CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192735_s0_p0 (2535158)

Formula C₃₀H₄₃FN₈O₄

MW 598.72

InChIKey RKAOARSPWSCJAH-AZYXQIRDNA-N

Entry_Date 2023-09-01

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 -178.94413

PM7_Total_Energy_ev -7402.9372

PM7_Electronic_Energy_ev -80075.40335

PM7_Dipole_Debye 8.57854

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.762

PM7_LUMO_Energy_ev -0.196

PM7_COSMO_Area_square_ang 560.29

PM7_COSMO_Volue_cubic_ang 768.47

PM7_Electron_Affinity_ev 0.196

PM7_Ionization_Energy_ev 8.762

PM7_Energy_Gap_ev 8.566

PM7_Global_Hardness_ev 4.283

PM7_Global_Softness_ev 0.23348120476301656

PM7_Chemical_Potential_ev -4.479

PM7_Electronigativity_ev 4.479

PM7_Back_Donation_Energy_ev -1.07075

PM7_Electrophilicity_ev 2.341984706981088

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

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

Canonical_SMILES CCCC[C@H](C(=O)N[C@@H](C(=O)N)CCCNC(=N)N)NC(=O)[C@@H](Cc1ccc(cc1)F)NC(=O)[C@@H](Cc1ccccc1)N

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(18-20-12-14-21(31)15-13-20)39-27(41)22(32)17-19-8-5-4-6-9-19/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)/f/h34,36-39H,33,35H2

InChI_3D 1S/C30H43FN8O4/c1-2-3-10-24(28(42)37-23(26(33)40)11-7-16-36-30(34)35)38-29(43)25(18-20-12-14-21(31)15-13-20)39-27(41)22(32)17-19-8-5-4-6-9-19/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)/t22-,23-,24-,25-/m1/s1

AuxInfo 1/1/N:18,21,22,1,2,3,23,4,5,24,25,6,7,8,9,26,19,20,10,11,12,28,27,30,29,13,14,16,15,17,43,34,32,31,33,38,35,37,36,39,40,42,41/E:(5,6)(8,9)(12,13)(14,15)(34,35)/F:m/E:(5,6)(8,9)(12,13)(14,15)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;;s10;s11;s18;s21;;s22;s23;s23;s13s25;s14s19;s15s20;s16s24;w17;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;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.3635,7.3779,0;-3.3635,5.6429,0;-4.3687,7.3779,0;-4.3687,5.6429,0;0,2.0104,0;-2.866,6.5104,0;-4.8764,6.5104,0;2.5,10.8764,0;0,5.0104,0;-.866,7.5104,0;1,9.0104,0;6,9.7425,0;-1,12.0104,0;0,3.0104,0;-1.866,6.5104,0;-1,11.0104,0;-1,10.0104,0;3.5,8.8764,0;-1,9.0104,0;2.5,8.8764,0;4.5,8.8764,0;2.5,9.8764,0;0,4.0104,0;-.866,6.5104,0;0,9.0104,0;7,9.7425,0;3.366,11.3764,0;5.5,10.6085,0;1,4.0104,0;1.5,9.8764,0;-.866,5.5104,0;0,8.0104,0;5.5,8.8764,0;1.634,11.3764,0;.866,5.5104,0;-1.7321,8.0104,0;1.5,8.1444,0;-5.8764,6.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.1129,7.8105,0;-3.1129,5.2102,0;-4.6174,7.8116,0;-4.6174,5.2092,0;-.5,12.0104,0;-1.5,12.0104,0;-1,12.5104,0;-.5,3.0104,0;.5,3.0104,0;-1.866,6.0104,0;-1.866,7.0104,0;-1.5,11.0104,0;-.5,11.0104,0;-1.5,10.0104,0;-.5,10.0104,0;3.5,8.3764,0;3.5,9.3764,0;-1,8.5104,0;-1.5,9.0104,0;2,8.8764,0;2.5,8.3764,0;4.5,9.3764,0;4.5,8.3764,0;3,9.8764,0;-.5,4.0104,0;-.366,6.5104,0;0,9.5104,0;7.25,9.3094,0;3.799,11.1264,0;3.366,11.8764,0;5.75,11.0415,0;5,10.6085,0;1.25,4.4434,0;1.25,3.5774,0;1.25,10.3094,0;-1.299,5.2604,0;.433,7.7604,0;5.75,8.4434,0;

Duplicates CHEMBL5192735_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192735_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192735_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192735_s0_p0.sdf

Formula	C₃₀H₄₃FN₈O₄
MW	598.72
InChIKey	RKAOARSPWSCJAH-AZYXQIRDNA-N
Entry_Date	2023-09-01
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	-178.94413
PM7_Total_Energy_ev	-7402.9372
PM7_Electronic_Energy_ev	-80075.40335
PM7_Dipole_Debye	8.57854
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.762
PM7_LUMO_Energy_ev	-0.196
PM7_COSMO_Area_square_ang	560.29
PM7_COSMO_Volue_cubic_ang	768.47
PM7_Electron_Affinity_ev	0.196
PM7_Ionization_Energy_ev	8.762
PM7_Energy_Gap_ev	8.566
PM7_Global_Hardness_ev	4.283
PM7_Global_Softness_ev	0.23348120476301656
PM7_Chemical_Potential_ev	-4.479
PM7_Electronigativity_ev	4.479
PM7_Back_Donation_Energy_ev	-1.07075
PM7_Electrophilicity_ev	2.341984706981088
OPENEYE_Name	(2~{R})-2-[[(2~{R})-2-[[(2~{R})-2-amino-3-phenyl-propanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-~{N}-[(1~{R})-1-carbamoyl-4-guanidino-butyl]hexanamide
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CCCNC(=N)N)CCCC)Cc2ccc(cc2)F)N
Canonical_SMILES	CCCC[C@H](C(=O)N[C@@H](C(=O)N)CCCNC(=N)N)NC(=O)[C@@H](Cc1ccc(cc1)F)NC(=O)[C@@H](Cc1ccccc1)N
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(18-20-12-14-21(31)15-13-20)39-27(41)22(32)17-19-8-5-4-6-9-19/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)/f/h34,36-39H,33,35H2
InChI_3D	1S/C30H43FN8O4/c1-2-3-10-24(28(42)37-23(26(33)40)11-7-16-36-30(34)35)38-29(43)25(18-20-12-14-21(31)15-13-20)39-27(41)22(32)17-19-8-5-4-6-9-19/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)/t22-,23-,24-,25-/m1/s1
AuxInfo	1/1/N:18,21,22,1,2,3,23,4,5,24,25,6,7,8,9,26,19,20,10,11,12,28,27,30,29,13,14,16,15,17,43,34,32,31,33,38,35,37,36,39,40,42,41/E:(5,6)(8,9)(12,13)(14,15)(34,35)/F:m/E:(5,6)(8,9)(12,13)(14,15)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;;s10;s11;s18;s21;;s22;s23;s23;s13s25;s14s19;s15s20;s16s24;w17;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;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.3635,7.3779,0;-3.3635,5.6429,0;-4.3687,7.3779,0;-4.3687,5.6429,0;0,2.0104,0;-2.866,6.5104,0;-4.8764,6.5104,0;2.5,10.8764,0;0,5.0104,0;-.866,7.5104,0;1,9.0104,0;6,9.7425,0;-1,12.0104,0;0,3.0104,0;-1.866,6.5104,0;-1,11.0104,0;-1,10.0104,0;3.5,8.8764,0;-1,9.0104,0;2.5,8.8764,0;4.5,8.8764,0;2.5,9.8764,0;0,4.0104,0;-.866,6.5104,0;0,9.0104,0;7,9.7425,0;3.366,11.3764,0;5.5,10.6085,0;1,4.0104,0;1.5,9.8764,0;-.866,5.5104,0;0,8.0104,0;5.5,8.8764,0;1.634,11.3764,0;.866,5.5104,0;-1.7321,8.0104,0;1.5,8.1444,0;-5.8764,6.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.1129,7.8105,0;-3.1129,5.2102,0;-4.6174,7.8116,0;-4.6174,5.2092,0;-.5,12.0104,0;-1.5,12.0104,0;-1,12.5104,0;-.5,3.0104,0;.5,3.0104,0;-1.866,6.0104,0;-1.866,7.0104,0;-1.5,11.0104,0;-.5,11.0104,0;-1.5,10.0104,0;-.5,10.0104,0;3.5,8.3764,0;3.5,9.3764,0;-1,8.5104,0;-1.5,9.0104,0;2,8.8764,0;2.5,8.3764,0;4.5,9.3764,0;4.5,8.3764,0;3,9.8764,0;-.5,4.0104,0;-.366,6.5104,0;0,9.5104,0;7.25,9.3094,0;3.799,11.1264,0;3.366,11.8764,0;5.75,11.0415,0;5,10.6085,0;1.25,4.4434,0;1.25,3.5774,0;1.25,10.3094,0;-1.299,5.2604,0;.433,7.7604,0;5.75,8.4434,0;
Duplicates	CHEMBL5192735_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192735_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192735_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192735_s0_p0.sdf