CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104598 (4778)

Formula C₄₁H₄₇F₃N₈O₈

MW 836.87

InChIKey GKKCSRUSTYGKFF-XISRAASHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 107

Number_Heavy_Atoms 60

Number_Rings 4

Number_Bonds 110

Rotat_Bonds 27

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 16

HB_Donor 8

HB_Acceptor 8

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP 2.26

logP 5.3941

PSA 244.92

MR 213.239

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -446.15903

PM7_Total_Energy_ev -10922.01286

PM7_Electronic_Energy_ev -137685.54621

PM7_Dipole_Debye 8.71485

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.392

PM7_LUMO_Energy_ev -0.783

PM7_COSMO_Area_square_ang 671.56

PM7_COSMO_Volue_cubic_ang 995.62

PM7_Electron_Affinity_ev 0.783

PM7_Ionization_Energy_ev 8.392

PM7_Energy_Gap_ev 7.609

PM7_Global_Hardness_ev 3.8045

PM7_Global_Softness_ev 0.2628466289919832

PM7_Chemical_Potential_ev -4.5875

PM7_Electronigativity_ev 4.5875

PM7_Back_Donation_Energy_ev -0.951125

PM7_Electrophilicity_ev 2.765824188461033

OPENEYE_Name (3~{S})-4-[[(1~{S})-2-amino-1-benzyl-2-oxo-ethyl]-methyl-amino]-3-[[(2~{S})-2-[[(2~{S})-3-(1~{H}-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]-6-(o-tolylcarbamoylamino)hexanoyl]amino]-4-oxo-butanoic acid

SMILES c1ccc(cc1)CC(C(=O)N)N(C(=O)C(CC(=O)O)NC(=O)C(CCCCNC(=O)Nc2ccccc2C)NC(=O)C(Cc3c[nH]c4c3cccc4)NC(=O)C(F)(F)F)C

Canonical_SMILES OC(=O)C[C@@H](C(=O)N([C@H](C(=O)N)Cc1ccccc1)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(F)(F)F)Cc1c[nH]c2c1cccc2)CCCCNC(=O)Nc1ccccc1C

InChI 1/C41H47F3N8O8/c1-24-12-6-8-16-28(24)51-40(60)46-19-11-10-18-30(48-37(57)31(50-39(59)41(42,43)44)21-26-23-47-29-17-9-7-15-27(26)29)36(56)49-32(22-34(53)54)38(58)52(2)33(35(45)55)20-25-13-4-3-5-14-25/h3-9,12-17,23,30-33,47H,10-11,18-22H2,1-2H3,(H2,45,55)(H,48,57)(H,49,56)(H,50,59)(H,53,54)(H2,46,51,60)/f/h46,48-51,53H,45H2

InChI_3D 1S/C41H47F3N8O8/c1-24-12-6-8-16-28(24)51-40(60)46-19-11-10-18-30(48-37(57)31(50-39(59)41(42,43)44)21-26-23-47-29-17-9-7-15-27(26)29)36(56)49-32(22-34(53)54)38(58)52(2)33(35(45)55)20-25-13-4-3-5-14-25/h3-9,12-17,23,30-33,47H,10-11,18-22H2,1-2H3,(H2,45,55)(H,48,57)(H,49,56)(H,50,59)(H,53,54)(H2,46,51,60)/t30-,31-,32-,33-/m0/s1

AuxInfo 1/1/N:28,29,1,3,4,5,2,7,6,33,34,11,9,10,8,13,12,35,36,30,31,32,14,17,16,18,15,20,19,39,38,40,37,26,21,23,22,24,25,27,41,58,59,60,43,48,42,45,46,47,44,49,55,57,50,52,51,53,54,56/E:(4,5)(13,14)(42,43,44)(53,54)/F:28,29,1,3,4,5,2,7,6,33,34,11,9,10,8,13,12,35,36,30,31,32,14,17,16,18,15,20,19,39,38,40,37,26,21,23,22,24,25,27,41,58,59,60,43,48,42,45,46,47,44,49,57,55,50,52,51,53,54,56/E:(4,5)(13,14)(42,43,44)/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d2;d5;s2;s3;d4;s5;s6;s7;;d8;d9s10;d11;d14s15;d12s15;d13s17;;;;;;;;s17;;s16;s18;s26;;s33;s33;s34;s21s30;s22s31;s23s35;s24s32;s25;s14s19;s21;s20s27;s22s39;s23s40;s25s38;s27s36;s24s29s37;d21;d22;d23;d24;d25;d26;d27;s26;s41;s41;s41;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s42;s43;s43;s44;s45;s46;s47;s48;s57;/rC:12.8063,3.7613,0;;12.0651,4.4326,0;12.6012,2.7825,0;6.001,-10.4057,0;0,1.0058,0;5.6893,-9.4555,0;.868,-.4978,0;11.1091,4.1221,0;11.6452,2.472,0;6.9786,-10.6165,0;.868,1.5138,0;6.3619,-8.7086,0;3.2858,.5023,0;1.736,-.0012,0;10.8943,3.1401,0;7.6512,-9.8696,0;2.6938,-.3125,0;1.736,1.0058,0;7.3463,-8.9118,0;8.6832,3.4733,0;5.1366,-1.3589,0;7.7819,-1.4102,0;8.632,.828,0;3.8254,-3.3621,0;9.5589,-2.0252,0;7.7065,-7.2176,0;8.6287,-10.0804,0;10.2793,1.3632,0;9.9432,2.8312,0;3.2345,-1.9769,0;9.2499,-1.0741,0;7.4488,-3.6213,0;7.7577,-4.5723,0;7.1398,-2.6702,0;8.0667,-5.5234,0;8.9922,2.5222,0;4.1856,-1.6679,0;6.8308,-1.7191,0;8.9409,-.1231,0;4.1343,-4.3132,0;2.6938,1.3169,0;7.705,3.6812,0;8.0155,-8.1687,0;5.8798,-2.0281,0;7.9899,-.432,0;4.4945,-2.619,0;8.3757,-6.4745,0;9.3011,1.5711,0;9.3523,4.2164,0;5.3446,-.3808,0;8.525,-2.0793,0;7.6538,1.036,0;2.8472,-3.1541,0;10.537,-2.2332,0;6.7284,-7.0096,0;8.8897,-2.7683,0;3.1833,-4.6221,0;5.0854,-4.0042,0;4.4433,-5.2642,0;13.2819,3.9158,0;-.4327,-.2506,0;12.1698,4.9216,0;12.9732,2.4485,0;5.6664,-10.7773,0;-.4337,1.2545,0;5.2001,-9.3523,0;.8677,-.9978,0;10.7386,4.4577,0;11.5427,1.9826,0;7.1324,-11.0923,0;.868,2.0138,0;6.206,-8.2335,0;3.7858,.5023,0;8.7342,-9.5917,0;8.5233,-10.5692,0;9.1175,-10.1858,0;10.3832,1.8522,0;10.1753,.8741,0;10.7683,1.2592,0;9.7887,3.3067,0;10.0977,2.3556,0;2.759,-2.1314,0;3.389,-2.4524,0;9.7254,-.9196,0;8.7744,-1.2286,0;7.9243,-3.4668,0;6.9732,-3.7758,0;7.2822,-4.7268,0;8.2333,-4.4179,0;7.6153,-2.5157,0;6.6643,-2.8247,0;7.5912,-5.6779,0;8.5422,-5.3689,0;8.5166,2.3677,0;4.0311,-1.1924,0;6.6763,-1.2436,0;9.4165,.0314,0;2.8483,1.7924,0;7.5506,4.1568,0;7.3705,3.3097,0;8.5045,-8.2727,0;5.7758,-2.5172,0;7.6183,-.0974,0;4.9836,-2.723,0;8.8647,-6.5785,0;9.0442,-3.2438,0;

Duplicates CHEMBL104598

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104598.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104598.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104598.sdf

Formula	C₄₁H₄₇F₃N₈O₈
MW	836.87
InChIKey	GKKCSRUSTYGKFF-XISRAASHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	107
Number_Heavy_Atoms	60
Number_Rings	4
Number_Bonds	110
Rotat_Bonds	27
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	16
HB_Donor	8
HB_Acceptor	8
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	2.26
logP	5.3941
PSA	244.92
MR	213.239
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-446.15903
PM7_Total_Energy_ev	-10922.01286
PM7_Electronic_Energy_ev	-137685.54621
PM7_Dipole_Debye	8.71485
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.392
PM7_LUMO_Energy_ev	-0.783
PM7_COSMO_Area_square_ang	671.56
PM7_COSMO_Volue_cubic_ang	995.62
PM7_Electron_Affinity_ev	0.783
PM7_Ionization_Energy_ev	8.392
PM7_Energy_Gap_ev	7.609
PM7_Global_Hardness_ev	3.8045
PM7_Global_Softness_ev	0.2628466289919832
PM7_Chemical_Potential_ev	-4.5875
PM7_Electronigativity_ev	4.5875
PM7_Back_Donation_Energy_ev	-0.951125
PM7_Electrophilicity_ev	2.765824188461033
OPENEYE_Name	(3~{S})-4-[[(1~{S})-2-amino-1-benzyl-2-oxo-ethyl]-methyl-amino]-3-[[(2~{S})-2-[[(2~{S})-3-(1~{H}-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]-6-(o-tolylcarbamoylamino)hexanoyl]amino]-4-oxo-butanoic acid
SMILES	c1ccc(cc1)CC(C(=O)N)N(C(=O)C(CC(=O)O)NC(=O)C(CCCCNC(=O)Nc2ccccc2C)NC(=O)C(Cc3c[nH]c4c3cccc4)NC(=O)C(F)(F)F)C
Canonical_SMILES	OC(=O)C[C@@H](C(=O)N([C@H](C(=O)N)Cc1ccccc1)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(F)(F)F)Cc1c[nH]c2c1cccc2)CCCCNC(=O)Nc1ccccc1C
InChI	1/C41H47F3N8O8/c1-24-12-6-8-16-28(24)51-40(60)46-19-11-10-18-30(48-37(57)31(50-39(59)41(42,43)44)21-26-23-47-29-17-9-7-15-27(26)29)36(56)49-32(22-34(53)54)38(58)52(2)33(35(45)55)20-25-13-4-3-5-14-25/h3-9,12-17,23,30-33,47H,10-11,18-22H2,1-2H3,(H2,45,55)(H,48,57)(H,49,56)(H,50,59)(H,53,54)(H2,46,51,60)/f/h46,48-51,53H,45H2
InChI_3D	1S/C41H47F3N8O8/c1-24-12-6-8-16-28(24)51-40(60)46-19-11-10-18-30(48-37(57)31(50-39(59)41(42,43)44)21-26-23-47-29-17-9-7-15-27(26)29)36(56)49-32(22-34(53)54)38(58)52(2)33(35(45)55)20-25-13-4-3-5-14-25/h3-9,12-17,23,30-33,47H,10-11,18-22H2,1-2H3,(H2,45,55)(H,48,57)(H,49,56)(H,50,59)(H,53,54)(H2,46,51,60)/t30-,31-,32-,33-/m0/s1
AuxInfo	1/1/N:28,29,1,3,4,5,2,7,6,33,34,11,9,10,8,13,12,35,36,30,31,32,14,17,16,18,15,20,19,39,38,40,37,26,21,23,22,24,25,27,41,58,59,60,43,48,42,45,46,47,44,49,55,57,50,52,51,53,54,56/E:(4,5)(13,14)(42,43,44)(53,54)/F:28,29,1,3,4,5,2,7,6,33,34,11,9,10,8,13,12,35,36,30,31,32,14,17,16,18,15,20,19,39,38,40,37,26,21,23,22,24,25,27,41,58,59,60,43,48,42,45,46,47,44,49,57,55,50,52,51,53,54,56/E:(4,5)(13,14)(42,43,44)/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d2;d5;s2;s3;d4;s5;s6;s7;;d8;d9s10;d11;d14s15;d12s15;d13s17;;;;;;;;s17;;s16;s18;s26;;s33;s33;s34;s21s30;s22s31;s23s35;s24s32;s25;s14s19;s21;s20s27;s22s39;s23s40;s25s38;s27s36;s24s29s37;d21;d22;d23;d24;d25;d26;d27;s26;s41;s41;s41;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s42;s43;s43;s44;s45;s46;s47;s48;s57;/rC:12.8063,3.7613,0;;12.0651,4.4326,0;12.6012,2.7825,0;6.001,-10.4057,0;0,1.0058,0;5.6893,-9.4555,0;.868,-.4978,0;11.1091,4.1221,0;11.6452,2.472,0;6.9786,-10.6165,0;.868,1.5138,0;6.3619,-8.7086,0;3.2858,.5023,0;1.736,-.0012,0;10.8943,3.1401,0;7.6512,-9.8696,0;2.6938,-.3125,0;1.736,1.0058,0;7.3463,-8.9118,0;8.6832,3.4733,0;5.1366,-1.3589,0;7.7819,-1.4102,0;8.632,.828,0;3.8254,-3.3621,0;9.5589,-2.0252,0;7.7065,-7.2176,0;8.6287,-10.0804,0;10.2793,1.3632,0;9.9432,2.8312,0;3.2345,-1.9769,0;9.2499,-1.0741,0;7.4488,-3.6213,0;7.7577,-4.5723,0;7.1398,-2.6702,0;8.0667,-5.5234,0;8.9922,2.5222,0;4.1856,-1.6679,0;6.8308,-1.7191,0;8.9409,-.1231,0;4.1343,-4.3132,0;2.6938,1.3169,0;7.705,3.6812,0;8.0155,-8.1687,0;5.8798,-2.0281,0;7.9899,-.432,0;4.4945,-2.619,0;8.3757,-6.4745,0;9.3011,1.5711,0;9.3523,4.2164,0;5.3446,-.3808,0;8.525,-2.0793,0;7.6538,1.036,0;2.8472,-3.1541,0;10.537,-2.2332,0;6.7284,-7.0096,0;8.8897,-2.7683,0;3.1833,-4.6221,0;5.0854,-4.0042,0;4.4433,-5.2642,0;13.2819,3.9158,0;-.4327,-.2506,0;12.1698,4.9216,0;12.9732,2.4485,0;5.6664,-10.7773,0;-.4337,1.2545,0;5.2001,-9.3523,0;.8677,-.9978,0;10.7386,4.4577,0;11.5427,1.9826,0;7.1324,-11.0923,0;.868,2.0138,0;6.206,-8.2335,0;3.7858,.5023,0;8.7342,-9.5917,0;8.5233,-10.5692,0;9.1175,-10.1858,0;10.3832,1.8522,0;10.1753,.8741,0;10.7683,1.2592,0;9.7887,3.3067,0;10.0977,2.3556,0;2.759,-2.1314,0;3.389,-2.4524,0;9.7254,-.9196,0;8.7744,-1.2286,0;7.9243,-3.4668,0;6.9732,-3.7758,0;7.2822,-4.7268,0;8.2333,-4.4179,0;7.6153,-2.5157,0;6.6643,-2.8247,0;7.5912,-5.6779,0;8.5422,-5.3689,0;8.5166,2.3677,0;4.0311,-1.1924,0;6.6763,-1.2436,0;9.4165,.0314,0;2.8483,1.7924,0;7.5506,4.1568,0;7.3705,3.3097,0;8.5045,-8.2727,0;5.7758,-2.5172,0;7.6183,-.0974,0;4.9836,-2.723,0;8.8647,-6.5785,0;9.0442,-3.2438,0;
Duplicates	CHEMBL104598
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104598.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104598.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104598.sdf