CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199097_s0_p7 (2542045)

Formula C₃₀H₄₅FN₈O₄

MW 600.74

InChIKey FTKQNSREVFDFLI-FONXPZNFNA-P

Entry_Date 2023-10-01

Net_Charge 2

Number_Atoms 88

Number_Heavy_Atoms 43

Number_Rings 2

Number_Bonds 89

Rotat_Bonds 22

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 12

HB_Donor 7

HB_Acceptor 4

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 0.61

logP 2.8927

PSA 222.1

MR 163.512

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 115.75249

PM7_Total_Energy_ev -7416.85473

PM7_Electronic_Energy_ev -80312.51835

PM7_Dipole_Debye 23.09145

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.233

PM7_LUMO_Energy_ev -5.407

PM7_COSMO_Area_square_ang 589.64

PM7_COSMO_Volue_cubic_ang 770.41

PM7_Electron_Affinity_ev 5.407

PM7_Ionization_Energy_ev 13.233

PM7_Energy_Gap_ev 7.826

PM7_Global_Hardness_ev 3.913

PM7_Global_Softness_ev 0.2555583950932788

PM7_Chemical_Potential_ev -9.32

PM7_Electronigativity_ev 9.32

PM7_Back_Donation_Energy_ev -0.97825

PM7_Electrophilicity_ev 11.09920776897521

OPENEYE_Name [amino-[[(4~{R})-5-amino-4-[[(2~{R})-2-[[(2~{R})-2-[[(2~{R})-2-azaniumyl-3-(3-fluorophenyl)propanoyl]amino]-3-phenyl-propanoyl]amino]hexanoyl]amino]-5-oxo-pentyl]amino]methylene]ammonium

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)NC(C(=O)N)CCCNC(=[NH2+])N)CCCC)NC(=O)C(Cc2cccc(c2)F)[NH3+]

Canonical_SMILES CCCC[C@H](C(=O)N[C@@H](C(=O)N)CCCNC(=[NH2])N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cccc(c1)F)[NH3+]

InChI 1/C30H43FN8O4/c1-2-3-13-24(28(42)37-23(26(33)40)14-8-15-36-30(34)35)38-29(43)25(18-19-9-5-4-6-10-19)39-27(41)22(32)17-20-11-7-12-21(31)16-20/h4-7,9-12,16,22-25H,2-3,8,13-15,17-18,32H2,1H3,(H2,33,40)(H,37,42)(H,38,43)(H,39,41)(H4,34,35,36)/p+2/fC30H45FN8O4/h32,36-39H,33-35H2/q+2

InChI_3D 1S/C30H44FN8O4/c1-2-3-13-24(28(42)37-23(26(33)40)14-8-15-36-30(34)35)38-29(43)25(18-19-9-5-4-6-10-19)39-27(41)22(32)17-20-11-7-12-21(31)16-20/h4-7,9-12,16,22-25,36H,2-3,8,13-15,17-18,32,34-35H2,1H3,(H2,33,40)(H,37,42)(H,38,43)(H,39,41)/p+1/t22-,23-,24-,25-/m1/s1

AuxInfo 1/1/N:18,21,22,1,2,3,4,23,5,6,7,8,24,25,26,9,20,19,10,11,12,29,27,30,28,13,15,16,14,17,43,34,32,31,33,38,35,37,36,39,41,42,40/E:(5,6)(9,10)(34,35)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNN+NNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;;;;;;s10;s11;s18;s21;;s22;s23;s23;s13s25;s14s19;s15s20;s16s24;d17;s13;s17;s29;s16s27;s15s28;s14s30;s17s26;d13;d14;d15;d16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s31;s34;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.0037,9.0117,0;-.8675,1.5027,0;.8675,1.5027,0;-.9993,8.0117,0;-.1339,9.5156,0;.7358,8.0143,0;0,2.0104,0;-.134,7.5104,0;.7403,9.0194,0;-4.366,-1.3556,0;-2,3.0104,0;-.134,4.5104,0;-3.5,1.1444,0;-8.866,.5104,0;-6.5,3.1444,0;0,3.0104,0;-.134,6.5104,0;-5.5,3.1444,0;-4.5,3.1444,0;-6.366,-.3556,0;-3.5,3.1444,0;-5.366,-.3556,0;-7.366,-.3556,0;-4.366,-.3556,0;-1,3.0104,0;-.134,5.5104,0;-3.5,2.1444,0;-8.366,1.3764,0;-3.5,-1.8556,0;-9.866,.5104,0;.866,5.5104,0;-4.366,.6444,0;-1,4.0104,0;-2.5,2.1444,0;-8.366,-.3556,0;-5.2321,-1.8556,0;-2.5,3.8764,0;.7321,4.0104,0;-2.634,.6444,0;1.6056,9.5207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.4374,9.2604,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.432,7.761,0;-.1361,10.0156,0;1.1685,7.7636,0;-6.5,2.6444,0;-6.5,3.6444,0;-7,3.1444,0;0,3.5104,0;.5,3.0104,0;-.634,6.5104,0;.366,6.5104,0;-5.5,3.6444,0;-5.5,2.6444,0;-4.5,2.6444,0;-4.5,3.6444,0;-6.366,.1444,0;-6.366,-.8556,0;-3,3.1444,0;-3.5,3.6444,0;-5.366,-.8556,0;-5.366,.1444,0;-7.366,.1444,0;-7.366,-.8556,0;-3.866,-.3556,0;-1,2.5104,0;-.634,5.5104,0;-4,2.1444,0;-8.616,1.8094,0;-3.067,-1.6056,0;-3.5,-2.3556,0;-10.116,.9434,0;-10.116,.0774,0;.866,6.0104,0;.866,5.0104,0;-4.799,.8944,0;-1.433,4.2604,0;-2.25,1.7114,0;-8.616,-.7886,0;-7.866,1.3764,0;1.366,5.5104,0;

Duplicates CHEMBL5199097_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199097_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199097_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199097_s0_p7.sdf

Formula	C₃₀H₄₅FN₈O₄
MW	600.74
InChIKey	FTKQNSREVFDFLI-FONXPZNFNA-P
Entry_Date	2023-10-01
Net_Charge	2
Number_Atoms	88
Number_Heavy_Atoms	43
Number_Rings	2
Number_Bonds	89
Rotat_Bonds	22
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	12
HB_Donor	7
HB_Acceptor	4
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	0.61
logP	2.8927
PSA	222.1
MR	163.512
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	115.75249
PM7_Total_Energy_ev	-7416.85473
PM7_Electronic_Energy_ev	-80312.51835
PM7_Dipole_Debye	23.09145
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.233
PM7_LUMO_Energy_ev	-5.407
PM7_COSMO_Area_square_ang	589.64
PM7_COSMO_Volue_cubic_ang	770.41
PM7_Electron_Affinity_ev	5.407
PM7_Ionization_Energy_ev	13.233
PM7_Energy_Gap_ev	7.826
PM7_Global_Hardness_ev	3.913
PM7_Global_Softness_ev	0.2555583950932788
PM7_Chemical_Potential_ev	-9.32
PM7_Electronigativity_ev	9.32
PM7_Back_Donation_Energy_ev	-0.97825
PM7_Electrophilicity_ev	11.09920776897521
OPENEYE_Name	[amino-[[(4~{R})-5-amino-4-[[(2~{R})-2-[[(2~{R})-2-[[(2~{R})-2-azaniumyl-3-(3-fluorophenyl)propanoyl]amino]-3-phenyl-propanoyl]amino]hexanoyl]amino]-5-oxo-pentyl]amino]methylene]ammonium
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)NC(C(=O)N)CCCNC(=[NH2+])N)CCCC)NC(=O)C(Cc2cccc(c2)F)[NH3+]
Canonical_SMILES	CCCC[C@H](C(=O)N[C@@H](C(=O)N)CCCNC(=[NH2])N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cccc(c1)F)[NH3+]
InChI	1/C30H43FN8O4/c1-2-3-13-24(28(42)37-23(26(33)40)14-8-15-36-30(34)35)38-29(43)25(18-19-9-5-4-6-10-19)39-27(41)22(32)17-20-11-7-12-21(31)16-20/h4-7,9-12,16,22-25H,2-3,8,13-15,17-18,32H2,1H3,(H2,33,40)(H,37,42)(H,38,43)(H,39,41)(H4,34,35,36)/p+2/fC30H45FN8O4/h32,36-39H,33-35H2/q+2
InChI_3D	1S/C30H44FN8O4/c1-2-3-13-24(28(42)37-23(26(33)40)14-8-15-36-30(34)35)38-29(43)25(18-19-9-5-4-6-10-19)39-27(41)22(32)17-20-11-7-12-21(31)16-20/h4-7,9-12,16,22-25,36H,2-3,8,13-15,17-18,32,34-35H2,1H3,(H2,33,40)(H,37,42)(H,38,43)(H,39,41)/p+1/t22-,23-,24-,25-/m1/s1
AuxInfo	1/1/N:18,21,22,1,2,3,4,23,5,6,7,8,24,25,26,9,20,19,10,11,12,29,27,30,28,13,15,16,14,17,43,34,32,31,33,38,35,37,36,39,41,42,40/E:(5,6)(9,10)(34,35)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNN+NNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;;;;;;s10;s11;s18;s21;;s22;s23;s23;s13s25;s14s19;s15s20;s16s24;d17;s13;s17;s29;s16s27;s15s28;s14s30;s17s26;d13;d14;d15;d16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s31;s34;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.0037,9.0117,0;-.8675,1.5027,0;.8675,1.5027,0;-.9993,8.0117,0;-.1339,9.5156,0;.7358,8.0143,0;0,2.0104,0;-.134,7.5104,0;.7403,9.0194,0;-4.366,-1.3556,0;-2,3.0104,0;-.134,4.5104,0;-3.5,1.1444,0;-8.866,.5104,0;-6.5,3.1444,0;0,3.0104,0;-.134,6.5104,0;-5.5,3.1444,0;-4.5,3.1444,0;-6.366,-.3556,0;-3.5,3.1444,0;-5.366,-.3556,0;-7.366,-.3556,0;-4.366,-.3556,0;-1,3.0104,0;-.134,5.5104,0;-3.5,2.1444,0;-8.366,1.3764,0;-3.5,-1.8556,0;-9.866,.5104,0;.866,5.5104,0;-4.366,.6444,0;-1,4.0104,0;-2.5,2.1444,0;-8.366,-.3556,0;-5.2321,-1.8556,0;-2.5,3.8764,0;.7321,4.0104,0;-2.634,.6444,0;1.6056,9.5207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.4374,9.2604,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.432,7.761,0;-.1361,10.0156,0;1.1685,7.7636,0;-6.5,2.6444,0;-6.5,3.6444,0;-7,3.1444,0;0,3.5104,0;.5,3.0104,0;-.634,6.5104,0;.366,6.5104,0;-5.5,3.6444,0;-5.5,2.6444,0;-4.5,2.6444,0;-4.5,3.6444,0;-6.366,.1444,0;-6.366,-.8556,0;-3,3.1444,0;-3.5,3.6444,0;-5.366,-.8556,0;-5.366,.1444,0;-7.366,.1444,0;-7.366,-.8556,0;-3.866,-.3556,0;-1,2.5104,0;-.634,5.5104,0;-4,2.1444,0;-8.616,1.8094,0;-3.067,-1.6056,0;-3.5,-2.3556,0;-10.116,.9434,0;-10.116,.0774,0;.866,6.0104,0;.866,5.0104,0;-4.799,.8944,0;-1.433,4.2604,0;-2.25,1.7114,0;-8.616,-.7886,0;-7.866,1.3764,0;1.366,5.5104,0;
Duplicates	CHEMBL5199097_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199097_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199097_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199097_s0_p7.sdf