CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199097_s0_p0 (2542044)

Formula C₃₀H₄₃FN₈O₄

MW 598.72

InChIKey FTKQNSREVFDFLI-AZYXQIRDNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 43

Number_Rings 2

Number_Bonds 87

Rotat_Bonds 22

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 12

HB_Donor 7

HB_Acceptor 4

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 0.61

logP 4.0956

PSA 218.31

MR 161.292

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.59614

PM7_Total_Energy_ev -7403.21291

PM7_Electronic_Energy_ev -79499.19015

PM7_Dipole_Debye 7.57705

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.965

PM7_LUMO_Energy_ev -0.245

PM7_COSMO_Area_square_ang 566.62

PM7_COSMO_Volue_cubic_ang 773.81

PM7_Electron_Affinity_ev 0.245

PM7_Ionization_Energy_ev 8.965

PM7_Energy_Gap_ev 8.72

PM7_Global_Hardness_ev 4.36

PM7_Global_Softness_ev 0.22935779816513763

PM7_Chemical_Potential_ev -4.605

PM7_Electronigativity_ev 4.605

PM7_Back_Donation_Energy_ev -1.09

PM7_Electrophilicity_ev 2.4318836009174314

OPENEYE_Name (2~{R})-2-[[(2~{R})-2-[[(2~{R})-2-amino-3-(3-fluorophenyl)propanoyl]amino]-3-phenyl-propanoyl]amino]-~{N}-[(1~{R})-1-carbamoyl-4-guanidino-butyl]hexanamide

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)NC(C(=O)N)CCCNC(=N)N)CCCC)NC(=O)C(Cc2cccc(c2)F)N

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

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)/f/h34,36-39H,33,35H2

InChI_3D 1S/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)/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:(5,6)(9,10)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;;;;;;s10;s11;s18;s21;;s22;s23;s23;s13s25;s14s19;s15s20;s16s24;w17;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;/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;-5.366,-.3556,0;-2,3.0104,0;-.134,4.5104,0;-3.5,1.1444,0;-5.232,-4.8556,0;-6.5,3.1444,0;0,3.0104,0;-.134,6.5104,0;-5.5,3.1444,0;-4.5,3.1444,0;-4.366,-2.3556,0;-3.5,3.1444,0;-4.366,-1.3556,0;-4.366,-3.3556,0;-4.366,-.3556,0;-1,3.0104,0;-.134,5.5104,0;-3.5,2.1444,0;-6.0981,-4.3556,0;-5.866,.5104,0;-5.232,-5.8556,0;.866,5.5104,0;-4.366,.6444,0;-1,4.0104,0;-2.5,2.1444,0;-4.366,-4.3556,0;-5.866,-1.2217,0;-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;-6.5,3.6444,0;-6.5,2.6444,0;-7,3.1444,0;0,3.5104,0;.5,3.0104,0;.366,6.5104,0;-.634,6.5104,0;-5.5,2.6444,0;-5.5,3.6444,0;-4.5,2.6444,0;-4.5,3.6444,0;-4.866,-2.3556,0;-3.866,-2.3556,0;-3,3.1444,0;-3.5,3.6444,0;-3.866,-1.3556,0;-4.866,-1.3556,0;-4.866,-3.3556,0;-3.866,-3.3556,0;-3.866,-.3556,0;-1,2.5104,0;-.634,5.5104,0;-4,2.1444,0;-6.0981,-3.8556,0;-5.616,.9434,0;-6.366,.5104,0;-5.6651,-6.1056,0;-4.799,-6.1056,0;1.116,5.9434,0;1.116,5.0774,0;-4.799,.8944,0;-1.433,4.2604,0;-2.25,1.7114,0;-3.933,-4.6056,0;

Duplicates CHEMBL5199097_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199097_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199097_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199097_s0_p0.sdf

Formula	C₃₀H₄₃FN₈O₄
MW	598.72
InChIKey	FTKQNSREVFDFLI-AZYXQIRDNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	43
Number_Rings	2
Number_Bonds	87
Rotat_Bonds	22
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	12
HB_Donor	7
HB_Acceptor	4
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	0.61
logP	4.0956
PSA	218.31
MR	161.292
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.59614
PM7_Total_Energy_ev	-7403.21291
PM7_Electronic_Energy_ev	-79499.19015
PM7_Dipole_Debye	7.57705
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.965
PM7_LUMO_Energy_ev	-0.245
PM7_COSMO_Area_square_ang	566.62
PM7_COSMO_Volue_cubic_ang	773.81
PM7_Electron_Affinity_ev	0.245
PM7_Ionization_Energy_ev	8.965
PM7_Energy_Gap_ev	8.72
PM7_Global_Hardness_ev	4.36
PM7_Global_Softness_ev	0.22935779816513763
PM7_Chemical_Potential_ev	-4.605
PM7_Electronigativity_ev	4.605
PM7_Back_Donation_Energy_ev	-1.09
PM7_Electrophilicity_ev	2.4318836009174314
OPENEYE_Name	(2~{R})-2-[[(2~{R})-2-[[(2~{R})-2-amino-3-(3-fluorophenyl)propanoyl]amino]-3-phenyl-propanoyl]amino]-~{N}-[(1~{R})-1-carbamoyl-4-guanidino-butyl]hexanamide
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)NC(C(=O)N)CCCNC(=N)N)CCCC)NC(=O)C(Cc2cccc(c2)F)N
Canonical_SMILES	CCCC[C@H](C(=O)N[C@@H](C(=O)N)CCCNC(=N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cccc(c1)F)N
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)/f/h34,36-39H,33,35H2
InChI_3D	1S/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)/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:(5,6)(9,10)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;;;;;;s10;s11;s18;s21;;s22;s23;s23;s13s25;s14s19;s15s20;s16s24;w17;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;/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;-5.366,-.3556,0;-2,3.0104,0;-.134,4.5104,0;-3.5,1.1444,0;-5.232,-4.8556,0;-6.5,3.1444,0;0,3.0104,0;-.134,6.5104,0;-5.5,3.1444,0;-4.5,3.1444,0;-4.366,-2.3556,0;-3.5,3.1444,0;-4.366,-1.3556,0;-4.366,-3.3556,0;-4.366,-.3556,0;-1,3.0104,0;-.134,5.5104,0;-3.5,2.1444,0;-6.0981,-4.3556,0;-5.866,.5104,0;-5.232,-5.8556,0;.866,5.5104,0;-4.366,.6444,0;-1,4.0104,0;-2.5,2.1444,0;-4.366,-4.3556,0;-5.866,-1.2217,0;-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;-6.5,3.6444,0;-6.5,2.6444,0;-7,3.1444,0;0,3.5104,0;.5,3.0104,0;.366,6.5104,0;-.634,6.5104,0;-5.5,2.6444,0;-5.5,3.6444,0;-4.5,2.6444,0;-4.5,3.6444,0;-4.866,-2.3556,0;-3.866,-2.3556,0;-3,3.1444,0;-3.5,3.6444,0;-3.866,-1.3556,0;-4.866,-1.3556,0;-4.866,-3.3556,0;-3.866,-3.3556,0;-3.866,-.3556,0;-1,2.5104,0;-.634,5.5104,0;-4,2.1444,0;-6.0981,-3.8556,0;-5.616,.9434,0;-6.366,.5104,0;-5.6651,-6.1056,0;-4.799,-6.1056,0;1.116,5.9434,0;1.116,5.0774,0;-4.799,.8944,0;-1.433,4.2604,0;-2.25,1.7114,0;-3.933,-4.6056,0;
Duplicates	CHEMBL5199097_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199097_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199097_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199097_s0_p0.sdf