CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191563_s0_p0 (2533899)

Formula C₅₀H₆₄F₃N₅O₆

MW 888.09

InChIKey LSFCCJMVTIFFHI-KLZOHVEDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 128

Number_Heavy_Atoms 64

Number_Rings 4

Number_Bonds 131

Rotat_Bonds 25

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 9.69

logP 8.615

PSA 137.15

MR 247.678

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -381.61892

PM7_Total_Energy_ev -11106.85292

PM7_Electronic_Energy_ev -153878.23134

PM7_Dipole_Debye 9.19363

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.718

PM7_LUMO_Energy_ev -1.118

PM7_COSMO_Area_square_ang 740.71

PM7_COSMO_Volue_cubic_ang 1150.67

PM7_Electron_Affinity_ev 1.118

PM7_Ionization_Energy_ev 8.718

PM7_Energy_Gap_ev 7.6

PM7_Global_Hardness_ev 3.8

PM7_Global_Softness_ev 0.2631578947368421

PM7_Chemical_Potential_ev -4.918

PM7_Electronigativity_ev 4.918

PM7_Back_Donation_Energy_ev -0.95

PM7_Electrophilicity_ev 3.1824636842105263

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-(dimethylamino)-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-~{N}-[(~{E},1~{R})-4-[(2~{R})-3-methoxy-5-oxo-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-2~{H}-pyrrol-1-yl]-4-oxo-1-(2-phenylethyl)but-2-enyl]-4-methyl-pentanamide

SMILES c1ccc(cc1)CCC(C=CC(=O)N2C(=O)C=C(C2Cc3ccc(cc3)c4ccc(cc4)C(F)(F)F)OC)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)N(C)C

Canonical_SMILES COC1=CC(=O)N([C@@H]1Cc1ccc(cc1)c1ccc(cc1)C(F)(F)F)C(=O)/C=C/[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N(C)C)C(C)C)CC(C)C)CC(C)C)CCc1ccccc1

InChI 1/C50H64F3N5O6/c1-31(2)27-40(55-48(62)41(28-32(3)4)56-49(63)46(33(5)6)57(7)8)47(61)54-39(24-17-34-13-11-10-12-14-34)25-26-44(59)58-42(43(64-9)30-45(58)60)29-35-15-18-36(19-16-35)37-20-22-38(23-21-37)50(51,52)53/h10-16,18-23,25-26,30-33,39-42,46H,17,24,27-29H2,1-9H3,(H,54,61)(H,55,62)(H,56,63)/f/h54-56H

InChI_3D 1S/C50H64F3N5O6/c1-31(2)27-40(55-48(62)41(28-32(3)4)56-49(63)46(33(5)6)57(7)8)47(61)54-39(24-17-34-13-11-10-12-14-34)25-26-44(59)58-42(43(64-9)30-45(58)60)29-35-15-18-36(19-16-35)37-20-22-38(23-21-37)50(51,52)53/h10-16,18-23,25-26,30-33,39-42,46H,17,24,27-29H2,1-9H3,(H,54,61)(H,55,62)(H,56,63)/b26-25+/t39-,40+,41+,42-,46+/m1/s1

AuxInfo 1/1/N:29,30,31,32,33,34,35,36,37,1,2,3,8,9,10,11,39,4,5,6,7,12,13,40,23,22,41,42,38,19,47,48,49,17,16,14,15,18,43,44,45,28,20,24,21,46,25,26,27,50,62,63,64,52,53,54,55,51,57,56,58,59,60,61/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(15,16)(18,19)(20,21)(22,23)(51,52,53)/F:m/E:m/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d3;d4;s5;d6;s7;s4d5;s6d7s14;s10d11;d8s9;s12d13;;d19;s19;;w22;s22;;;;s20;;;;;;;;;;s16s28;s17;s39;;;s23s40;s25s41;s26s42;s27;s29s30s41;s31s32s42;s33s34s46;s18;s21s24s28;s25s43;s26s44;s27s45;s35s36s46;d21;d24;d25;d26;d27;s20s37;s50;s50;s50;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s22;s23;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s44;s45;s46;s47;s48;s49;s52;s53;s54;/rC:-6.4437,6.2872,0;-5.5798,6.791,0;-6.445,5.2872,0;4.2037,-.568,0;5.0728,.9337,0;6.7994,-.0657,0;5.9303,-1.5673,0;-4.7085,6.2898,0;-5.5737,4.7859,0;3.3337,-.0645,0;4.2028,1.4372,0;7.6694,-.5692,0;6.8003,-2.0708,0;5.0688,-.0664,0;5.9343,-.5673,0;3.3288,.9407,0;-4.7011,5.2847,0;7.6743,-1.5743,0;;1.0015,0,0;-.3065,.9518,0;-.3687,3.7913,0;-1.2339,3.29,0;.4981,3.2926,0;-2.0981,2.0566,0;-2.5941,-.5423,0;-4.8248,-1.4117,0;1.3133,.9518,0;-4.829,1.3203,0;-5.1971,2.6858,0;-1.8579,-3.2732,0;-.4924,-2.9051,0;-6.0597,.4524,0;-7.4252,.0843,0;-5.689,-2.6451,0;-7.1903,-1.7813,0;1.1805,-1.7228,0;1.8142,1.8173,0;-3.8343,4.786,0;-2.9675,4.2873,0;-3.4635,1.6885,0;-2.226,-1.9077,0;-2.1007,3.7886,0;-2.5967,1.1898,0;-3.0928,-1.409,0;-5.6916,-.913,0;-4.3303,2.1871,0;-1.3592,-2.4064,0;-6.5584,-.4143,0;8.5398,-2.0753,0;.5008,1.5426,0;-2.5994,2.9218,0;-3.0954,.323,0;-3.9596,-.9104,0;-6.1903,-1.7798,0;-1.2577,1.2604,0;1.3634,3.7939,0;-1.0981,2.0581,0;-1.5941,-.5407,0;-4.8233,-2.4117,0;1.5883,-.8097,0;9.0407,-1.2098,0;8.0389,-2.9408,0;9.4053,-2.5762,0;-6.8771,6.5365,0;-5.5813,7.291,0;-6.878,5.0371,0;4.2039,-1.068,0;5.5064,1.1826,0;6.7993,.4343,0;5.4967,-1.8162,0;-4.2767,6.5417,0;-5.5745,4.2859,0;2.9012,-.3153,0;4.2048,1.9372,0;8.102,-.3184,0;6.7983,-2.5708,0;-.2944,-.4041,0;-.3694,4.2913,0;-1.2332,2.79,0;1.7697,.7476,0;-5.2624,1.5697,0;-4.3956,1.071,0;-5.0783,.887,0;-5.4464,2.2524,0;-4.9478,3.1192,0;-5.6305,2.9352,0;-1.4245,-3.5225,0;-2.2913,-3.0239,0;-2.1072,-3.7066,0;-.2431,-2.4717,0;-.7417,-3.3385,0;-.059,-3.1544,0;-6.4931,.7018,0;-5.6263,.2031,0;-5.8104,.8858,0;-7.6745,-.3491,0;-7.1758,.5177,0;-7.8586,.3337,0;-5.2563,-2.3944,0;-6.1216,-2.8957,0;-5.4383,-3.0777,0;-7.191,-1.2813,0;-7.1895,-2.2813,0;-7.6903,-1.7821,0;.7239,-1.5189,0;1.637,-1.9267,0;.9766,-2.1793,0;1.3815,2.0678,0;2.0647,2.25,0;-3.585,5.2194,0;-4.0836,4.3526,0;-2.7182,4.7207,0;-3.2168,3.8539,0;-3.2142,2.1219,0;-3.7129,1.2551,0;-1.9766,-1.4743,0;-2.4753,-2.3411,0;-1.8514,4.222,0;-2.1633,.9405,0;-3.3421,-1.8424,0;-5.4423,-.4796,0;-4.081,2.6205,0;-1.1099,-1.973,0;-6.8077,-.8477,0;-3.0994,2.9211,0;-3.5954,.3222,0;-3.9603,-.4104,0;

Duplicates CHEMBL5191563_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191563_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191563_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191563_s0_p0.sdf

Formula	C₅₀H₆₄F₃N₅O₆
MW	888.09
InChIKey	LSFCCJMVTIFFHI-KLZOHVEDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	128
Number_Heavy_Atoms	64
Number_Rings	4
Number_Bonds	131
Rotat_Bonds	25
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	9.69
logP	8.615
PSA	137.15
MR	247.678
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-381.61892
PM7_Total_Energy_ev	-11106.85292
PM7_Electronic_Energy_ev	-153878.23134
PM7_Dipole_Debye	9.19363
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.718
PM7_LUMO_Energy_ev	-1.118
PM7_COSMO_Area_square_ang	740.71
PM7_COSMO_Volue_cubic_ang	1150.67
PM7_Electron_Affinity_ev	1.118
PM7_Ionization_Energy_ev	8.718
PM7_Energy_Gap_ev	7.6
PM7_Global_Hardness_ev	3.8
PM7_Global_Softness_ev	0.2631578947368421
PM7_Chemical_Potential_ev	-4.918
PM7_Electronigativity_ev	4.918
PM7_Back_Donation_Energy_ev	-0.95
PM7_Electrophilicity_ev	3.1824636842105263
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-(dimethylamino)-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-~{N}-[(~{E},1~{R})-4-[(2~{R})-3-methoxy-5-oxo-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-2~{H}-pyrrol-1-yl]-4-oxo-1-(2-phenylethyl)but-2-enyl]-4-methyl-pentanamide
SMILES	c1ccc(cc1)CCC(C=CC(=O)N2C(=O)C=C(C2Cc3ccc(cc3)c4ccc(cc4)C(F)(F)F)OC)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)N(C)C
Canonical_SMILES	COC1=CC(=O)N([C@@H]1Cc1ccc(cc1)c1ccc(cc1)C(F)(F)F)C(=O)/C=C/[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N(C)C)C(C)C)CC(C)C)CC(C)C)CCc1ccccc1
InChI	1/C50H64F3N5O6/c1-31(2)27-40(55-48(62)41(28-32(3)4)56-49(63)46(33(5)6)57(7)8)47(61)54-39(24-17-34-13-11-10-12-14-34)25-26-44(59)58-42(43(64-9)30-45(58)60)29-35-15-18-36(19-16-35)37-20-22-38(23-21-37)50(51,52)53/h10-16,18-23,25-26,30-33,39-42,46H,17,24,27-29H2,1-9H3,(H,54,61)(H,55,62)(H,56,63)/f/h54-56H
InChI_3D	1S/C50H64F3N5O6/c1-31(2)27-40(55-48(62)41(28-32(3)4)56-49(63)46(33(5)6)57(7)8)47(61)54-39(24-17-34-13-11-10-12-14-34)25-26-44(59)58-42(43(64-9)30-45(58)60)29-35-15-18-36(19-16-35)37-20-22-38(23-21-37)50(51,52)53/h10-16,18-23,25-26,30-33,39-42,46H,17,24,27-29H2,1-9H3,(H,54,61)(H,55,62)(H,56,63)/b26-25+/t39-,40+,41+,42-,46+/m1/s1
AuxInfo	1/1/N:29,30,31,32,33,34,35,36,37,1,2,3,8,9,10,11,39,4,5,6,7,12,13,40,23,22,41,42,38,19,47,48,49,17,16,14,15,18,43,44,45,28,20,24,21,46,25,26,27,50,62,63,64,52,53,54,55,51,57,56,58,59,60,61/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(15,16)(18,19)(20,21)(22,23)(51,52,53)/F:m/E:m/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d3;d4;s5;d6;s7;s4d5;s6d7s14;s10d11;d8s9;s12d13;;d19;s19;;w22;s22;;;;s20;;;;;;;;;;s16s28;s17;s39;;;s23s40;s25s41;s26s42;s27;s29s30s41;s31s32s42;s33s34s46;s18;s21s24s28;s25s43;s26s44;s27s45;s35s36s46;d21;d24;d25;d26;d27;s20s37;s50;s50;s50;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s22;s23;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s44;s45;s46;s47;s48;s49;s52;s53;s54;/rC:-6.4437,6.2872,0;-5.5798,6.791,0;-6.445,5.2872,0;4.2037,-.568,0;5.0728,.9337,0;6.7994,-.0657,0;5.9303,-1.5673,0;-4.7085,6.2898,0;-5.5737,4.7859,0;3.3337,-.0645,0;4.2028,1.4372,0;7.6694,-.5692,0;6.8003,-2.0708,0;5.0688,-.0664,0;5.9343,-.5673,0;3.3288,.9407,0;-4.7011,5.2847,0;7.6743,-1.5743,0;;1.0015,0,0;-.3065,.9518,0;-.3687,3.7913,0;-1.2339,3.29,0;.4981,3.2926,0;-2.0981,2.0566,0;-2.5941,-.5423,0;-4.8248,-1.4117,0;1.3133,.9518,0;-4.829,1.3203,0;-5.1971,2.6858,0;-1.8579,-3.2732,0;-.4924,-2.9051,0;-6.0597,.4524,0;-7.4252,.0843,0;-5.689,-2.6451,0;-7.1903,-1.7813,0;1.1805,-1.7228,0;1.8142,1.8173,0;-3.8343,4.786,0;-2.9675,4.2873,0;-3.4635,1.6885,0;-2.226,-1.9077,0;-2.1007,3.7886,0;-2.5967,1.1898,0;-3.0928,-1.409,0;-5.6916,-.913,0;-4.3303,2.1871,0;-1.3592,-2.4064,0;-6.5584,-.4143,0;8.5398,-2.0753,0;.5008,1.5426,0;-2.5994,2.9218,0;-3.0954,.323,0;-3.9596,-.9104,0;-6.1903,-1.7798,0;-1.2577,1.2604,0;1.3634,3.7939,0;-1.0981,2.0581,0;-1.5941,-.5407,0;-4.8233,-2.4117,0;1.5883,-.8097,0;9.0407,-1.2098,0;8.0389,-2.9408,0;9.4053,-2.5762,0;-6.8771,6.5365,0;-5.5813,7.291,0;-6.878,5.0371,0;4.2039,-1.068,0;5.5064,1.1826,0;6.7993,.4343,0;5.4967,-1.8162,0;-4.2767,6.5417,0;-5.5745,4.2859,0;2.9012,-.3153,0;4.2048,1.9372,0;8.102,-.3184,0;6.7983,-2.5708,0;-.2944,-.4041,0;-.3694,4.2913,0;-1.2332,2.79,0;1.7697,.7476,0;-5.2624,1.5697,0;-4.3956,1.071,0;-5.0783,.887,0;-5.4464,2.2524,0;-4.9478,3.1192,0;-5.6305,2.9352,0;-1.4245,-3.5225,0;-2.2913,-3.0239,0;-2.1072,-3.7066,0;-.2431,-2.4717,0;-.7417,-3.3385,0;-.059,-3.1544,0;-6.4931,.7018,0;-5.6263,.2031,0;-5.8104,.8858,0;-7.6745,-.3491,0;-7.1758,.5177,0;-7.8586,.3337,0;-5.2563,-2.3944,0;-6.1216,-2.8957,0;-5.4383,-3.0777,0;-7.191,-1.2813,0;-7.1895,-2.2813,0;-7.6903,-1.7821,0;.7239,-1.5189,0;1.637,-1.9267,0;.9766,-2.1793,0;1.3815,2.0678,0;2.0647,2.25,0;-3.585,5.2194,0;-4.0836,4.3526,0;-2.7182,4.7207,0;-3.2168,3.8539,0;-3.2142,2.1219,0;-3.7129,1.2551,0;-1.9766,-1.4743,0;-2.4753,-2.3411,0;-1.8514,4.222,0;-2.1633,.9405,0;-3.3421,-1.8424,0;-5.4423,-.4796,0;-4.081,2.6205,0;-1.1099,-1.973,0;-6.8077,-.8477,0;-3.0994,2.9211,0;-3.5954,.3222,0;-3.9603,-.4104,0;
Duplicates	CHEMBL5191563_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191563_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191563_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191563_s0_p0.sdf