CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191092 (2533370)

Formula C₃₄H₃₆F₆N₄O₇

MW 726.68

InChIKey PKJWLVLOGHATRZ-FVMYILLLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 51

Number_Rings 4

Number_Bonds 90

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 11

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.93

logP 6.2964

PSA 155.69

MR 173.894

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -546.78494

PM7_Total_Energy_ev -10269.74217

PM7_Electronic_Energy_ev -105584.36065

PM7_Dipole_Debye 2.58962

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.903

PM7_LUMO_Energy_ev -1.492

PM7_COSMO_Area_square_ang 620.3

PM7_COSMO_Volue_cubic_ang 828.85

PM7_Electron_Affinity_ev 1.492

PM7_Ionization_Energy_ev 8.903

PM7_Energy_Gap_ev 7.411

PM7_Global_Hardness_ev 3.7055

PM7_Global_Softness_ev 0.26986911347996223

PM7_Chemical_Potential_ev -5.1975

PM7_Electronigativity_ev 5.1975

PM7_Back_Donation_Energy_ev -0.926375

PM7_Electrophilicity_ev 3.645122959114829

OPENEYE_Name [(3~{S})-3-[[(2~{S})-2-[(4-methoxy-1~{H}-indole-2-carbonyl)amino]-4-methyl-pentanoyl]amino]-2-oxo-4-[(3~{S})-2-oxo-3-piperidyl]butyl] 2,6-bis(trifluoromethyl)benzoate

SMILES c1cc(c(c(c1)C(F)(F)F)C(=O)OCC(=O)C(CC2C(=O)NCCC2)NC(=O)C(CC(C)C)NC(=O)c3cc4c([nH]3)cccc4OC)C(F)(F)F

Canonical_SMILES COc1cccc2c1cc([nH]2)C(=O)N[C@H](C(=O)N[C@H](C(=O)COC(=O)c1c(cccc1C(F)(F)F)C(F)(F)F)C[C@@H]1CCCNC1=O)CC(C)C

InChI 1/C34H36F6N4O7/c1-17(2)13-24(44-31(48)25-15-19-22(42-25)10-5-11-27(19)50-3)30(47)43-23(14-18-7-6-12-41-29(18)46)26(45)16-51-32(49)28-20(33(35,36)37)8-4-9-21(28)34(38,39)40/h4-5,8-11,15,17-18,23-24,42H,6-7,12-14,16H2,1-3H3,(H,41,46)(H,43,47)(H,44,48)/f/h41,43-44H

InChI_3D 1S/C34H36F6N4O7/c1-17(2)13-24(44-31(48)25-15-19-22(42-25)10-5-11-27(19)50-3)30(47)43-23(14-18-7-6-12-41-29(18)46)26(45)16-51-32(49)28-20(33(35,36)37)8-4-9-21(28)34(38,39)40/h4-5,8-11,15,17-18,23-24,42H,6-7,12-14,16H2,1-3H3,(H,41,46)(H,43,47)(H,44,48)/t18-,23-,24-/m0/s1

AuxInfo 1/1/N:24,25,26,1,2,20,21,3,4,5,6,22,29,28,7,27,32,23,8,10,11,12,30,31,14,18,13,9,15,19,17,16,33,34,46,47,48,49,50,51,36,35,38,37,42,39,43,41,40,44,45/E:(1,2)(8,9)(20,21)(33,34)(35,36,37,38,39,40)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s7;;s3d9;d4s9;s5d8;d6s8;d7;;s9;s14;;;;s20;s20;s15s21;;;;s18;s23;;s18s28;s19s29;s24s25s29;s10;s11;s12s14;s15s22;s17s31;s19s30;d15;d16;d17;d18;d19;s13s26;s16s27;s33;s33;s33;s34;s34;s34;s1;s2;s3;s4;s5;s6;s7;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s35;s36;s37;s38;/rC:13.1559,-4.4857,0;0,1.0058,0;12.1559,-4.4799,0;13.661,-3.6166,0;.868,1.5138,0;;2.6938,-.3125,0;1.736,-.0012,0;12.161,-2.7448,0;11.6559,-3.6139,0;13.1661,-2.7418,0;1.736,1.0058,0;.868,-.4978,0;3.2858,.5023,0;8.6276,4.1979,0;11.2859,-1.2293,0;4.2858,.5024,0;9.2858,.5026,0;6.7859,-.3635,0;6.6541,3.8427,0;7.3006,3.0798,0;6.996,4.788,0;8.2856,3.2526,0;4.786,-2.3636,0;5.786,-3.3636,0;.0012,-1.9973,0;9.7859,-.3633,0;8.2857,1.5026,0;5.7859,-1.3636,0;8.2858,.5026,0;5.7859,-.3636,0;5.786,-2.3636,0;10.6559,-3.6124,0;13.6686,-1.8772,0;2.6938,1.3169,0;7.9845,4.9704,0;4.7859,-.3636,0;7.2858,.5025,0;9.6125,4.3706,0;11.7859,-.3632,0;4.7857,1.3684,0;9.7857,1.3687,0;7.2859,-1.2295,0;.8675,-1.4978,0;10.2859,-1.2293,0;10.6573,-2.6124,0;10.6544,-4.6124,0;9.6559,-3.611,0;14.5332,-2.3797,0;12.8041,-1.3747,0;14.1711,-1.0126,0;13.404,-4.9198,0;-.4337,1.2545,0;11.9046,-4.9122,0;14.161,-3.6195,0;.868,2.0138,0;-.4327,-.2506,0;2.8483,-.788,0;6.2203,4.0915,0;6.3342,3.4585,0;6.8684,2.8286,0;7.4721,2.6102,0;6.993,5.288,0;6.5033,4.8729,0;8.7781,3.1663,0;4.786,-2.8636,0;4.7859,-1.8636,0;4.286,-2.3637,0;6.286,-3.3636,0;5.286,-3.3636,0;5.7861,-3.8636,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;10.2188,-.1133,0;9.3529,-.6134,0;7.7857,1.5026,0;8.7857,1.5026,0;5.2859,-1.3636,0;6.2859,-1.3636,0;8.2858,.0026,0;5.7858,.1364,0;6.286,-2.3636,0;2.8483,1.7924,0;8.1545,5.4405,0;4.5359,-.7967,0;7.0358,.9355,0;

Duplicates CHEMBL5191092

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191092.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191092.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191092.sdf

Formula	C₃₄H₃₆F₆N₄O₇
MW	726.68
InChIKey	PKJWLVLOGHATRZ-FVMYILLLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	51
Number_Rings	4
Number_Bonds	90
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	11
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.93
logP	6.2964
PSA	155.69
MR	173.894
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-546.78494
PM7_Total_Energy_ev	-10269.74217
PM7_Electronic_Energy_ev	-105584.36065
PM7_Dipole_Debye	2.58962
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.903
PM7_LUMO_Energy_ev	-1.492
PM7_COSMO_Area_square_ang	620.3
PM7_COSMO_Volue_cubic_ang	828.85
PM7_Electron_Affinity_ev	1.492
PM7_Ionization_Energy_ev	8.903
PM7_Energy_Gap_ev	7.411
PM7_Global_Hardness_ev	3.7055
PM7_Global_Softness_ev	0.26986911347996223
PM7_Chemical_Potential_ev	-5.1975
PM7_Electronigativity_ev	5.1975
PM7_Back_Donation_Energy_ev	-0.926375
PM7_Electrophilicity_ev	3.645122959114829
OPENEYE_Name	[(3~{S})-3-[[(2~{S})-2-[(4-methoxy-1~{H}-indole-2-carbonyl)amino]-4-methyl-pentanoyl]amino]-2-oxo-4-[(3~{S})-2-oxo-3-piperidyl]butyl] 2,6-bis(trifluoromethyl)benzoate
SMILES	c1cc(c(c(c1)C(F)(F)F)C(=O)OCC(=O)C(CC2C(=O)NCCC2)NC(=O)C(CC(C)C)NC(=O)c3cc4c([nH]3)cccc4OC)C(F)(F)F
Canonical_SMILES	COc1cccc2c1cc([nH]2)C(=O)N[C@H](C(=O)N[C@H](C(=O)COC(=O)c1c(cccc1C(F)(F)F)C(F)(F)F)C[C@@H]1CCCNC1=O)CC(C)C
InChI	1/C34H36F6N4O7/c1-17(2)13-24(44-31(48)25-15-19-22(42-25)10-5-11-27(19)50-3)30(47)43-23(14-18-7-6-12-41-29(18)46)26(45)16-51-32(49)28-20(33(35,36)37)8-4-9-21(28)34(38,39)40/h4-5,8-11,15,17-18,23-24,42H,6-7,12-14,16H2,1-3H3,(H,41,46)(H,43,47)(H,44,48)/f/h41,43-44H
InChI_3D	1S/C34H36F6N4O7/c1-17(2)13-24(44-31(48)25-15-19-22(42-25)10-5-11-27(19)50-3)30(47)43-23(14-18-7-6-12-41-29(18)46)26(45)16-51-32(49)28-20(33(35,36)37)8-4-9-21(28)34(38,39)40/h4-5,8-11,15,17-18,23-24,42H,6-7,12-14,16H2,1-3H3,(H,41,46)(H,43,47)(H,44,48)/t18-,23-,24-/m0/s1
AuxInfo	1/1/N:24,25,26,1,2,20,21,3,4,5,6,22,29,28,7,27,32,23,8,10,11,12,30,31,14,18,13,9,15,19,17,16,33,34,46,47,48,49,50,51,36,35,38,37,42,39,43,41,40,44,45/E:(1,2)(8,9)(20,21)(33,34)(35,36,37,38,39,40)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s7;;s3d9;d4s9;s5d8;d6s8;d7;;s9;s14;;;;s20;s20;s15s21;;;;s18;s23;;s18s28;s19s29;s24s25s29;s10;s11;s12s14;s15s22;s17s31;s19s30;d15;d16;d17;d18;d19;s13s26;s16s27;s33;s33;s33;s34;s34;s34;s1;s2;s3;s4;s5;s6;s7;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s35;s36;s37;s38;/rC:13.1559,-4.4857,0;0,1.0058,0;12.1559,-4.4799,0;13.661,-3.6166,0;.868,1.5138,0;;2.6938,-.3125,0;1.736,-.0012,0;12.161,-2.7448,0;11.6559,-3.6139,0;13.1661,-2.7418,0;1.736,1.0058,0;.868,-.4978,0;3.2858,.5023,0;8.6276,4.1979,0;11.2859,-1.2293,0;4.2858,.5024,0;9.2858,.5026,0;6.7859,-.3635,0;6.6541,3.8427,0;7.3006,3.0798,0;6.996,4.788,0;8.2856,3.2526,0;4.786,-2.3636,0;5.786,-3.3636,0;.0012,-1.9973,0;9.7859,-.3633,0;8.2857,1.5026,0;5.7859,-1.3636,0;8.2858,.5026,0;5.7859,-.3636,0;5.786,-2.3636,0;10.6559,-3.6124,0;13.6686,-1.8772,0;2.6938,1.3169,0;7.9845,4.9704,0;4.7859,-.3636,0;7.2858,.5025,0;9.6125,4.3706,0;11.7859,-.3632,0;4.7857,1.3684,0;9.7857,1.3687,0;7.2859,-1.2295,0;.8675,-1.4978,0;10.2859,-1.2293,0;10.6573,-2.6124,0;10.6544,-4.6124,0;9.6559,-3.611,0;14.5332,-2.3797,0;12.8041,-1.3747,0;14.1711,-1.0126,0;13.404,-4.9198,0;-.4337,1.2545,0;11.9046,-4.9122,0;14.161,-3.6195,0;.868,2.0138,0;-.4327,-.2506,0;2.8483,-.788,0;6.2203,4.0915,0;6.3342,3.4585,0;6.8684,2.8286,0;7.4721,2.6102,0;6.993,5.288,0;6.5033,4.8729,0;8.7781,3.1663,0;4.786,-2.8636,0;4.7859,-1.8636,0;4.286,-2.3637,0;6.286,-3.3636,0;5.286,-3.3636,0;5.7861,-3.8636,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;10.2188,-.1133,0;9.3529,-.6134,0;7.7857,1.5026,0;8.7857,1.5026,0;5.2859,-1.3636,0;6.2859,-1.3636,0;8.2858,.0026,0;5.7858,.1364,0;6.286,-2.3636,0;2.8483,1.7924,0;8.1545,5.4405,0;4.5359,-.7967,0;7.0358,.9355,0;
Duplicates	CHEMBL5191092
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191092.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191092.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191092.sdf