CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189568_s0_p0 (2531658)

Formula C₃₀H₄₅N₉O₄

MW 595.74

InChIKey UQEOSNIYGUXHKC-AZYXQIRDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 43

Number_Rings 2

Number_Bonds 89

Rotat_Bonds 23

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 13

HB_Donor 8

HB_Acceptor 4

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -0.77

logP 3.727

PSA 244.33

MR 164.2

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.40658

PM7_Total_Energy_ev -7150.94385

PM7_Electronic_Energy_ev -80424.97673

PM7_Dipole_Debye 3.79974

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.123

PM7_LUMO_Energy_ev -0.343

PM7_COSMO_Area_square_ang 563.2

PM7_COSMO_Volue_cubic_ang 756.59

PM7_Electron_Affinity_ev 0.343

PM7_Ionization_Energy_ev 9.123

PM7_Energy_Gap_ev 8.78

PM7_Global_Hardness_ev 4.39

PM7_Global_Softness_ev 0.22779043280182232

PM7_Chemical_Potential_ev -4.733

PM7_Electronigativity_ev 4.733

PM7_Back_Donation_Energy_ev -1.0975

PM7_Electrophilicity_ev 2.551399658314351

OPENEYE_Name (2~{S})-6-amino-~{N}-[(1~{S})-1-[[4-(aminomethyl)phenyl]methyl]-2-[[(1~{S})-1-carbamoyl-4-guanidino-butyl]amino]-2-oxo-ethyl]-2-[(2-phenylacetyl)amino]hexanamide

SMILES c1ccc(cc1)CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CCCNC(=N)N)Cc2ccc(cc2)CN)CCCCN

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

InChI 1/C30H45N9O4/c31-15-5-4-9-24(37-26(40)18-20-7-2-1-3-8-20)28(42)39-25(17-21-11-13-22(19-32)14-12-21)29(43)38-23(27(33)41)10-6-16-36-30(34)35/h1-3,7-8,11-14,23-25H,4-6,9-10,15-19,31-32H2,(H2,33,41)(H,37,40)(H,38,43)(H,39,42)(H4,34,35,36)/f/h34,36-39H,33,35H2

InChI_3D 1S/C30H45N9O4/c31-15-5-4-9-24(37-26(40)18-20-7-2-1-3-8-20)28(42)39-25(17-21-11-13-22(19-32)14-12-21)29(43)38-23(27(33)41)10-6-16-36-30(34)35/h1-3,7-8,11-14,23-25H,4-6,9-10,15-19,31-32H2,(H2,33,41)(H,37,40)(H,38,43)(H,39,42)(H4,34,35,36)/t23-,24-,25-/m0/s1

AuxInfo 1/1/N:1,2,3,21,22,23,4,5,24,25,6,7,8,9,26,27,19,18,20,10,11,12,28,30,29,13,14,16,15,17,35,34,32,31,33,39,36,37,38,40,41,43,42/E:(2,3)(7,8)(11,12)(13,14)(34,35)/F:m/E:(2,3)(7,8)(11,12)(13,14)/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;s10s13;s11;s12;;s21;;s21;s23;s22;s23;s14s25;s15s19;s16s24;w17;s14;s17;s20;s26;s13s30;s15s28;s16s29;s17s27;d13;d14;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.6135,4.5089,0;-5.6135,6.2439,0;-6.6187,4.5089,0;-6.6187,6.2439,0;0,2.0104,0;-5.116,5.3764,0;-7.1264,5.3764,0;0,4.0104,0;-5.2321,8.8764,0;-3.366,7.3764,0;-1.866,5.5104,0;-2.366,12.3764,0;0,3.0104,0;-3.366,5.3764,0;-8.1264,5.3764,0;.134,6.5104,0;.134,7.5104,0;-3.2321,9.8764,0;.134,5.5104,0;-3.2321,8.8764,0;.134,8.5104,0;-3.2321,10.8764,0;-4.2321,8.8764,0;-3.366,6.3764,0;-.866,5.5104,0;-1.5,11.8764,0;-5.7321,9.7425,0;-2.366,13.3764,0;-9.1264,5.3764,0;.134,9.5104,0;-.866,4.5104,0;-4.2321,7.8764,0;-2.366,6.3764,0;-3.2321,11.8764,0;.866,4.5104,0;-5.7321,8.0104,0;-2.5,7.8764,0;-2.366,4.6444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.3629,4.0763,0;-5.3629,6.6766,0;-6.8674,4.0752,0;-6.8674,6.6777,0;-.5,3.0104,0;.5,3.0104,0;-2.866,5.3764,0;-3.366,4.8764,0;-8.1264,4.8764,0;-8.1264,5.8764,0;-.366,6.5104,0;.634,6.5104,0;-.366,7.5104,0;.634,7.5104,0;-2.7321,9.8764,0;-3.7321,9.8764,0;.134,5.0104,0;.634,5.5104,0;-3.2321,8.3764,0;-2.7321,8.8764,0;-.366,8.5104,0;.634,8.5104,0;-2.7321,10.8764,0;-3.7321,10.8764,0;-4.2321,9.3764,0;-3.866,6.3764,0;-.866,6.0104,0;-1.5,11.3764,0;-5.4821,10.1755,0;-6.2321,9.7425,0;-2.799,13.6264,0;-1.933,13.6264,0;-9.3764,4.9434,0;-9.3764,5.8094,0;-.299,9.7604,0;.567,9.7604,0;-1.299,4.2604,0;-4.6651,7.6264,0;-2.116,6.8094,0;-3.6651,12.1264,0;

Duplicates CHEMBL5189568_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189568_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189568_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189568_s0_p0.sdf

Formula	C₃₀H₄₅N₉O₄
MW	595.74
InChIKey	UQEOSNIYGUXHKC-AZYXQIRDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	43
Number_Rings	2
Number_Bonds	89
Rotat_Bonds	23
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	13
HB_Donor	8
HB_Acceptor	4
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-0.77
logP	3.727
PSA	244.33
MR	164.2
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.40658
PM7_Total_Energy_ev	-7150.94385
PM7_Electronic_Energy_ev	-80424.97673
PM7_Dipole_Debye	3.79974
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.123
PM7_LUMO_Energy_ev	-0.343
PM7_COSMO_Area_square_ang	563.2
PM7_COSMO_Volue_cubic_ang	756.59
PM7_Electron_Affinity_ev	0.343
PM7_Ionization_Energy_ev	9.123
PM7_Energy_Gap_ev	8.78
PM7_Global_Hardness_ev	4.39
PM7_Global_Softness_ev	0.22779043280182232
PM7_Chemical_Potential_ev	-4.733
PM7_Electronigativity_ev	4.733
PM7_Back_Donation_Energy_ev	-1.0975
PM7_Electrophilicity_ev	2.551399658314351
OPENEYE_Name	(2~{S})-6-amino-~{N}-[(1~{S})-1-[[4-(aminomethyl)phenyl]methyl]-2-[[(1~{S})-1-carbamoyl-4-guanidino-butyl]amino]-2-oxo-ethyl]-2-[(2-phenylacetyl)amino]hexanamide
SMILES	c1ccc(cc1)CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CCCNC(=N)N)Cc2ccc(cc2)CN)CCCCN
Canonical_SMILES	NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCCNC(=N)N)Cc1ccc(cc1)CN)NC(=O)Cc1ccccc1
InChI	1/C30H45N9O4/c31-15-5-4-9-24(37-26(40)18-20-7-2-1-3-8-20)28(42)39-25(17-21-11-13-22(19-32)14-12-21)29(43)38-23(27(33)41)10-6-16-36-30(34)35/h1-3,7-8,11-14,23-25H,4-6,9-10,15-19,31-32H2,(H2,33,41)(H,37,40)(H,38,43)(H,39,42)(H4,34,35,36)/f/h34,36-39H,33,35H2
InChI_3D	1S/C30H45N9O4/c31-15-5-4-9-24(37-26(40)18-20-7-2-1-3-8-20)28(42)39-25(17-21-11-13-22(19-32)14-12-21)29(43)38-23(27(33)41)10-6-16-36-30(34)35/h1-3,7-8,11-14,23-25H,4-6,9-10,15-19,31-32H2,(H2,33,41)(H,37,40)(H,38,43)(H,39,42)(H4,34,35,36)/t23-,24-,25-/m0/s1
AuxInfo	1/1/N:1,2,3,21,22,23,4,5,24,25,6,7,8,9,26,27,19,18,20,10,11,12,28,30,29,13,14,16,15,17,35,34,32,31,33,39,36,37,38,40,41,43,42/E:(2,3)(7,8)(11,12)(13,14)(34,35)/F:m/E:(2,3)(7,8)(11,12)(13,14)/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;s10s13;s11;s12;;s21;;s21;s23;s22;s23;s14s25;s15s19;s16s24;w17;s14;s17;s20;s26;s13s30;s15s28;s16s29;s17s27;d13;d14;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.6135,4.5089,0;-5.6135,6.2439,0;-6.6187,4.5089,0;-6.6187,6.2439,0;0,2.0104,0;-5.116,5.3764,0;-7.1264,5.3764,0;0,4.0104,0;-5.2321,8.8764,0;-3.366,7.3764,0;-1.866,5.5104,0;-2.366,12.3764,0;0,3.0104,0;-3.366,5.3764,0;-8.1264,5.3764,0;.134,6.5104,0;.134,7.5104,0;-3.2321,9.8764,0;.134,5.5104,0;-3.2321,8.8764,0;.134,8.5104,0;-3.2321,10.8764,0;-4.2321,8.8764,0;-3.366,6.3764,0;-.866,5.5104,0;-1.5,11.8764,0;-5.7321,9.7425,0;-2.366,13.3764,0;-9.1264,5.3764,0;.134,9.5104,0;-.866,4.5104,0;-4.2321,7.8764,0;-2.366,6.3764,0;-3.2321,11.8764,0;.866,4.5104,0;-5.7321,8.0104,0;-2.5,7.8764,0;-2.366,4.6444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.3629,4.0763,0;-5.3629,6.6766,0;-6.8674,4.0752,0;-6.8674,6.6777,0;-.5,3.0104,0;.5,3.0104,0;-2.866,5.3764,0;-3.366,4.8764,0;-8.1264,4.8764,0;-8.1264,5.8764,0;-.366,6.5104,0;.634,6.5104,0;-.366,7.5104,0;.634,7.5104,0;-2.7321,9.8764,0;-3.7321,9.8764,0;.134,5.0104,0;.634,5.5104,0;-3.2321,8.3764,0;-2.7321,8.8764,0;-.366,8.5104,0;.634,8.5104,0;-2.7321,10.8764,0;-3.7321,10.8764,0;-4.2321,9.3764,0;-3.866,6.3764,0;-.866,6.0104,0;-1.5,11.3764,0;-5.4821,10.1755,0;-6.2321,9.7425,0;-2.799,13.6264,0;-1.933,13.6264,0;-9.3764,4.9434,0;-9.3764,5.8094,0;-.299,9.7604,0;.567,9.7604,0;-1.299,4.2604,0;-4.6651,7.6264,0;-2.116,6.8094,0;-3.6651,12.1264,0;
Duplicates	CHEMBL5189568_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189568_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189568_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189568_s0_p0.sdf