CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188708_p0 (2530702)

Formula C₃₇H₃₈Cl₂F₂N₄O₄

MW 711.64

InChIKey SBKNMMOQCPQLRA-DEXRDLGDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 49

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 7.23

logP 8.3928

PSA 112.58

MR 190.495

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.52367

PM7_Total_Energy_ev -8447.84516

PM7_Electronic_Energy_ev -96807.68019

PM7_Dipole_Debye 4.49853

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.954

PM7_LUMO_Energy_ev -0.803

PM7_COSMO_Area_square_ang 606.28

PM7_COSMO_Volue_cubic_ang 830.31

PM7_Electron_Affinity_ev 0.803

PM7_Ionization_Energy_ev 8.954

PM7_Energy_Gap_ev 8.151

PM7_Global_Hardness_ev 4.0755

PM7_Global_Softness_ev 0.245368666421298

PM7_Chemical_Potential_ev -4.8785

PM7_Electronigativity_ev 4.8785

PM7_Back_Donation_Energy_ev -1.018875

PM7_Electrophilicity_ev 2.9198579622132255

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-[(3-pyridylmethylamino)methyl]pyrrolidine-2-carbonyl]amino]-3-methoxy-benzoic acid

SMILES c1cc(c(c(c1)Cl)F)C2C(NC(C2(c3ccc(cc3F)Cl)CNCc4cccnc4)CC(C)(C)C)C(=O)Nc5ccc(cc5OC)C(=O)O

Canonical_SMILES COc1cc(ccc1NC(=O)[C@@H]1N[C@H]([C@]([C@H]1c1cccc(c1F)Cl)(CNCc1cccnc1)c1ccc(cc1F)Cl)CC(C)(C)C)C(=O)O

InChI 1/C37H38Cl2F2N4O4/c1-36(2,3)17-30-37(25-12-11-23(38)16-27(25)40,20-43-19-21-7-6-14-42-18-21)31(24-8-5-9-26(39)32(24)41)33(45-30)34(46)44-28-13-10-22(35(47)48)15-29(28)49-4/h5-16,18,30-31,33,43,45H,17,19-20H2,1-4H3,(H,44,46)(H,47,48)/f/h44,47H

InChI_3D 1S/C37H38Cl2F2N4O4/c1-36(2,3)17-30-37(25-12-11-23(38)16-27(25)40,20-43-19-21-7-6-14-42-18-21)31(24-8-5-9-26(39)32(24)41)33(45-30)34(46)44-28-13-10-22(35(47)48)15-29(28)49-4/h5-16,18,30-31,33,43,45H,17,19-20H2,1-4H3,(H,44,46)(H,47,48)/t30-,31-,33+,37-/m0/s1

AuxInfo 1/1/N:30,31,32,33,1,2,6,4,8,3,9,5,7,12,10,11,35,13,34,36,17,14,22,15,16,23,20,18,19,28,26,21,27,25,24,37,29,48,49,46,47,38,41,40,39,43,42,44,45/E:(1,2,3)(47,48)/F:30,31,32,33,1,2,6,4,8,3,9,5,7,12,10,11,35,13,34,36,17,14,22,15,16,23,20,18,19,28,26,21,27,25,24,37,29,48,49,46,47,38,41,40,39,43,44,42,45/E:(1,2,3)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;d2;d3;s1;d5;;;s2;;s3d10;s4;s5;s6d13;s7;s10d18;s11d16;d15;s9d11;d8s21;s14;;s15;s25s26;;s16s26s28;;;;;s17;s28;s29;s30s31s32s35;d12s13;s27s28;s18s25;s34s36;d24;d25;s24;s19s33;s20;s21;s22;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;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:4.5738,-.9,0;-.8675,.4975,0;9.6267,-3.5781,0;4.776,-1.8793,0;1.1011,-2.5284,0;;8.76,-4.077,0;3.6187,-.5865,0;.1016,-2.4211,0;8.7654,-2.0719,0;-.0836,-4.1462,0;-.8675,1.5027,0;.8675,1.5027,0;9.6338,-2.5781,0;4.0327,-2.5484,0;1.5031,-3.4441,0;.8675,.4975,0;7.8916,-3.5708,0;7.8899,-2.5656,0;.9158,-4.2535,0;3.0777,-2.235,0;-.4958,-3.2295,0;2.8658,-1.2524,0;10.5026,-2.083,0;5.5095,-3.9428,0;4.2392,-3.5269,0;4.6429,-4.4417,0;3.0319,-4.61,0;3.2431,-3.6309,0;1.5007,-8.0332,0;.9962,-6.712,0;2.8219,-7.5286,0;7.0301,-1.062,0;2.3818,-.3797,0;2.3173,-6.2075,0;3.2456,-1.881,0;1.909,-7.1203,0;0,2.0104,0;3.9013,-5.1132,0;6.3749,-4.4439,0;3.2471,-.881,0;11.3658,-2.5879,0;5.5108,-2.9428,0;10.5083,-1.083,0;7.0259,-2.062,0;1.3218,-5.1674,0;2.3345,-2.9041,0;-1.4901,-3.1227,0;1.9157,-.9406,0;4.9468,-.567,0;-1.3001,.2469,0;10.0586,-3.8299,0;5.251,-2.0353,0;1.3964,-2.125,0;0,-.5,0;8.7586,-4.577,0;3.5177,-.0968,0;-.0994,-1.9633,0;8.7689,-1.5719,0;-.3773,-4.5509,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.7151,-3.3735,0;4.9371,-4.846,0;2.5567,-4.4543,0;1.9572,-8.2373,0;1.0443,-7.829,0;1.2966,-8.4896,0;.792,-7.1685,0;1.2003,-6.2556,0;.5398,-6.5079,0;3.026,-7.0722,0;2.6177,-7.985,0;3.2783,-7.7328,0;7.5301,-1.0641,0;6.5301,-1.0599,0;7.0322,-.562,0;2.1311,-.8123,0;2.6324,.053,0;1.8609,-6.0033,0;2.7738,-6.4116,0;3.7456,-1.8817,0;2.7456,-1.8802,0;3.954,-5.6104,0;6.3743,-4.9439,0;3.6804,-.6316,0;10.9427,-.8355,0;

Duplicates CHEMBL5188708_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188708_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188708_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188708_p0.sdf

Formula	C₃₇H₃₈Cl₂F₂N₄O₄
MW	711.64
InChIKey	SBKNMMOQCPQLRA-DEXRDLGDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	49
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	7.23
logP	8.3928
PSA	112.58
MR	190.495
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.52367
PM7_Total_Energy_ev	-8447.84516
PM7_Electronic_Energy_ev	-96807.68019
PM7_Dipole_Debye	4.49853
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.954
PM7_LUMO_Energy_ev	-0.803
PM7_COSMO_Area_square_ang	606.28
PM7_COSMO_Volue_cubic_ang	830.31
PM7_Electron_Affinity_ev	0.803
PM7_Ionization_Energy_ev	8.954
PM7_Energy_Gap_ev	8.151
PM7_Global_Hardness_ev	4.0755
PM7_Global_Softness_ev	0.245368666421298
PM7_Chemical_Potential_ev	-4.8785
PM7_Electronigativity_ev	4.8785
PM7_Back_Donation_Energy_ev	-1.018875
PM7_Electrophilicity_ev	2.9198579622132255
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-[(3-pyridylmethylamino)methyl]pyrrolidine-2-carbonyl]amino]-3-methoxy-benzoic acid
SMILES	c1cc(c(c(c1)Cl)F)C2C(NC(C2(c3ccc(cc3F)Cl)CNCc4cccnc4)CC(C)(C)C)C(=O)Nc5ccc(cc5OC)C(=O)O
Canonical_SMILES	COc1cc(ccc1NC(=O)[C@@H]1N[C@H]([C@]([C@H]1c1cccc(c1F)Cl)(CNCc1cccnc1)c1ccc(cc1F)Cl)CC(C)(C)C)C(=O)O
InChI	1/C37H38Cl2F2N4O4/c1-36(2,3)17-30-37(25-12-11-23(38)16-27(25)40,20-43-19-21-7-6-14-42-18-21)31(24-8-5-9-26(39)32(24)41)33(45-30)34(46)44-28-13-10-22(35(47)48)15-29(28)49-4/h5-16,18,30-31,33,43,45H,17,19-20H2,1-4H3,(H,44,46)(H,47,48)/f/h44,47H
InChI_3D	1S/C37H38Cl2F2N4O4/c1-36(2,3)17-30-37(25-12-11-23(38)16-27(25)40,20-43-19-21-7-6-14-42-18-21)31(24-8-5-9-26(39)32(24)41)33(45-30)34(46)44-28-13-10-22(35(47)48)15-29(28)49-4/h5-16,18,30-31,33,43,45H,17,19-20H2,1-4H3,(H,44,46)(H,47,48)/t30-,31-,33+,37-/m0/s1
AuxInfo	1/1/N:30,31,32,33,1,2,6,4,8,3,9,5,7,12,10,11,35,13,34,36,17,14,22,15,16,23,20,18,19,28,26,21,27,25,24,37,29,48,49,46,47,38,41,40,39,43,42,44,45/E:(1,2,3)(47,48)/F:30,31,32,33,1,2,6,4,8,3,9,5,7,12,10,11,35,13,34,36,17,14,22,15,16,23,20,18,19,28,26,21,27,25,24,37,29,48,49,46,47,38,41,40,39,43,44,42,45/E:(1,2,3)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;d2;d3;s1;d5;;;s2;;s3d10;s4;s5;s6d13;s7;s10d18;s11d16;d15;s9d11;d8s21;s14;;s15;s25s26;;s16s26s28;;;;;s17;s28;s29;s30s31s32s35;d12s13;s27s28;s18s25;s34s36;d24;d25;s24;s19s33;s20;s21;s22;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;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:4.5738,-.9,0;-.8675,.4975,0;9.6267,-3.5781,0;4.776,-1.8793,0;1.1011,-2.5284,0;;8.76,-4.077,0;3.6187,-.5865,0;.1016,-2.4211,0;8.7654,-2.0719,0;-.0836,-4.1462,0;-.8675,1.5027,0;.8675,1.5027,0;9.6338,-2.5781,0;4.0327,-2.5484,0;1.5031,-3.4441,0;.8675,.4975,0;7.8916,-3.5708,0;7.8899,-2.5656,0;.9158,-4.2535,0;3.0777,-2.235,0;-.4958,-3.2295,0;2.8658,-1.2524,0;10.5026,-2.083,0;5.5095,-3.9428,0;4.2392,-3.5269,0;4.6429,-4.4417,0;3.0319,-4.61,0;3.2431,-3.6309,0;1.5007,-8.0332,0;.9962,-6.712,0;2.8219,-7.5286,0;7.0301,-1.062,0;2.3818,-.3797,0;2.3173,-6.2075,0;3.2456,-1.881,0;1.909,-7.1203,0;0,2.0104,0;3.9013,-5.1132,0;6.3749,-4.4439,0;3.2471,-.881,0;11.3658,-2.5879,0;5.5108,-2.9428,0;10.5083,-1.083,0;7.0259,-2.062,0;1.3218,-5.1674,0;2.3345,-2.9041,0;-1.4901,-3.1227,0;1.9157,-.9406,0;4.9468,-.567,0;-1.3001,.2469,0;10.0586,-3.8299,0;5.251,-2.0353,0;1.3964,-2.125,0;0,-.5,0;8.7586,-4.577,0;3.5177,-.0968,0;-.0994,-1.9633,0;8.7689,-1.5719,0;-.3773,-4.5509,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.7151,-3.3735,0;4.9371,-4.846,0;2.5567,-4.4543,0;1.9572,-8.2373,0;1.0443,-7.829,0;1.2966,-8.4896,0;.792,-7.1685,0;1.2003,-6.2556,0;.5398,-6.5079,0;3.026,-7.0722,0;2.6177,-7.985,0;3.2783,-7.7328,0;7.5301,-1.0641,0;6.5301,-1.0599,0;7.0322,-.562,0;2.1311,-.8123,0;2.6324,.053,0;1.8609,-6.0033,0;2.7738,-6.4116,0;3.7456,-1.8817,0;2.7456,-1.8802,0;3.954,-5.6104,0;6.3743,-4.9439,0;3.6804,-.6316,0;10.9427,-.8355,0;
Duplicates	CHEMBL5188708_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188708_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188708_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188708_p0.sdf