CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189954 (2532098)

Formula C₃₃H₃₈F₃N₅O₇

MW 673.69

InChIKey NJKJFKJKSOABDF-RTDOKDQBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 48

Number_Rings 4

Number_Bonds 89

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 12

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.82

logP 4.8993

PSA 168.58

MR 171.812

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -391.83082

PM7_Total_Energy_ev -8962.72386

PM7_Electronic_Energy_ev -92153.48925

PM7_Dipole_Debye 3.53826

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.001

PM7_LUMO_Energy_ev -1.208

PM7_COSMO_Area_square_ang 621.93

PM7_COSMO_Volue_cubic_ang 790.93

PM7_Electron_Affinity_ev 1.208

PM7_Ionization_Energy_ev 9.001

PM7_Energy_Gap_ev 7.793

PM7_Global_Hardness_ev 3.8965

PM7_Global_Softness_ev 0.25664057487488773

PM7_Chemical_Potential_ev -5.1045

PM7_Electronigativity_ev 5.1045

PM7_Back_Donation_Energy_ev -0.974125

PM7_Electrophilicity_ev 3.343503175927114

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-oxopyrrolidin-3-yl]butyl] 2,6-dimethyl-4-(trifluoromethyl)pyridine-3-carboxylate

SMILES c1cc2c(cc([nH]2)C(=O)NC(C(=O)NC(C(=O)COC(=O)c3c(cc(nc3C)C)C(F)(F)F)CC4C(=O)NCC4)CC(C)C)c(c1)OC

Canonical_SMILES COc1cccc2c1cc([nH]2)C(=O)N[C@H](C(=O)N[C@H](C(=O)COC(=O)c1c(C)nc(cc1C(F)(F)F)C)C[C@@H]1CCNC1=O)CC(C)C

InChI 1/C33H38F3N5O7/c1-16(2)11-24(41-31(45)25-14-20-22(39-25)7-6-8-27(20)47-5)30(44)40-23(13-19-9-10-37-29(19)43)26(42)15-48-32(46)28-18(4)38-17(3)12-21(28)33(34,35)36/h6-8,12,14,16,19,23-24,39H,9-11,13,15H2,1-5H3,(H,37,43)(H,40,44)(H,41,45)/f/h37,40-41H

InChI_3D 1S/C33H38F3N5O7/c1-16(2)11-24(41-31(45)25-14-20-22(39-25)7-6-8-27(20)47-5)30(44)40-23(13-19-9-10-37-29(19)43)26(42)15-48-32(46)28-18(4)38-17(3)12-21(28)33(34,35)36/h6-8,12,14,16,19,23-24,39H,9-11,13,15H2,1-5H3,(H,37,43)(H,40,44)(H,41,45)/t19-,23-,24-/m0/s1

AuxInfo 1/1/N:24,25,22,23,26,1,2,3,19,20,29,5,28,4,27,32,12,13,21,6,8,9,30,31,11,17,10,7,14,18,16,15,33,46,47,48,36,34,35,38,37,42,39,43,41,40,44,45/E:(1,2)(34,35,36)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s4;;d5s7;s2d6;d3s6;d4;s5;d7;;s7;s11;;;;s19;s14s19;s12;s13;;;;s17;s21;;s17s28;s18s29;s24s25s29;s8;d12s13;s9s11;s14s20;s16s31;s18s30;d14;d15;d16;d17;d18;s10s26;s15s27;s33;s33;s33;s1;s2;s3;s4;s5;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s35;s36;s37;s38;/rC:0,1.0058,0;.868,1.5138,0;;2.6938,-.3125,0;13.2686,-3.3696,0;1.736,-.0012,0;11.5336,-3.3722,0;12.4004,-2.8734,0;1.736,1.0058,0;.868,-.4978,0;3.2858,.5023,0;13.2701,-4.3748,0;11.5351,-4.3774,0;8.0794,4.231,0;10.018,-2.4973,0;4.2858,.5024,0;8.2859,-.4974,0;6.7859,-.3635,0;9.2818,3.1488,0;9.6905,4.0632,0;8.2856,3.2526,0;14.1384,-4.8709,0;10.6684,-4.8762,0;4.786,-2.3636,0;5.786,-3.3636,0;.0012,-1.9973,0;9.1519,-.9974,0;8.2857,1.5026,0;5.7859,-1.3636,0;8.2858,.5026,0;5.7859,-.3636,0;5.786,-2.3636,0;12.3989,-1.8734,0;12.4034,-4.8838,0;2.6938,1.3169,0;8.9436,4.735,0;4.7859,-.3636,0;7.2858,.5025,0;7.1653,4.6365,0;9.152,-2.9974,0;4.7857,1.3684,0;7.4199,-.9975,0;7.2859,-1.2295,0;.8675,-1.4978,0;10.018,-1.4973,0;11.3989,-1.8749,0;13.3989,-1.8719,0;12.3974,-.8734,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;2.8483,-.788,0;13.7009,-3.1183,0;9.7572,2.994,0;9.1779,2.6597,0;9.9844,4.4677,0;10.1233,3.8129,0;7.7883,3.2007,0;14.3864,-4.4368,0;13.8903,-5.3051,0;14.5725,-5.119,0;10.419,-4.4428,0;10.9178,-5.3095,0;10.235,-5.1255,0;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;8.9019,-1.4304,0;9.4019,-.5643,0;8.7857,1.5026,0;7.7857,1.5026,0;5.2859,-1.3636,0;6.2859,-1.3636,0;8.7858,.5026,0;5.7858,.1364,0;6.286,-2.3636,0;2.8483,1.7924,0;8.9946,5.2324,0;4.5359,-.7967,0;7.0358,.9355,0;

Duplicates CHEMBL5189954

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189954.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189954.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189954.sdf

Formula	C₃₃H₃₈F₃N₅O₇
MW	673.69
InChIKey	NJKJFKJKSOABDF-RTDOKDQBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	48
Number_Rings	4
Number_Bonds	89
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	12
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.82
logP	4.8993
PSA	168.58
MR	171.812
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-391.83082
PM7_Total_Energy_ev	-8962.72386
PM7_Electronic_Energy_ev	-92153.48925
PM7_Dipole_Debye	3.53826
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.001
PM7_LUMO_Energy_ev	-1.208
PM7_COSMO_Area_square_ang	621.93
PM7_COSMO_Volue_cubic_ang	790.93
PM7_Electron_Affinity_ev	1.208
PM7_Ionization_Energy_ev	9.001
PM7_Energy_Gap_ev	7.793
PM7_Global_Hardness_ev	3.8965
PM7_Global_Softness_ev	0.25664057487488773
PM7_Chemical_Potential_ev	-5.1045
PM7_Electronigativity_ev	5.1045
PM7_Back_Donation_Energy_ev	-0.974125
PM7_Electrophilicity_ev	3.343503175927114
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-oxopyrrolidin-3-yl]butyl] 2,6-dimethyl-4-(trifluoromethyl)pyridine-3-carboxylate
SMILES	c1cc2c(cc([nH]2)C(=O)NC(C(=O)NC(C(=O)COC(=O)c3c(cc(nc3C)C)C(F)(F)F)CC4C(=O)NCC4)CC(C)C)c(c1)OC
Canonical_SMILES	COc1cccc2c1cc([nH]2)C(=O)N[C@H](C(=O)N[C@H](C(=O)COC(=O)c1c(C)nc(cc1C(F)(F)F)C)C[C@@H]1CCNC1=O)CC(C)C
InChI	1/C33H38F3N5O7/c1-16(2)11-24(41-31(45)25-14-20-22(39-25)7-6-8-27(20)47-5)30(44)40-23(13-19-9-10-37-29(19)43)26(42)15-48-32(46)28-18(4)38-17(3)12-21(28)33(34,35)36/h6-8,12,14,16,19,23-24,39H,9-11,13,15H2,1-5H3,(H,37,43)(H,40,44)(H,41,45)/f/h37,40-41H
InChI_3D	1S/C33H38F3N5O7/c1-16(2)11-24(41-31(45)25-14-20-22(39-25)7-6-8-27(20)47-5)30(44)40-23(13-19-9-10-37-29(19)43)26(42)15-48-32(46)28-18(4)38-17(3)12-21(28)33(34,35)36/h6-8,12,14,16,19,23-24,39H,9-11,13,15H2,1-5H3,(H,37,43)(H,40,44)(H,41,45)/t19-,23-,24-/m0/s1
AuxInfo	1/1/N:24,25,22,23,26,1,2,3,19,20,29,5,28,4,27,32,12,13,21,6,8,9,30,31,11,17,10,7,14,18,16,15,33,46,47,48,36,34,35,38,37,42,39,43,41,40,44,45/E:(1,2)(34,35,36)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s4;;d5s7;s2d6;d3s6;d4;s5;d7;;s7;s11;;;;s19;s14s19;s12;s13;;;;s17;s21;;s17s28;s18s29;s24s25s29;s8;d12s13;s9s11;s14s20;s16s31;s18s30;d14;d15;d16;d17;d18;s10s26;s15s27;s33;s33;s33;s1;s2;s3;s4;s5;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s35;s36;s37;s38;/rC:0,1.0058,0;.868,1.5138,0;;2.6938,-.3125,0;13.2686,-3.3696,0;1.736,-.0012,0;11.5336,-3.3722,0;12.4004,-2.8734,0;1.736,1.0058,0;.868,-.4978,0;3.2858,.5023,0;13.2701,-4.3748,0;11.5351,-4.3774,0;8.0794,4.231,0;10.018,-2.4973,0;4.2858,.5024,0;8.2859,-.4974,0;6.7859,-.3635,0;9.2818,3.1488,0;9.6905,4.0632,0;8.2856,3.2526,0;14.1384,-4.8709,0;10.6684,-4.8762,0;4.786,-2.3636,0;5.786,-3.3636,0;.0012,-1.9973,0;9.1519,-.9974,0;8.2857,1.5026,0;5.7859,-1.3636,0;8.2858,.5026,0;5.7859,-.3636,0;5.786,-2.3636,0;12.3989,-1.8734,0;12.4034,-4.8838,0;2.6938,1.3169,0;8.9436,4.735,0;4.7859,-.3636,0;7.2858,.5025,0;7.1653,4.6365,0;9.152,-2.9974,0;4.7857,1.3684,0;7.4199,-.9975,0;7.2859,-1.2295,0;.8675,-1.4978,0;10.018,-1.4973,0;11.3989,-1.8749,0;13.3989,-1.8719,0;12.3974,-.8734,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;2.8483,-.788,0;13.7009,-3.1183,0;9.7572,2.994,0;9.1779,2.6597,0;9.9844,4.4677,0;10.1233,3.8129,0;7.7883,3.2007,0;14.3864,-4.4368,0;13.8903,-5.3051,0;14.5725,-5.119,0;10.419,-4.4428,0;10.9178,-5.3095,0;10.235,-5.1255,0;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;8.9019,-1.4304,0;9.4019,-.5643,0;8.7857,1.5026,0;7.7857,1.5026,0;5.2859,-1.3636,0;6.2859,-1.3636,0;8.7858,.5026,0;5.7858,.1364,0;6.286,-2.3636,0;2.8483,1.7924,0;8.9946,5.2324,0;4.5359,-.7967,0;7.0358,.9355,0;
Duplicates	CHEMBL5189954
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189954.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189954.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189954.sdf