,6)(8,9)(13,14)(15,16)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;s3;d4;;;;;d9;s10;s1d11;s2d3;s4;s9d10;s5;s11d19;s12d17;s6d7;s8d12;s15;;s16;s25s26;;s17s26s28;;;;;s18;s28;s29;s30s31s32s35;s13d14;s27s28;s19s25;s34s36;d24;d25;s24;s20s33;s21;s22;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s26;s27;s28;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s39;s40;s41;s44;/rC:-2.1631,-9.6221,0;.0528,-2.4113,0;-1.108,-3.7007,0;1.8518,-1.3439,0;-1.2969,-9.1222,0;-.6942,-1.7387,0;-1.8551,-3.0282,0;2.2599,-.4252,0;-.8675,.4975,0;.8675,.4975,0;-3.0347,-8.1218,0;3.8454,-1.1297,0;-.8675,1.5027,0;.8675,1.5027,0;-3.0319,-9.127,0;-.1579,-3.3889,0;2.4426,-2.1507,0;;-1.2997,-8.117,0;-2.1686,-7.6117,0;3.4373,-2.0483,0;-1.652,-2.0438,0;3.2588,-.3135,0;-3.8959,-9.6306,0;.2162,-6.2423,0;1.1427,-4.5598,0;1.7319,-5.3676,0;2.6851,-4.058,0;1.7321,-3.75,0;6.4147,-4.449,0;5.5244,-3.3502,0;5.3158,-5.3393,0;-3.0387,-6.1141,0;0,-1.75,0;4.4256,-4.2404,0;.866,-3.25,0;5.4201,-4.3447,0;0,2.0104,0;2.6847,-5.0626,0;.216,-7.2423,0;0,-2.75,0;-3.8917,-10.6306,0;-.6497,-5.7422,0;-4.764,-9.1343,0;-2.1713,-6.6117,0;4.0246,-2.8577,0;-2.3952,-1.3747,0;3.6648,.6004,0;-2.1617,-10.1221,0;.5286,-2.2574,0;-1.2112,-4.19,0;1.3546,-1.3973,0;-.8636,-9.3717,0;-.5889,-1.25,0;-2.3301,-3.1841,0;1.9645,-.0218,0;-1.3001,.2469,0;1.3001,.2469,0;-3.4691,-7.8743,0;4.3428,-1.0785,0;-1.3012,1.7514,0;1.3012,1.7514,0;.7715,-4.8947,0;1.9343,-5.8249,0;2.7886,-3.5688,0;6.3625,-4.9463,0;6.4668,-3.9517,0;6.9119,-4.5011,0;6.0217,-3.4023,0;5.0271,-3.298,0;5.5765,-2.8529,0;4.8186,-5.2871,0;5.8131,-5.3914,0;5.2637,-5.8365,0;-3.2875,-6.5478,0;-2.7899,-5.6804,0;-3.4724,-5.8653,0;.5,-1.75,0;-.5,-1.75,0;4.3734,-4.7377,0;4.4777,-3.7432,0;.616,-3.683,0;1.116,-2.817,0;3.0885,-5.3574,0;.649,-7.4924,0;-.433,-3,0;-5.1959,-9.3861,0;

Duplicates CHEMBL5187542_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187542_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187542_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187542_p0.sdf

Formula	C₃₇H₃₉Cl₂FN₄O₄
MW	693.65
InChIKey	RGOPJRLSQNNTHX-VILRJTNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	48
Number_Rings	5
Number_Bonds	91
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	6.75
logP	8.2537
PSA	112.58
MR	190.537
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.29839
PM7_Total_Energy_ev	-7995.78692
PM7_Electronic_Energy_ev	-91726.74004
PM7_Dipole_Debye	4.96694
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.968
PM7_LUMO_Energy_ev	-0.908
PM7_COSMO_Area_square_ang	610.16
PM7_COSMO_Volue_cubic_ang	822.56
PM7_Electron_Affinity_ev	0.908
PM7_Ionization_Energy_ev	8.968
PM7_Energy_Gap_ev	8.06
PM7_Global_Hardness_ev	4.03
PM7_Global_Softness_ev	0.24813895781637718
PM7_Chemical_Potential_ev	-4.938
PM7_Electronigativity_ev	4.938
PM7_Back_Donation_Energy_ev	-1.0075
PM7_Electrophilicity_ev	3.025290818858561
OPENEYE_Name	4-[[(2~{R},3~{R},4~{S},5~{S})-4-(4-chloro-2-fluoro-phenyl)-3-(4-chlorophenyl)-5-(2,2-dimethylpropyl)-4-[(4-pyridylmethylamino)methyl]pyrrolidine-2-carbonyl]amino]-3-methoxy-benzoic acid
SMILES	c1cc(c(cc1C(=O)O)OC)NC(=O)C2C(C(C(N2)CC(C)(C)C)(c3ccc(cc3F)Cl)CNCc4ccncc4)c5ccc(cc5)Cl
Canonical_SMILES	COc1cc(ccc1NC(=O)[C@@H]1N[C@H]([C@]([C@H]1c1ccc(cc1)Cl)(CNCc1ccncc1)c1ccc(cc1F)Cl)CC(C)(C)C)C(=O)O
InChI	1/C37H39Cl2FN4O4/c1-36(2,3)19-31-37(27-11-10-26(39)18-28(27)40,21-42-20-22-13-15-41-16-14-22)32(23-5-8-25(38)9-6-23)33(44-31)34(45)43-29-12-7-24(35(46)47)17-30(29)48-4/h5-18,31-33,42,44H,19-21H2,1-4H3,(H,43,45)(H,46,47)/f/h43,46H
InChI_3D	1S/C37H39Cl2FN4O4/c1-36(2,3)19-31-37(27-11-10-26(39)18-28(27)40,21-42-20-22-13-15-41-16-14-22)32(23-5-8-25(38)9-6-23)33(44-31)34(45)43-29-12-7-24(35(46)47)17-30(29)48-4/h5-18,31-33,42,44H,19-21H2,1-4H3,(H,43,45)(H,46,47)/t31-,32-,33+,37-/m0/s1
AuxInfo	1/1/N:30,31,32,33,2,3,1,6,7,8,4,5,9,10,13,14,11,12,35,34,36,18,16,15,22,23,17,21,19,20,28,26,27,25,24,37,29,47,48,46,38,41,40,39,43,42,44,45/E:(1,2,3)(5,6)(8,9)(13,14)(15,16)(46,47)/F:30,31,32,33,2,3,1,6,7,8,4,5,9,10,13,14,11,12,35,34,36,18,16,15,22,23,17,21,19,20,28,26,27,25,24,37,29,47,48,46,38,41,40,39,43,44,42,45/E:(1,2,3)(5,6)(8,9)(13,14)(15,16)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;s3;d4;;;;;d9;s10;s1d11;s2d3;s4;s9d10;s5;s11d19;s12d17;s6d7;s8d12;s15;;s16;s25s26;;s17s26s28;;;;;s18;s28;s29;s30s31s32s35;s13d14;s27s28;s19s25;s34s36;d24;d25;s24;s20s33;s21;s22;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s26;s27;s28;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s39;s40;s41;s44;/rC:-2.1631,-9.6221,0;.0528,-2.4113,0;-1.108,-3.7007,0;1.8518,-1.3439,0;-1.2969,-9.1222,0;-.6942,-1.7387,0;-1.8551,-3.0282,0;2.2599,-.4252,0;-.8675,.4975,0;.8675,.4975,0;-3.0347,-8.1218,0;3.8454,-1.1297,0;-.8675,1.5027,0;.8675,1.5027,0;-3.0319,-9.127,0;-.1579,-3.3889,0;2.4426,-2.1507,0;;-1.2997,-8.117,0;-2.1686,-7.6117,0;3.4373,-2.0483,0;-1.652,-2.0438,0;3.2588,-.3135,0;-3.8959,-9.6306,0;.2162,-6.2423,0;1.1427,-4.5598,0;1.7319,-5.3676,0;2.6851,-4.058,0;1.7321,-3.75,0;6.4147,-4.449,0;5.5244,-3.3502,0;5.3158,-5.3393,0;-3.0387,-6.1141,0;0,-1.75,0;4.4256,-4.2404,0;.866,-3.25,0;5.4201,-4.3447,0;0,2.0104,0;2.6847,-5.0626,0;.216,-7.2423,0;0,-2.75,0;-3.8917,-10.6306,0;-.6497,-5.7422,0;-4.764,-9.1343,0;-2.1713,-6.6117,0;4.0246,-2.8577,0;-2.3952,-1.3747,0;3.6648,.6004,0;-2.1617,-10.1221,0;.5286,-2.2574,0;-1.2112,-4.19,0;1.3546,-1.3973,0;-.8636,-9.3717,0;-.5889,-1.25,0;-2.3301,-3.1841,0;1.9645,-.0218,0;-1.3001,.2469,0;1.3001,.2469,0;-3.4691,-7.8743,0;4.3428,-1.0785,0;-1.3012,1.7514,0;1.3012,1.7514,0;.7715,-4.8947,0;1.9343,-5.8249,0;2.7886,-3.5688,0;6.3625,-4.9463,0;6.4668,-3.9517,0;6.9119,-4.5011,0;6.0217,-3.4023,0;5.0271,-3.298,0;5.5765,-2.8529,0;4.8186,-5.2871,0;5.8131,-5.3914,0;5.2637,-5.8365,0;-3.2875,-6.5478,0;-2.7899,-5.6804,0;-3.4724,-5.8653,0;.5,-1.75,0;-.5,-1.75,0;4.3734,-4.7377,0;4.4777,-3.7432,0;.616,-3.683,0;1.116,-2.817,0;3.0885,-5.3574,0;.649,-7.4924,0;-.433,-3,0;-5.1959,-9.3861,0;
Duplicates	CHEMBL5187542_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187542_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187542_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187542_p0.sdf