CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191808_p7_t0 (2534145)

Formula C₃₇H₄₈FN₅O₅

MW 661.82

InChIKey UUELQRPPOPFHFU-MQJQSTMHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 97

Number_Heavy_Atoms 48

Number_Rings 4

Number_Bonds 100

Rotat_Bonds 18

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 10

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 5.14

logP 4.5002

PSA 159.24

MR 189.46

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.9782

PM7_Total_Energy_ev -8063.72598

PM7_Electronic_Energy_ev -95857.35296

PM7_Dipole_Debye 62.61252

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.364

PM7_LUMO_Energy_ev -2.335

PM7_COSMO_Area_square_ang 583.76

PM7_COSMO_Volue_cubic_ang 846.78

PM7_Electron_Affinity_ev 2.335

PM7_Ionization_Energy_ev 6.364

PM7_Energy_Gap_ev 4.029

PM7_Global_Hardness_ev 2.0145

PM7_Global_Softness_ev 0.4964010920824026

PM7_Chemical_Potential_ev -4.3495

PM7_Electronigativity_ev 4.3495

PM7_Back_Donation_Energy_ev -0.503625

PM7_Electrophilicity_ev 4.695495222139488

OPENEYE_Name (2~{S})-2-[[(2~{S})-1-[(~{Z},2~{R},5~{S})-5-[[(2~{S})-2-azaniumyl-3,3-dimethyl-butanoyl]amino]-2-benzyl-4-fluoro-6-methyl-hept-3-enoyl]pyrrolidine-2-carbonyl]amino]-3-(1~{H}-indol-3-yl)propanoate

SMILES c1ccc(cc1)CC(C=C(C(C(C)C)NC(=O)C(C(C)(C)C)[NH3+])F)C(=O)N2CCCC2C(=O)NC(C(=O)[O-])Cc3c[nH]c4c3cccc4

Canonical_SMILES OC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)/C=C(/[C@H](C(C)C)NC(=O)[C@H](C(C)(C)C)[NH3+])F

InChI 1/C37H48FN5O5/c1-22(2)31(42-34(45)32(39)37(3,4)5)27(38)19-24(18-23-12-7-6-8-13-23)35(46)43-17-11-16-30(43)33(44)41-29(36(47)48)20-25-21-40-28-15-10-9-14-26(25)28/h6-10,12-15,19,21-22,24,29-32,40H,11,16-18,20,39H2,1-5H3,(H,41,44)(H,42,45)(H,47,48)/f/h39,41-42H

InChI_3D 1S/C37H48FN5O5/c1-22(2)31(42-34(45)32(39)37(3,4)5)27(38)19-24(18-23-12-7-6-8-13-23)35(46)43-17-11-16-30(43)33(44)41-29(36(47)48)20-25-21-40-28-15-10-9-14-26(25)28/h6-10,12-15,19,21-22,24,29-32,40H,11,16-18,20,39H2,1-5H3,(H,41,44)(H,42,45)(H,47,48)/p+1/b27-19-/t24-,29+,30+,31+,32-/m1/s1

AuxInfo 1/1/N:25,26,27,28,29,1,3,4,2,5,21,7,8,6,9,22,23,30,15,31,10,36,12,32,13,11,16,14,35,24,33,34,17,19,18,20,37,48,40,38,41,42,39,43,45,44,46,47/E:(1,2)(3,4,5)(7,8)(12,13)(47,48)/F:m/E:m/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOOO-FHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;d10s11;d9s11;;w15;;;;;;s21;s21;s17s22;;;;;;s12;s13;s15s18s30;s16;s19;s20s31;s25s26s33;s27s28s29s34;s10s14;s18s23s24;s34;s17s35;s19s33;d17;d18;d19;d20;s20;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s36;s38;s40;s40;s41;s42;s40;/rC:7.6062,1.2844,0;;7.9204,.335,0;6.6281,1.4927,0;0,1.0058,0;.868,-.4978,0;7.2497,-.4137,0;5.9574,.744,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;6.2648,-.213,0;2.6938,-.3125,0;1.736,1.0058,0;5.1747,-2.9286,0;6.125,-2.6171,0;5.2377,-3.2881,0;3.7626,-3.0062,0;7.4093,-4.9303,0;2.5924,-3.2369,0;4.0761,-5.5783,0;5.0283,-5.2679,0;3.4897,-4.7684,0;5.0297,-4.2663,0;8.2819,-3.2068,0;8.2043,-1.7947,0;9.6438,-6.932,0;9.5662,-5.5199,0;8.2317,-7.0096,0;5.0971,-1.5165,0;3.2345,-1.9769,0;4.4299,-2.2613,0;6.8698,-3.2844,0;8.1541,-5.5975,0;3.5435,-2.9279,0;7.5371,-2.5395,0;8.8989,-6.2648,0;2.6938,1.3169,0;4.0741,-3.9564,0;7.4869,-6.3424,0;4.4945,-2.619,0;7.6147,-3.9516,0;6.1887,-2.9792,0;2.784,-2.8008,0;6.459,-5.2417,0;2.3844,-4.2151,0;1.8493,-2.5678,0;6.3304,-1.6385,0;7.9398,1.6568,0;-.4327,-.2506,0;8.4099,.233,0;6.4731,1.9681,0;-.4337,1.2545,0;.8677,-.9978,0;7.4068,-.8884,0;5.4684,.8481,0;.868,2.0138,0;3.7858,.5023,0;5.072,-3.4179,0;4.2796,-6.035,0;3.6429,-5.828,0;5.5256,-5.2159,0;5.1324,-5.7569,0;3.1182,-5.1031,0;3.1173,-4.4347,0;5.5269,-4.3189,0;7.9483,-3.5792,0;8.6155,-2.8343,0;8.6543,-3.5404,0;8.5767,-2.1283,0;7.8319,-1.4611,0;8.5379,-1.4223,0;9.3102,-7.3044,0;9.9774,-6.5596,0;10.0162,-7.2656,0;9.9386,-5.8535,0;9.1938,-5.1863,0;9.8998,-5.1475,0;7.8593,-6.676,0;8.6041,-7.3432,0;7.8981,-7.382,0;5.4695,-1.8501,0;4.7247,-1.1829,0;2.759,-2.1314,0;3.71,-1.8224,0;4.0575,-1.9277,0;6.5362,-3.6568,0;8.4877,-5.2251,0;3.698,-3.4035,0;7.1647,-2.2059,0;2.8483,1.7924,0;7.1144,-6.0087,0;7.8593,-6.676,0;4.5985,-2.1299,0;8.0898,-3.7959,0;7.1532,-6.7148,0;

Duplicates CHEMBL5191808_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191808_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191808_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191808_p7_t0.sdf

Formula	C₃₇H₄₈FN₅O₅
MW	661.82
InChIKey	UUELQRPPOPFHFU-MQJQSTMHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	97
Number_Heavy_Atoms	48
Number_Rings	4
Number_Bonds	100
Rotat_Bonds	18
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	10
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	5.14
logP	4.5002
PSA	159.24
MR	189.46
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.9782
PM7_Total_Energy_ev	-8063.72598
PM7_Electronic_Energy_ev	-95857.35296
PM7_Dipole_Debye	62.61252
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.364
PM7_LUMO_Energy_ev	-2.335
PM7_COSMO_Area_square_ang	583.76
PM7_COSMO_Volue_cubic_ang	846.78
PM7_Electron_Affinity_ev	2.335
PM7_Ionization_Energy_ev	6.364
PM7_Energy_Gap_ev	4.029
PM7_Global_Hardness_ev	2.0145
PM7_Global_Softness_ev	0.4964010920824026
PM7_Chemical_Potential_ev	-4.3495
PM7_Electronigativity_ev	4.3495
PM7_Back_Donation_Energy_ev	-0.503625
PM7_Electrophilicity_ev	4.695495222139488
OPENEYE_Name	(2~{S})-2-[[(2~{S})-1-[(~{Z},2~{R},5~{S})-5-[[(2~{S})-2-azaniumyl-3,3-dimethyl-butanoyl]amino]-2-benzyl-4-fluoro-6-methyl-hept-3-enoyl]pyrrolidine-2-carbonyl]amino]-3-(1~{H}-indol-3-yl)propanoate
SMILES	c1ccc(cc1)CC(C=C(C(C(C)C)NC(=O)C(C(C)(C)C)[NH3+])F)C(=O)N2CCCC2C(=O)NC(C(=O)[O-])Cc3c[nH]c4c3cccc4
Canonical_SMILES	OC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)/C=C(/[C@H](C(C)C)NC(=O)[C@H](C(C)(C)C)[NH3+])F
InChI	1/C37H48FN5O5/c1-22(2)31(42-34(45)32(39)37(3,4)5)27(38)19-24(18-23-12-7-6-8-13-23)35(46)43-17-11-16-30(43)33(44)41-29(36(47)48)20-25-21-40-28-15-10-9-14-26(25)28/h6-10,12-15,19,21-22,24,29-32,40H,11,16-18,20,39H2,1-5H3,(H,41,44)(H,42,45)(H,47,48)/f/h39,41-42H
InChI_3D	1S/C37H48FN5O5/c1-22(2)31(42-34(45)32(39)37(3,4)5)27(38)19-24(18-23-12-7-6-8-13-23)35(46)43-17-11-16-30(43)33(44)41-29(36(47)48)20-25-21-40-28-15-10-9-14-26(25)28/h6-10,12-15,19,21-22,24,29-32,40H,11,16-18,20,39H2,1-5H3,(H,41,44)(H,42,45)(H,47,48)/p+1/b27-19-/t24-,29+,30+,31+,32-/m1/s1
AuxInfo	1/1/N:25,26,27,28,29,1,3,4,2,5,21,7,8,6,9,22,23,30,15,31,10,36,12,32,13,11,16,14,35,24,33,34,17,19,18,20,37,48,40,38,41,42,39,43,45,44,46,47/E:(1,2)(3,4,5)(7,8)(12,13)(47,48)/F:m/E:m/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOOO-FHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;d10s11;d9s11;;w15;;;;;;s21;s21;s17s22;;;;;;s12;s13;s15s18s30;s16;s19;s20s31;s25s26s33;s27s28s29s34;s10s14;s18s23s24;s34;s17s35;s19s33;d17;d18;d19;d20;s20;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s36;s38;s40;s40;s41;s42;s40;/rC:7.6062,1.2844,0;;7.9204,.335,0;6.6281,1.4927,0;0,1.0058,0;.868,-.4978,0;7.2497,-.4137,0;5.9574,.744,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;6.2648,-.213,0;2.6938,-.3125,0;1.736,1.0058,0;5.1747,-2.9286,0;6.125,-2.6171,0;5.2377,-3.2881,0;3.7626,-3.0062,0;7.4093,-4.9303,0;2.5924,-3.2369,0;4.0761,-5.5783,0;5.0283,-5.2679,0;3.4897,-4.7684,0;5.0297,-4.2663,0;8.2819,-3.2068,0;8.2043,-1.7947,0;9.6438,-6.932,0;9.5662,-5.5199,0;8.2317,-7.0096,0;5.0971,-1.5165,0;3.2345,-1.9769,0;4.4299,-2.2613,0;6.8698,-3.2844,0;8.1541,-5.5975,0;3.5435,-2.9279,0;7.5371,-2.5395,0;8.8989,-6.2648,0;2.6938,1.3169,0;4.0741,-3.9564,0;7.4869,-6.3424,0;4.4945,-2.619,0;7.6147,-3.9516,0;6.1887,-2.9792,0;2.784,-2.8008,0;6.459,-5.2417,0;2.3844,-4.2151,0;1.8493,-2.5678,0;6.3304,-1.6385,0;7.9398,1.6568,0;-.4327,-.2506,0;8.4099,.233,0;6.4731,1.9681,0;-.4337,1.2545,0;.8677,-.9978,0;7.4068,-.8884,0;5.4684,.8481,0;.868,2.0138,0;3.7858,.5023,0;5.072,-3.4179,0;4.2796,-6.035,0;3.6429,-5.828,0;5.5256,-5.2159,0;5.1324,-5.7569,0;3.1182,-5.1031,0;3.1173,-4.4347,0;5.5269,-4.3189,0;7.9483,-3.5792,0;8.6155,-2.8343,0;8.6543,-3.5404,0;8.5767,-2.1283,0;7.8319,-1.4611,0;8.5379,-1.4223,0;9.3102,-7.3044,0;9.9774,-6.5596,0;10.0162,-7.2656,0;9.9386,-5.8535,0;9.1938,-5.1863,0;9.8998,-5.1475,0;7.8593,-6.676,0;8.6041,-7.3432,0;7.8981,-7.382,0;5.4695,-1.8501,0;4.7247,-1.1829,0;2.759,-2.1314,0;3.71,-1.8224,0;4.0575,-1.9277,0;6.5362,-3.6568,0;8.4877,-5.2251,0;3.698,-3.4035,0;7.1647,-2.2059,0;2.8483,1.7924,0;7.1144,-6.0087,0;7.8593,-6.676,0;4.5985,-2.1299,0;8.0898,-3.7959,0;7.1532,-6.7148,0;
Duplicates	CHEMBL5191808_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191808_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191808_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191808_p7_t0.sdf