CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192690_s0_p0 (2535109)

Formula C₃₀H₄₃N₉O₅

MW 609.73

InChIKey GXSIJTMFNRYHRZ-VJMCAULMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 44

Number_Rings 2

Number_Bonds 88

Rotat_Bonds 23

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 14

HB_Donor 8

HB_Acceptor 5

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -1.31

logP 3.3672

PSA 261.4

MR 164.622

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -192.88451

PM7_Total_Energy_ev -7419.6333

PM7_Electronic_Energy_ev -82973.37675

PM7_Dipole_Debye 5.04335

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.182

PM7_LUMO_Energy_ev -0.598

PM7_COSMO_Area_square_ang 554.57

PM7_COSMO_Volue_cubic_ang 755.8

PM7_Electron_Affinity_ev 0.598

PM7_Ionization_Energy_ev 9.182

PM7_Energy_Gap_ev 8.584

PM7_Global_Hardness_ev 4.292

PM7_Global_Softness_ev 0.23299161230195714

PM7_Chemical_Potential_ev -4.89

PM7_Electronigativity_ev 4.89

PM7_Back_Donation_Energy_ev -1.073

PM7_Electrophilicity_ev 2.7856593662628146

OPENEYE_Name 4-[(2~{S})-2-[[(2~{S})-6-amino-2-[(2-phenylacetyl)amino]hexanoyl]amino]-3-[[(1~{S})-1-carbamoyl-4-guanidino-butyl]amino]-3-oxo-propyl]benzamide

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

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

InChI 1/C30H43N9O5/c31-15-5-4-9-23(37-25(40)18-19-7-2-1-3-8-19)28(43)39-24(17-20-11-13-21(14-12-20)26(32)41)29(44)38-22(27(33)42)10-6-16-36-30(34)35/h1-3,7-8,11-14,22-24H,4-6,9-10,15-18,31H2,(H2,32,41)(H2,33,42)(H,37,40)(H,38,44)(H,39,43)(H4,34,35,36)/f/h34,36-39H,32-33,35H2

InChI_3D 1S/C30H43N9O5/c31-15-5-4-9-23(37-25(40)18-19-7-2-1-3-8-19)28(43)39-24(17-20-11-13-21(14-12-20)26(32)41)29(44)38-22(27(33)42)10-6-16-36-30(34)35/h1-3,7-8,11-14,22-24H,4-6,9-10,15-18,31H2,(H2,32,41)(H2,33,42)(H,37,40)(H,38,44)(H,39,43)(H4,34,35,36)/t22-,23-,24-/m0/s1

AuxInfo 1/1/N:1,2,3,21,22,23,6,7,24,25,8,9,4,5,26,27,20,19,11,12,10,28,30,29,14,13,15,17,16,18,35,32,33,31,34,39,36,37,38,41,40,42,44,43/E:(2,3)(7,8)(11,12)(13,14)(34,35)/F:m/E:(2,3)(7,8)(11,12)(13,14)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;;;;;;s11s14;s12;;s21;;s21;s23;s22;s23;s15s25;s16s20;s17s24;w18;s13;s15;s18;s26;s14s30;s16s28;s17s29;s18s27;d13;d14;d15;d16;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;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;-6.6289,6.2439,0;-6.6289,4.5089,0;-.8675,1.5027,0;.8675,1.5027,0;-5.6237,6.2439,0;-5.6237,4.5089,0;-7.1264,5.3764,0;0,2.0104,0;-5.116,5.3764,0;-8.1264,5.3764,0;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;.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;-8.6264,4.5104,0;-5.7321,9.7425,0;-2.366,13.3764,0;.134,9.5104,0;-.866,4.5104,0;-4.2321,7.8764,0;-2.366,6.3764,0;-3.2321,11.8764,0;-8.6264,6.2425,0;.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;-6.8796,6.6766,0;-6.8796,4.0763,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.375,6.6777,0;-5.375,4.0752,0;-.5,3.0104,0;.5,3.0104,0;-2.866,5.3764,0;-3.366,4.8764,0;-.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;-8.3764,4.0774,0;-9.1264,4.5104,0;-5.4821,10.1755,0;-6.2321,9.7425,0;-2.799,13.6264,0;-1.933,13.6264,0;-.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 CHEMBL5192690_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192690_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192690_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192690_s0_p0.sdf

Formula	C₃₀H₄₃N₉O₅
MW	609.73
InChIKey	GXSIJTMFNRYHRZ-VJMCAULMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	44
Number_Rings	2
Number_Bonds	88
Rotat_Bonds	23
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	14
HB_Donor	8
HB_Acceptor	5
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-1.31
logP	3.3672
PSA	261.4
MR	164.622
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-192.88451
PM7_Total_Energy_ev	-7419.6333
PM7_Electronic_Energy_ev	-82973.37675
PM7_Dipole_Debye	5.04335
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.182
PM7_LUMO_Energy_ev	-0.598
PM7_COSMO_Area_square_ang	554.57
PM7_COSMO_Volue_cubic_ang	755.8
PM7_Electron_Affinity_ev	0.598
PM7_Ionization_Energy_ev	9.182
PM7_Energy_Gap_ev	8.584
PM7_Global_Hardness_ev	4.292
PM7_Global_Softness_ev	0.23299161230195714
PM7_Chemical_Potential_ev	-4.89
PM7_Electronigativity_ev	4.89
PM7_Back_Donation_Energy_ev	-1.073
PM7_Electrophilicity_ev	2.7856593662628146
OPENEYE_Name	4-[(2~{S})-2-[[(2~{S})-6-amino-2-[(2-phenylacetyl)amino]hexanoyl]amino]-3-[[(1~{S})-1-carbamoyl-4-guanidino-butyl]amino]-3-oxo-propyl]benzamide
SMILES	c1ccc(cc1)CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CCCNC(=N)N)Cc2ccc(cc2)C(=O)N)CCCCN
Canonical_SMILES	NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCCNC(=N)N)Cc1ccc(cc1)C(=O)N)NC(=O)Cc1ccccc1
InChI	1/C30H43N9O5/c31-15-5-4-9-23(37-25(40)18-19-7-2-1-3-8-19)28(43)39-24(17-20-11-13-21(14-12-20)26(32)41)29(44)38-22(27(33)42)10-6-16-36-30(34)35/h1-3,7-8,11-14,22-24H,4-6,9-10,15-18,31H2,(H2,32,41)(H2,33,42)(H,37,40)(H,38,44)(H,39,43)(H4,34,35,36)/f/h34,36-39H,32-33,35H2
InChI_3D	1S/C30H43N9O5/c31-15-5-4-9-23(37-25(40)18-19-7-2-1-3-8-19)28(43)39-24(17-20-11-13-21(14-12-20)26(32)41)29(44)38-22(27(33)42)10-6-16-36-30(34)35/h1-3,7-8,11-14,22-24H,4-6,9-10,15-18,31H2,(H2,32,41)(H2,33,42)(H,37,40)(H,38,44)(H,39,43)(H4,34,35,36)/t22-,23-,24-/m0/s1
AuxInfo	1/1/N:1,2,3,21,22,23,6,7,24,25,8,9,4,5,26,27,20,19,11,12,10,28,30,29,14,13,15,17,16,18,35,32,33,31,34,39,36,37,38,41,40,42,44,43/E:(2,3)(7,8)(11,12)(13,14)(34,35)/F:m/E:(2,3)(7,8)(11,12)(13,14)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;;;;;;s11s14;s12;;s21;;s21;s23;s22;s23;s15s25;s16s20;s17s24;w18;s13;s15;s18;s26;s14s30;s16s28;s17s29;s18s27;d13;d14;d15;d16;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;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;-6.6289,6.2439,0;-6.6289,4.5089,0;-.8675,1.5027,0;.8675,1.5027,0;-5.6237,6.2439,0;-5.6237,4.5089,0;-7.1264,5.3764,0;0,2.0104,0;-5.116,5.3764,0;-8.1264,5.3764,0;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;.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;-8.6264,4.5104,0;-5.7321,9.7425,0;-2.366,13.3764,0;.134,9.5104,0;-.866,4.5104,0;-4.2321,7.8764,0;-2.366,6.3764,0;-3.2321,11.8764,0;-8.6264,6.2425,0;.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;-6.8796,6.6766,0;-6.8796,4.0763,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.375,6.6777,0;-5.375,4.0752,0;-.5,3.0104,0;.5,3.0104,0;-2.866,5.3764,0;-3.366,4.8764,0;-.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;-8.3764,4.0774,0;-9.1264,4.5104,0;-5.4821,10.1755,0;-6.2321,9.7425,0;-2.799,13.6264,0;-1.933,13.6264,0;-.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	CHEMBL5192690_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192690_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192690_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192690_s0_p0.sdf