CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192115_p7 (2534481)

Formula C₂₉H₃₉FN₅O₅

MW 556.66

InChIKey JRQWLWZTKLOPSQ-WDWDRTQNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 79

Number_Heavy_Atoms 40

Number_Rings 2

Number_Bonds 80

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 10

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 1.22

logP 2.5216

PSA 178.26

MR 150.285

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.32911

PM7_Total_Energy_ev -6957.36623

PM7_Electronic_Energy_ev -73544.39235

PM7_Dipole_Debye 5.86863

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.605

PM7_LUMO_Energy_ev -3.307

PM7_COSMO_Area_square_ang 517.1

PM7_COSMO_Volue_cubic_ang 701.45

PM7_Electron_Affinity_ev 3.307

PM7_Ionization_Energy_ev 11.605

PM7_Energy_Gap_ev 8.298

PM7_Global_Hardness_ev 4.149

PM7_Global_Softness_ev 0.24102193299590263

PM7_Chemical_Potential_ev -7.456

PM7_Electronigativity_ev 7.456

PM7_Back_Donation_Energy_ev -1.03725

PM7_Electrophilicity_ev 6.699437936852253

OPENEYE_Name [(~{Z},1~{S})-5-[[2-[[(1~{S})-1-benzyl-2-[[(1~{S})-1-carbamoyl-3-methyl-butyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-2-fluoro-1-[(4-hydroxyphenyl)methyl]-5-oxo-pent-2-enyl]ammonium

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)N)CC(C)C)NC(=O)CNC(=O)CC=C(C(Cc2ccc(cc2)O)[NH3+])F

Canonical_SMILES O=C(C/C=C(/[C@H](Cc1ccc(cc1)O)[NH3+])F)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N)CC(C)C)Cc1ccccc1

InChI 1/C29H38FN5O5/c1-18(2)14-24(28(32)39)35-29(40)25(16-19-6-4-3-5-7-19)34-27(38)17-33-26(37)13-12-22(30)23(31)15-20-8-10-21(36)11-9-20/h3-12,18,23-25,36H,13-17,31H2,1-2H3,(H2,32,39)(H,33,37)(H,34,38)(H,35,40)/p+1/fC29H39FN5O5/h31,33-35H,32H2/q+1

InChI_3D 1S/C29H38FN5O5/c1-18(2)14-24(28(32)39)35-29(40)25(16-19-6-4-3-5-7-19)34-27(38)17-33-26(37)13-12-22(30)23(31)15-20-8-10-21(36)11-9-20/h3-12,18,23-25,36H,13-17,31H2,1-2H3,(H2,32,39)(H,33,37)(H,34,38)(H,35,40)/p+1/b22-12-/t23-,24-,25-/m0/s1

AuxInfo 1/1/N:19,20,1,2,3,4,5,6,7,8,9,13,23,25,21,22,24,29,10,11,12,14,26,27,28,15,16,17,18,40,31,30,32,33,34,39,35,36,37,38/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;w13;;;;;;;s11;s10;s13s15;s16;;s14s21;s17s25;s18s22;s19s20s25;s17;s26;s15s24;s16s28;s18s27;d15;d16;d17;d18;s12;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s30;s31;s31;s32;s33;s34;s39;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-6.6325,9.106,0;-8.3675,9.106,0;-6.6325,10.1112,0;-8.3675,10.1112,0;0,2.0104,0;-7.5,8.6085,0;-7.5,10.6189,0;-6,5.7425,0;-6.5,6.6085,0;-4,5.7425,0;-1.5,4.8764,0;3.5,4.8764,0;1,4.0104,0;1.5,6.8764,0;2.5,7.8764,0;-7.5,7.6085,0;0,3.0104,0;-5,5.7425,0;-2.5,4.8764,0;2.5,5.8764,0;-7.5,6.6085,0;2.5,4.8764,0;0,4.0104,0;2.5,6.8764,0;4,4.0104,0;-7.5,5.6085,0;-3.5,4.8764,0;-1,4.0104,0;1.5,4.8764,0;-3.5,6.6085,0;-1,5.7425,0;4,5.7425,0;1.5,3.1444,0;-7.5,11.6189,0;-6,7.4745,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.1999,8.8553,0;-8.8002,8.8553,0;-6.1988,10.3599,0;-8.8012,10.3599,0;-6.25,5.3094,0;1.5,6.3764,0;1.5,7.3764,0;1,6.8764,0;2,7.8764,0;3,7.8764,0;2.5,8.3764,0;-8,7.6085,0;-7,7.6085,0;.5,3.0104,0;-.5,3.0104,0;-5,5.2425,0;-5,6.2425,0;-2.5,5.3764,0;-2.5,4.3764,0;2,5.8764,0;3,5.8764,0;-8,6.6085,0;2.5,4.3764,0;0,4.5104,0;3,6.8764,0;3.75,3.5774,0;4.5,4.0104,0;-8,5.6085,0;-7,5.6085,0;-3.75,4.4434,0;-1.25,3.5774,0;1.25,5.3094,0;-7.067,11.8689,0;-7.5,5.1085,0;

Duplicates CHEMBL5192115_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192115_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192115_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192115_p7.sdf

Formula	C₂₉H₃₉FN₅O₅
MW	556.66
InChIKey	JRQWLWZTKLOPSQ-WDWDRTQNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	79
Number_Heavy_Atoms	40
Number_Rings	2
Number_Bonds	80
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	10
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	1.22
logP	2.5216
PSA	178.26
MR	150.285
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.32911
PM7_Total_Energy_ev	-6957.36623
PM7_Electronic_Energy_ev	-73544.39235
PM7_Dipole_Debye	5.86863
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.605
PM7_LUMO_Energy_ev	-3.307
PM7_COSMO_Area_square_ang	517.1
PM7_COSMO_Volue_cubic_ang	701.45
PM7_Electron_Affinity_ev	3.307
PM7_Ionization_Energy_ev	11.605
PM7_Energy_Gap_ev	8.298
PM7_Global_Hardness_ev	4.149
PM7_Global_Softness_ev	0.24102193299590263
PM7_Chemical_Potential_ev	-7.456
PM7_Electronigativity_ev	7.456
PM7_Back_Donation_Energy_ev	-1.03725
PM7_Electrophilicity_ev	6.699437936852253
OPENEYE_Name	[(~{Z},1~{S})-5-[[2-[[(1~{S})-1-benzyl-2-[[(1~{S})-1-carbamoyl-3-methyl-butyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-2-fluoro-1-[(4-hydroxyphenyl)methyl]-5-oxo-pent-2-enyl]ammonium
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)N)CC(C)C)NC(=O)CNC(=O)CC=C(C(Cc2ccc(cc2)O)[NH3+])F
Canonical_SMILES	O=C(C/C=C(/[C@H](Cc1ccc(cc1)O)[NH3+])F)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N)CC(C)C)Cc1ccccc1
InChI	1/C29H38FN5O5/c1-18(2)14-24(28(32)39)35-29(40)25(16-19-6-4-3-5-7-19)34-27(38)17-33-26(37)13-12-22(30)23(31)15-20-8-10-21(36)11-9-20/h3-12,18,23-25,36H,13-17,31H2,1-2H3,(H2,32,39)(H,33,37)(H,34,38)(H,35,40)/p+1/fC29H39FN5O5/h31,33-35H,32H2/q+1
InChI_3D	1S/C29H38FN5O5/c1-18(2)14-24(28(32)39)35-29(40)25(16-19-6-4-3-5-7-19)34-27(38)17-33-26(37)13-12-22(30)23(31)15-20-8-10-21(36)11-9-20/h3-12,18,23-25,36H,13-17,31H2,1-2H3,(H2,32,39)(H,33,37)(H,34,38)(H,35,40)/p+1/b22-12-/t23-,24-,25-/m0/s1
AuxInfo	1/1/N:19,20,1,2,3,4,5,6,7,8,9,13,23,25,21,22,24,29,10,11,12,14,26,27,28,15,16,17,18,40,31,30,32,33,34,39,35,36,37,38/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;w13;;;;;;;s11;s10;s13s15;s16;;s14s21;s17s25;s18s22;s19s20s25;s17;s26;s15s24;s16s28;s18s27;d15;d16;d17;d18;s12;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s30;s31;s31;s32;s33;s34;s39;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-6.6325,9.106,0;-8.3675,9.106,0;-6.6325,10.1112,0;-8.3675,10.1112,0;0,2.0104,0;-7.5,8.6085,0;-7.5,10.6189,0;-6,5.7425,0;-6.5,6.6085,0;-4,5.7425,0;-1.5,4.8764,0;3.5,4.8764,0;1,4.0104,0;1.5,6.8764,0;2.5,7.8764,0;-7.5,7.6085,0;0,3.0104,0;-5,5.7425,0;-2.5,4.8764,0;2.5,5.8764,0;-7.5,6.6085,0;2.5,4.8764,0;0,4.0104,0;2.5,6.8764,0;4,4.0104,0;-7.5,5.6085,0;-3.5,4.8764,0;-1,4.0104,0;1.5,4.8764,0;-3.5,6.6085,0;-1,5.7425,0;4,5.7425,0;1.5,3.1444,0;-7.5,11.6189,0;-6,7.4745,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.1999,8.8553,0;-8.8002,8.8553,0;-6.1988,10.3599,0;-8.8012,10.3599,0;-6.25,5.3094,0;1.5,6.3764,0;1.5,7.3764,0;1,6.8764,0;2,7.8764,0;3,7.8764,0;2.5,8.3764,0;-8,7.6085,0;-7,7.6085,0;.5,3.0104,0;-.5,3.0104,0;-5,5.2425,0;-5,6.2425,0;-2.5,5.3764,0;-2.5,4.3764,0;2,5.8764,0;3,5.8764,0;-8,6.6085,0;2.5,4.3764,0;0,4.5104,0;3,6.8764,0;3.75,3.5774,0;4.5,4.0104,0;-8,5.6085,0;-7,5.6085,0;-3.75,4.4434,0;-1.25,3.5774,0;1.25,5.3094,0;-7.067,11.8689,0;-7.5,5.1085,0;
Duplicates	CHEMBL5192115_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192115_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192115_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192115_p7.sdf