CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190857_s0_p7 (2533119)

Formula C₃₀H₄₅FN₈O₄

MW 600.74

InChIKey IHDMTSAPOVVYRA-FONXPZNFNA-P

Entry_Date 2023-09-01

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 112.56355

PM7_Total_Energy_ev -7416.94371

PM7_Electronic_Energy_ev -79754.5026

PM7_Dipole_Debye 21.64966

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.087

PM7_LUMO_Energy_ev -5.409

PM7_COSMO_Area_square_ang 582.67

PM7_COSMO_Volue_cubic_ang 756.8

PM7_Electron_Affinity_ev 5.409

PM7_Ionization_Energy_ev 13.087

PM7_Energy_Gap_ev 7.678

PM7_Global_Hardness_ev 3.839

PM7_Global_Softness_ev 0.26048450117218025

PM7_Chemical_Potential_ev -9.248

PM7_Electronigativity_ev 9.248

PM7_Back_Donation_Energy_ev -0.95975

PM7_Electrophilicity_ev 11.139034123469653

OPENEYE_Name [amino-[[(4~{R})-5-amino-4-[[(2~{R})-2-[[(2~{R})-2-[[(2~{R})-2-azaniumyl-3-(4-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(Cc2ccc(cc2)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](Cc1ccc(cc1)F)[NH3+]

InChI 1/C30H43FN8O4/c1-2-3-10-24(28(42)37-23(26(33)40)11-7-16-36-30(34)35)38-29(43)25(18-19-8-5-4-6-9-19)39-27(41)22(32)17-20-12-14-21(31)15-13-20/h4-6,8-9,12-15,22-25H,2-3,7,10-11,16-18,32H2,1H3,(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/c1-2-3-10-24(28(42)37-23(26(33)40)11-7-16-36-30(34)35)38-29(43)25(18-19-8-5-4-6-9-19)39-27(41)22(32)17-20-12-14-21(31)15-13-20/h4-6,8-9,12-15,22-25,36H,2-3,7,10-11,16-18,32,34-35H2,1H3,(H2,33,40)(H,37,42)(H,38,43)(H,39,41)/p+1/t22-,23-,24-,25-/m1/s1

AuxInfo 1/1/N:18,21,22,1,2,3,23,4,5,24,25,6,7,8,9,26,20,19,10,11,12,28,27,30,29,13,14,16,15,17,43,34,32,31,33,38,35,37,36,39,40,42,41/E:(5,6)(8,9)(12,13)(14,15)(34,35)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNN+NNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;;s10;s11;s18;s21;;s22;s23;s23;s13s25;s14s20;s15s19;s16s24;d17;s13;s17;s28;s16s27;s14s29;s15s30;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;-.8675,1.5027,0;.8675,1.5027,0;5.9975,3.0119,0;5.9975,1.2769,0;7.0027,3.0119,0;7.0027,1.2769,0;0,2.0104,0;5.5,2.1444,0;7.5104,2.1444,0;1,9.0104,0;2.5,2.1444,0;1,4.0104,0;1.866,6.5104,0;-3.5,7.1444,0;5.866,5.5104,0;0,3.0104,0;4.5,2.1444,0;4.866,5.5104,0;3.866,5.5104,0;-1,8.0104,0;2.866,5.5104,0;0,8.0104,0;-2,8.0104,0;1,8.0104,0;3.5,2.1444,0;1,3.0104,0;1.866,5.5104,0;-3,6.2783,0;1.866,9.5104,0;-4.5,7.1444,0;3.5,1.1444,0;1,7.0104,0;2,3.0104,0;1.866,4.5104,0;-3,8.0104,0;.134,9.5104,0;2,1.2783,0;.134,4.5104,0;2.732,7.0104,0;8.5104,2.1444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.7469,3.4445,0;5.7469,.8442,0;7.2514,3.4456,0;7.2514,.8431,0;5.866,5.0104,0;5.866,6.0104,0;6.366,5.5104,0;0,3.5104,0;-.5,3.0104,0;4.5,1.6444,0;4.5,2.6444,0;4.866,6.0104,0;4.866,5.0104,0;3.866,5.0104,0;3.866,6.0104,0;-1,7.5104,0;-1,8.5104,0;2.866,6.0104,0;2.866,5.0104,0;0,8.5104,0;0,7.5104,0;-2,7.5104,0;-2,8.5104,0;1.5,8.0104,0;3.5,2.6444,0;1,2.5104,0;1.366,5.5104,0;-2.5,6.2783,0;2.299,9.2604,0;1.866,10.0104,0;-4.75,6.7114,0;-4.75,7.5774,0;4,1.1444,0;3,1.1444,0;.567,6.7604,0;2.25,3.4434,0;2.299,4.2604,0;-3.25,8.4434,0;-3.25,5.8453,0;3.5,.6444,0;

Duplicates CHEMBL5190857_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190857_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190857_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190857_s0_p7.sdf

Formula	C₃₀H₄₅FN₈O₄
MW	600.74
InChIKey	IHDMTSAPOVVYRA-FONXPZNFNA-P
Entry_Date	2023-09-01
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	112.56355
PM7_Total_Energy_ev	-7416.94371
PM7_Electronic_Energy_ev	-79754.5026
PM7_Dipole_Debye	21.64966
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.087
PM7_LUMO_Energy_ev	-5.409
PM7_COSMO_Area_square_ang	582.67
PM7_COSMO_Volue_cubic_ang	756.8
PM7_Electron_Affinity_ev	5.409
PM7_Ionization_Energy_ev	13.087
PM7_Energy_Gap_ev	7.678
PM7_Global_Hardness_ev	3.839
PM7_Global_Softness_ev	0.26048450117218025
PM7_Chemical_Potential_ev	-9.248
PM7_Electronigativity_ev	9.248
PM7_Back_Donation_Energy_ev	-0.95975
PM7_Electrophilicity_ev	11.139034123469653
OPENEYE_Name	[amino-[[(4~{R})-5-amino-4-[[(2~{R})-2-[[(2~{R})-2-[[(2~{R})-2-azaniumyl-3-(4-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(Cc2ccc(cc2)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](Cc1ccc(cc1)F)[NH3+]
InChI	1/C30H43FN8O4/c1-2-3-10-24(28(42)37-23(26(33)40)11-7-16-36-30(34)35)38-29(43)25(18-19-8-5-4-6-9-19)39-27(41)22(32)17-20-12-14-21(31)15-13-20/h4-6,8-9,12-15,22-25H,2-3,7,10-11,16-18,32H2,1H3,(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/c1-2-3-10-24(28(42)37-23(26(33)40)11-7-16-36-30(34)35)38-29(43)25(18-19-8-5-4-6-9-19)39-27(41)22(32)17-20-12-14-21(31)15-13-20/h4-6,8-9,12-15,22-25,36H,2-3,7,10-11,16-18,32,34-35H2,1H3,(H2,33,40)(H,37,42)(H,38,43)(H,39,41)/p+1/t22-,23-,24-,25-/m1/s1
AuxInfo	1/1/N:18,21,22,1,2,3,23,4,5,24,25,6,7,8,9,26,20,19,10,11,12,28,27,30,29,13,14,16,15,17,43,34,32,31,33,38,35,37,36,39,40,42,41/E:(5,6)(8,9)(12,13)(14,15)(34,35)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNN+NNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;;s10;s11;s18;s21;;s22;s23;s23;s13s25;s14s20;s15s19;s16s24;d17;s13;s17;s28;s16s27;s14s29;s15s30;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;-.8675,1.5027,0;.8675,1.5027,0;5.9975,3.0119,0;5.9975,1.2769,0;7.0027,3.0119,0;7.0027,1.2769,0;0,2.0104,0;5.5,2.1444,0;7.5104,2.1444,0;1,9.0104,0;2.5,2.1444,0;1,4.0104,0;1.866,6.5104,0;-3.5,7.1444,0;5.866,5.5104,0;0,3.0104,0;4.5,2.1444,0;4.866,5.5104,0;3.866,5.5104,0;-1,8.0104,0;2.866,5.5104,0;0,8.0104,0;-2,8.0104,0;1,8.0104,0;3.5,2.1444,0;1,3.0104,0;1.866,5.5104,0;-3,6.2783,0;1.866,9.5104,0;-4.5,7.1444,0;3.5,1.1444,0;1,7.0104,0;2,3.0104,0;1.866,4.5104,0;-3,8.0104,0;.134,9.5104,0;2,1.2783,0;.134,4.5104,0;2.732,7.0104,0;8.5104,2.1444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.7469,3.4445,0;5.7469,.8442,0;7.2514,3.4456,0;7.2514,.8431,0;5.866,5.0104,0;5.866,6.0104,0;6.366,5.5104,0;0,3.5104,0;-.5,3.0104,0;4.5,1.6444,0;4.5,2.6444,0;4.866,6.0104,0;4.866,5.0104,0;3.866,5.0104,0;3.866,6.0104,0;-1,7.5104,0;-1,8.5104,0;2.866,6.0104,0;2.866,5.0104,0;0,8.5104,0;0,7.5104,0;-2,7.5104,0;-2,8.5104,0;1.5,8.0104,0;3.5,2.6444,0;1,2.5104,0;1.366,5.5104,0;-2.5,6.2783,0;2.299,9.2604,0;1.866,10.0104,0;-4.75,6.7114,0;-4.75,7.5774,0;4,1.1444,0;3,1.1444,0;.567,6.7604,0;2.25,3.4434,0;2.299,4.2604,0;-3.25,8.4434,0;-3.25,5.8453,0;3.5,.6444,0;
Duplicates	CHEMBL5190857_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190857_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190857_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190857_s0_p7.sdf