CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192115_p0 (2534480)

Formula C₂₉H₃₈FN₅O₅

MW 555.65

InChIKey JRQWLWZTKLOPSQ-SXBHJVECNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 40

Number_Rings 2

Number_Bonds 79

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 10

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 1.22

logP 3.9387

PSA 176.64

MR 149.027

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -250.17722

PM7_Total_Energy_ev -6949.74863

PM7_Electronic_Energy_ev -74614.22729

PM7_Dipole_Debye 5.50017

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.507

PM7_LUMO_Energy_ev -0.303

PM7_COSMO_Area_square_ang 486.22

PM7_COSMO_Volue_cubic_ang 697.13

PM7_Electron_Affinity_ev 0.303

PM7_Ionization_Energy_ev 9.507

PM7_Energy_Gap_ev 9.204

PM7_Global_Hardness_ev 4.602

PM7_Global_Softness_ev 0.21729682746631898

PM7_Chemical_Potential_ev -4.905

PM7_Electronigativity_ev 4.905

PM7_Back_Donation_Energy_ev -1.1505

PM7_Electrophilicity_ev 2.6139749022164276

OPENEYE_Name (~{Z},5~{S})-5-amino-~{N}-[2-[[(1~{S})-1-benzyl-2-[[(1~{S})-1-carbamoyl-3-methyl-butyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]-4-fluoro-6-(4-hydroxyphenyl)hex-3-enamide

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)N)CC(C)C)NC(=O)CNC(=O)CC=C(C(Cc2ccc(cc2)O)N)F

Canonical_SMILES O=C(C/C=C(/[C@H](Cc1ccc(cc1)O)N)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)/f/h33-35H,32H2

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)/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:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-9.9975,4.0089,0;-9.9975,5.7439,0;-11.0027,4.0089,0;-11.0027,5.7439,0;0,2.0104,0;-9.5,4.8764,0;-11.5104,4.8764,0;-6,5.7425,0;-6.5,4.8764,0;-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;-8.5,4.8764,0;0,3.0104,0;-5,5.7425,0;-2.5,4.8764,0;2.5,5.8764,0;-7.5,4.8764,0;2.5,4.8764,0;0,4.0104,0;2.5,6.8764,0;4,4.0104,0;-7.5,3.8764,0;-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;-12.5104,4.8764,0;-6,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-9.7469,3.5763,0;-9.7469,6.1766,0;-11.2514,3.5752,0;-11.2514,6.1777,0;-6.25,6.1755,0;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;-8.5,5.3764,0;-8.5,4.3764,0;.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;-7.5,5.3764,0;2.5,4.3764,0;0,4.5104,0;3,6.8764,0;3.75,3.5774,0;4.5,4.0104,0;-7.067,3.6264,0;-7.933,3.6264,0;-3.75,4.4434,0;-1.25,3.5774,0;1.25,5.3094,0;-12.7604,4.4434,0;

Duplicates CHEMBL5192115_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192115_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192115_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192115_p0.sdf

Formula	C₂₉H₃₈FN₅O₅
MW	555.65
InChIKey	JRQWLWZTKLOPSQ-SXBHJVECNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	40
Number_Rings	2
Number_Bonds	79
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	10
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	1.22
logP	3.9387
PSA	176.64
MR	149.027
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-250.17722
PM7_Total_Energy_ev	-6949.74863
PM7_Electronic_Energy_ev	-74614.22729
PM7_Dipole_Debye	5.50017
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.507
PM7_LUMO_Energy_ev	-0.303
PM7_COSMO_Area_square_ang	486.22
PM7_COSMO_Volue_cubic_ang	697.13
PM7_Electron_Affinity_ev	0.303
PM7_Ionization_Energy_ev	9.507
PM7_Energy_Gap_ev	9.204
PM7_Global_Hardness_ev	4.602
PM7_Global_Softness_ev	0.21729682746631898
PM7_Chemical_Potential_ev	-4.905
PM7_Electronigativity_ev	4.905
PM7_Back_Donation_Energy_ev	-1.1505
PM7_Electrophilicity_ev	2.6139749022164276
OPENEYE_Name	(~{Z},5~{S})-5-amino-~{N}-[2-[[(1~{S})-1-benzyl-2-[[(1~{S})-1-carbamoyl-3-methyl-butyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]-4-fluoro-6-(4-hydroxyphenyl)hex-3-enamide
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)N)CC(C)C)NC(=O)CNC(=O)CC=C(C(Cc2ccc(cc2)O)N)F
Canonical_SMILES	O=C(C/C=C(/[C@H](Cc1ccc(cc1)O)N)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)/f/h33-35H,32H2
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)/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:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-9.9975,4.0089,0;-9.9975,5.7439,0;-11.0027,4.0089,0;-11.0027,5.7439,0;0,2.0104,0;-9.5,4.8764,0;-11.5104,4.8764,0;-6,5.7425,0;-6.5,4.8764,0;-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;-8.5,4.8764,0;0,3.0104,0;-5,5.7425,0;-2.5,4.8764,0;2.5,5.8764,0;-7.5,4.8764,0;2.5,4.8764,0;0,4.0104,0;2.5,6.8764,0;4,4.0104,0;-7.5,3.8764,0;-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;-12.5104,4.8764,0;-6,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-9.7469,3.5763,0;-9.7469,6.1766,0;-11.2514,3.5752,0;-11.2514,6.1777,0;-6.25,6.1755,0;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;-8.5,5.3764,0;-8.5,4.3764,0;.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;-7.5,5.3764,0;2.5,4.3764,0;0,4.5104,0;3,6.8764,0;3.75,3.5774,0;4.5,4.0104,0;-7.067,3.6264,0;-7.933,3.6264,0;-3.75,4.4434,0;-1.25,3.5774,0;1.25,5.3094,0;-12.7604,4.4434,0;
Duplicates	CHEMBL5192115_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192115_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192115_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192115_p0.sdf