CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197279_p0 (2540141)

Formula C₃₅H₃₇Cl₂F₂N₅O₄

MW 700.61

InChIKey RDDBHCDHHFFBJD-ZPBMDMKGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 48

Number_Rings 5

Number_Bonds 89

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 9

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 6.21

logP 7.7209

PSA 128.37

MR 184.846

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.32938

PM7_Total_Energy_ev -8374.74083

PM7_Electronic_Energy_ev -94876.19992

PM7_Dipole_Debye 2.41571

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.067

PM7_LUMO_Energy_ev -0.902

PM7_COSMO_Area_square_ang 598.69

PM7_COSMO_Volue_cubic_ang 813.59

PM7_Electron_Affinity_ev 0.902

PM7_Ionization_Energy_ev 9.067

PM7_Energy_Gap_ev 8.165

PM7_Global_Hardness_ev 4.0825

PM7_Global_Softness_ev 0.2449479485609308

PM7_Chemical_Potential_ev -4.9845

PM7_Electronigativity_ev 4.9845

PM7_Back_Donation_Energy_ev -1.020625

PM7_Electrophilicity_ev 3.0428953153704836

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-[(1~{H}-imidazol-5-ylmethylamino)methyl]pyrrolidine-2-carbonyl]amino]-3-methoxy-benzoic acid

SMILES c1cc(c(c(c1)Cl)F)C2C(NC(C2(c3ccc(cc3F)Cl)CNCc4cnc[nH]4)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)(CNCc1[nH]cnc1)c1ccc(cc1F)Cl)CC(C)(C)C)C(=O)O

InChI 1/C35H37Cl2F2N5O4/c1-34(2,3)14-28-35(17-40-15-21-16-41-18-42-21,23-10-9-20(36)13-25(23)38)29(22-6-5-7-24(37)30(22)39)31(44-28)32(45)43-26-11-8-19(33(46)47)12-27(26)48-4/h5-13,16,18,28-29,31,40,44H,14-15,17H2,1-4H3,(H,41,42)(H,43,45)(H,46,47)/f/h42-43,46H

InChI_3D 1S/C35H37Cl2F2N5O4/c1-34(2,3)14-28-35(17-40-15-21-16-41-18-42-21,23-10-9-20(36)13-25(23)38)29(22-6-5-7-24(37)30(22)39)31(44-28)32(45)43-26-11-8-19(33(46)47)12-27(26)48-4/h5-13,16,18,28-29,31,40,44H,14-15,17H2,1-4H3,(H,41,42)(H,43,45)(H,46,47)/t28-,29-,31+,35-/m0/s1

AuxInfo 1/1/N:28,29,30,31,1,3,6,2,7,4,5,8,9,33,32,10,34,11,12,19,21,13,14,20,17,15,16,26,24,18,25,23,22,35,27,47,48,45,46,40,36,37,39,38,42,41,43,44/E:(1,2,3)(46,47)/F:28,29,30,31,1,3,6,2,7,4,5,8,9,33,32,10,34,11,12,19,21,13,14,20,17,15,16,26,24,18,25,23,22,35,27,47,48,45,46,40,36,37,39,38,42,43,41,44/E:(1,2,3)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d2;s1;d4;;;;;s2d8;s3;s4;s5;s8d15;s9d14;d13;s7d9;d6s18;d10;s12;;s13;s23s24;;s14s24s26;;;;;s21;s26;s27;s28s29s30s33;s10d11;s11s21;s25s26;s15s23;s32s34;d22;d23;s22;s16s31;s17;s18;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s25;s26;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s37;s38;s39;s40;s43;/rC:-3.5101,1.3096,0;-9.0122,2.8685,0;-3.9131,2.2248,0;-.456,3.6301,0;-8.2694,3.5381,0;-2.5105,1.2034,0;.5437,3.7347,0;-7.8542,1.5764,0;.3631,5.4603,0;;1.3131,.9519,0;-8.8095,1.8893,0;-3.3267,3.0349,0;-1.0412,4.4411,0;-7.3141,3.2252,0;-7.1017,2.2428,0;-.6367,5.3557,0;-2.3272,2.9286,0;.9583,4.6504,0;-1.914,2.0124,0;-.3065,.9519,0;-9.5551,1.223,0;-5.6202,3.5863,0;-3.7338,3.9483,0;-4.3203,4.7581,0;-2.7804,5.2605,0;-2.7816,4.2589,0;-2.0012,8.9286,0;-1.2308,7.7426,0;-3.1872,8.1582,0;-5.9458,.9529,0;-1.2577,1.2606,0;-2.4168,6.9723,0;-2.4171,2.5473,0;-2.209,7.9504,0;1.0014,0,0;.5007,1.5426,0;-3.7361,5.5701,0;-6.5714,3.8948,0;-2.2089,1.5692,0;-10.505,1.5356,0;-5.4117,2.6083,0;-9.351,.2441,0;-6.1514,1.9315,0;-1.2253,6.1641,0;-1.7408,3.7387,0;1.9529,4.7545,0;-.9196,1.9067,0;-3.805,.9058,0;-9.4874,3.0242,0;-4.4103,2.2776,0;-.6603,3.1737,0;-8.3729,4.0273,0;-2.309,.7458,0;.8362,3.3292,0;-7.7528,1.0868,0;.5653,5.9176,0;-.2944,-.4041,0;1.7888,1.1058,0;-4.1669,3.6985,0;-4.6928,5.0917,0;-2.2832,5.2079,0;-2.4903,9.0325,0;-1.5121,8.8247,0;-1.8973,9.4177,0;-1.1269,8.2317,0;-1.3347,7.2536,0;-.7417,7.6388,0;-3.2911,7.6691,0;-3.0833,8.6473,0;-3.6763,8.2621,0;-6.4351,.8501,0;-5.4564,1.0557,0;-5.843,.4636,0;-1.1034,1.7361,0;-1.412,.785,0;-2.9059,7.0762,0;-1.9277,6.8684,0;-2.9062,2.4431,0;-1.9281,2.6514,0;.4999,2.0426,0;-3.8919,6.0452,0;-6.6756,4.3838,0;-2.5803,1.2345,0;-9.7238,-.0891,0;

Duplicates CHEMBL5197279_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197279_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197279_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197279_p0.sdf

Formula	C₃₅H₃₇Cl₂F₂N₅O₄
MW	700.61
InChIKey	RDDBHCDHHFFBJD-ZPBMDMKGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	48
Number_Rings	5
Number_Bonds	89
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	9
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	6.21
logP	7.7209
PSA	128.37
MR	184.846
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.32938
PM7_Total_Energy_ev	-8374.74083
PM7_Electronic_Energy_ev	-94876.19992
PM7_Dipole_Debye	2.41571
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.067
PM7_LUMO_Energy_ev	-0.902
PM7_COSMO_Area_square_ang	598.69
PM7_COSMO_Volue_cubic_ang	813.59
PM7_Electron_Affinity_ev	0.902
PM7_Ionization_Energy_ev	9.067
PM7_Energy_Gap_ev	8.165
PM7_Global_Hardness_ev	4.0825
PM7_Global_Softness_ev	0.2449479485609308
PM7_Chemical_Potential_ev	-4.9845
PM7_Electronigativity_ev	4.9845
PM7_Back_Donation_Energy_ev	-1.020625
PM7_Electrophilicity_ev	3.0428953153704836
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-[(1~{H}-imidazol-5-ylmethylamino)methyl]pyrrolidine-2-carbonyl]amino]-3-methoxy-benzoic acid
SMILES	c1cc(c(c(c1)Cl)F)C2C(NC(C2(c3ccc(cc3F)Cl)CNCc4cnc[nH]4)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)(CNCc1[nH]cnc1)c1ccc(cc1F)Cl)CC(C)(C)C)C(=O)O
InChI	1/C35H37Cl2F2N5O4/c1-34(2,3)14-28-35(17-40-15-21-16-41-18-42-21,23-10-9-20(36)13-25(23)38)29(22-6-5-7-24(37)30(22)39)31(44-28)32(45)43-26-11-8-19(33(46)47)12-27(26)48-4/h5-13,16,18,28-29,31,40,44H,14-15,17H2,1-4H3,(H,41,42)(H,43,45)(H,46,47)/f/h42-43,46H
InChI_3D	1S/C35H37Cl2F2N5O4/c1-34(2,3)14-28-35(17-40-15-21-16-41-18-42-21,23-10-9-20(36)13-25(23)38)29(22-6-5-7-24(37)30(22)39)31(44-28)32(45)43-26-11-8-19(33(46)47)12-27(26)48-4/h5-13,16,18,28-29,31,40,44H,14-15,17H2,1-4H3,(H,41,42)(H,43,45)(H,46,47)/t28-,29-,31+,35-/m0/s1
AuxInfo	1/1/N:28,29,30,31,1,3,6,2,7,4,5,8,9,33,32,10,34,11,12,19,21,13,14,20,17,15,16,26,24,18,25,23,22,35,27,47,48,45,46,40,36,37,39,38,42,41,43,44/E:(1,2,3)(46,47)/F:28,29,30,31,1,3,6,2,7,4,5,8,9,33,32,10,34,11,12,19,21,13,14,20,17,15,16,26,24,18,25,23,22,35,27,47,48,45,46,40,36,37,39,38,42,43,41,44/E:(1,2,3)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d2;s1;d4;;;;;s2d8;s3;s4;s5;s8d15;s9d14;d13;s7d9;d6s18;d10;s12;;s13;s23s24;;s14s24s26;;;;;s21;s26;s27;s28s29s30s33;s10d11;s11s21;s25s26;s15s23;s32s34;d22;d23;s22;s16s31;s17;s18;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s25;s26;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s37;s38;s39;s40;s43;/rC:-3.5101,1.3096,0;-9.0122,2.8685,0;-3.9131,2.2248,0;-.456,3.6301,0;-8.2694,3.5381,0;-2.5105,1.2034,0;.5437,3.7347,0;-7.8542,1.5764,0;.3631,5.4603,0;;1.3131,.9519,0;-8.8095,1.8893,0;-3.3267,3.0349,0;-1.0412,4.4411,0;-7.3141,3.2252,0;-7.1017,2.2428,0;-.6367,5.3557,0;-2.3272,2.9286,0;.9583,4.6504,0;-1.914,2.0124,0;-.3065,.9519,0;-9.5551,1.223,0;-5.6202,3.5863,0;-3.7338,3.9483,0;-4.3203,4.7581,0;-2.7804,5.2605,0;-2.7816,4.2589,0;-2.0012,8.9286,0;-1.2308,7.7426,0;-3.1872,8.1582,0;-5.9458,.9529,0;-1.2577,1.2606,0;-2.4168,6.9723,0;-2.4171,2.5473,0;-2.209,7.9504,0;1.0014,0,0;.5007,1.5426,0;-3.7361,5.5701,0;-6.5714,3.8948,0;-2.2089,1.5692,0;-10.505,1.5356,0;-5.4117,2.6083,0;-9.351,.2441,0;-6.1514,1.9315,0;-1.2253,6.1641,0;-1.7408,3.7387,0;1.9529,4.7545,0;-.9196,1.9067,0;-3.805,.9058,0;-9.4874,3.0242,0;-4.4103,2.2776,0;-.6603,3.1737,0;-8.3729,4.0273,0;-2.309,.7458,0;.8362,3.3292,0;-7.7528,1.0868,0;.5653,5.9176,0;-.2944,-.4041,0;1.7888,1.1058,0;-4.1669,3.6985,0;-4.6928,5.0917,0;-2.2832,5.2079,0;-2.4903,9.0325,0;-1.5121,8.8247,0;-1.8973,9.4177,0;-1.1269,8.2317,0;-1.3347,7.2536,0;-.7417,7.6388,0;-3.2911,7.6691,0;-3.0833,8.6473,0;-3.6763,8.2621,0;-6.4351,.8501,0;-5.4564,1.0557,0;-5.843,.4636,0;-1.1034,1.7361,0;-1.412,.785,0;-2.9059,7.0762,0;-1.9277,6.8684,0;-2.9062,2.4431,0;-1.9281,2.6514,0;.4999,2.0426,0;-3.8919,6.0452,0;-6.6756,4.3838,0;-2.5803,1.2345,0;-9.7238,-.0891,0;
Duplicates	CHEMBL5197279_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197279_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197279_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197279_p0.sdf