CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189437_s0_p0 (2531508)

Formula C₃₄H₅₃N₉O₄

MW 651.85

InChIKey YFELYJMWFMLABC-WRDFNKIHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 100

Number_Heavy_Atoms 47

Number_Rings 2

Number_Bonds 101

Rotat_Bonds 27

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 13

HB_Donor 7

HB_Acceptor 4

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 1.2

logP 4.6276

PSA 221.55

MR 183.458

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.6968

PM7_Total_Energy_ev -7749.8135

PM7_Electronic_Energy_ev -89789.48934

PM7_Dipole_Debye 6.57329

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.703

PM7_LUMO_Energy_ev -0.276

PM7_COSMO_Area_square_ang 667.79

PM7_COSMO_Volue_cubic_ang 871.76

PM7_Electron_Affinity_ev 0.276

PM7_Ionization_Energy_ev 8.703

PM7_Energy_Gap_ev 8.427

PM7_Global_Hardness_ev 4.2135

PM7_Global_Softness_ev 0.23733238400379733

PM7_Chemical_Potential_ev -4.4895

PM7_Electronigativity_ev 4.4895

PM7_Back_Donation_Energy_ev -1.053375

PM7_Electrophilicity_ev 2.3917895158419364

OPENEYE_Name (2~{S})-6-amino-~{N}-[(1~{S})-5-amino-1-[[(1~{S})-1-[benzyl(methyl)carbamoyl]-4-guanidino-butyl]carbamoyl]pentyl]-2-[(2-phenylacetyl)amino]hexanamide

SMILES c1ccc(cc1)CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N(C)Cc2ccccc2)CCCNC(=N)N)CCCCN)CCCCN

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

InChI 1/C34H53N9O4/c1-43(24-26-15-6-3-7-16-26)33(47)29(19-12-22-39-34(37)38)42-32(46)28(18-9-11-21-36)41-31(45)27(17-8-10-20-35)40-30(44)23-25-13-4-2-5-14-25/h2-7,13-16,27-29H,8-12,17-24,35-36H2,1H3,(H,40,44)(H,41,45)(H,42,46)(H4,37,38,39)/f/h37,39-42H,38H2

InChI_3D 1S/C34H53N9O4/c1-43(24-26-15-6-3-7-16-26)33(47)29(19-12-22-39-34(37)38)42-32(46)28(18-9-11-21-36)41-31(45)27(17-8-10-20-35)40-30(44)23-25-13-4-2-5-14-25/h2-7,13-16,27-29H,8-12,17-24,35-36H2,1H3,(H,40,44)(H,41,45)(H,42,46)(H4,37,38,39)/t27-,28-,29-/m0/s1

AuxInfo 1/1/N:18,1,2,3,4,5,6,21,22,23,24,25,7,8,9,10,26,27,28,29,30,31,19,20,11,12,32,33,34,13,14,15,16,17,37,38,35,36,42,39,40,41,43,44,45,46,47/E:(4,5)(6,7)(13,14)(15,16)(37,38)/F:m/E:(4,5)(6,7)(13,14)(15,16)/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;s11s13;s12;;;s21;s22;;s21;s22;s25;s23;s24;s25;s14s26;s15s27;s16s28;w17;s17;s29;s30;s13s32;s14s33;s15s34;s17s31;s16s18s20;d13;d14;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s42;/rC:;-1.2784,8.0104,0;-.8675,.4975,0;.8675,.4975,0;-.7809,7.1429,0;-.7809,8.8779,0;-.8675,1.5027,0;.8675,1.5027,0;.2243,7.1429,0;.2243,8.8779,0;0,2.0104,0;.732,8.0104,0;0,4.0104,0;1.866,5.5104,0;3.366,5.6444,0;3.232,7.1444,0;8.732,6.2784,0;3.232,8.8764,0;0,3.0104,0;1.732,8.0104,0;-1.134,5.5104,0;3.366,2.6444,0;-2.134,5.5104,0;3.366,1.6444,0;6.232,7.1444,0;-.134,5.5104,0;3.366,3.6444,0;5.232,7.1444,0;-3.134,5.5104,0;3.366,.6444,0;7.232,7.1444,0;.866,5.5104,0;3.366,4.6444,0;4.232,7.1444,0;8.232,5.4123,0;9.732,6.2784,0;-4.134,5.5104,0;3.366,-.3556,0;.866,4.5104,0;2.366,4.6444,0;4.232,6.1444,0;8.232,7.1444,0;2.732,8.0104,0;-.866,4.5104,0;2.366,6.3764,0;2.5,6.1444,0;2.732,6.2783,0;0,-.5,0;-1.7784,8.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.0315,6.7102,0;-1.0315,9.3105,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4731,6.7092,0;.4731,9.3116,0;3.6651,8.6264,0;2.799,9.1264,0;3.482,9.3094,0;-.5,3.0104,0;.5,3.0104,0;1.732,7.5104,0;1.732,8.5104,0;-1.134,6.0104,0;-1.134,5.0104,0;3.866,2.6444,0;2.866,2.6444,0;-2.134,5.0104,0;-2.134,6.0104,0;3.866,1.6444,0;2.866,1.6444,0;6.232,6.6444,0;6.232,7.6444,0;-.134,6.0104,0;-.134,5.0104,0;3.866,3.6444,0;2.866,3.6444,0;5.232,7.6444,0;5.232,6.6444,0;-3.134,5.0104,0;-3.134,6.0104,0;3.866,.6444,0;2.866,.6444,0;7.232,6.6444,0;7.232,7.6444,0;.866,6.0104,0;3.866,4.6444,0;4.232,7.6444,0;7.732,5.4123,0;9.982,5.8453,0;9.982,6.7114,0;-4.384,5.0774,0;-4.384,5.9434,0;3.799,-.6056,0;2.933,-.6056,0;1.299,4.2604,0;2.116,4.2114,0;4.6651,5.8944,0;8.482,7.5774,0;

Duplicates CHEMBL5189437_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189437_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189437_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189437_s0_p0.sdf

Formula	C₃₄H₅₃N₉O₄
MW	651.85
InChIKey	YFELYJMWFMLABC-WRDFNKIHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	100
Number_Heavy_Atoms	47
Number_Rings	2
Number_Bonds	101
Rotat_Bonds	27
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	13
HB_Donor	7
HB_Acceptor	4
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	1.2
logP	4.6276
PSA	221.55
MR	183.458
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.6968
PM7_Total_Energy_ev	-7749.8135
PM7_Electronic_Energy_ev	-89789.48934
PM7_Dipole_Debye	6.57329
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.703
PM7_LUMO_Energy_ev	-0.276
PM7_COSMO_Area_square_ang	667.79
PM7_COSMO_Volue_cubic_ang	871.76
PM7_Electron_Affinity_ev	0.276
PM7_Ionization_Energy_ev	8.703
PM7_Energy_Gap_ev	8.427
PM7_Global_Hardness_ev	4.2135
PM7_Global_Softness_ev	0.23733238400379733
PM7_Chemical_Potential_ev	-4.4895
PM7_Electronigativity_ev	4.4895
PM7_Back_Donation_Energy_ev	-1.053375
PM7_Electrophilicity_ev	2.3917895158419364
OPENEYE_Name	(2~{S})-6-amino-~{N}-[(1~{S})-5-amino-1-[[(1~{S})-1-[benzyl(methyl)carbamoyl]-4-guanidino-butyl]carbamoyl]pentyl]-2-[(2-phenylacetyl)amino]hexanamide
SMILES	c1ccc(cc1)CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N(C)Cc2ccccc2)CCCNC(=N)N)CCCCN)CCCCN
Canonical_SMILES	NCCCC[C@@H](C(=O)N[C@H](C(=O)N(Cc1ccccc1)C)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)Cc1ccccc1)CCCCN
InChI	1/C34H53N9O4/c1-43(24-26-15-6-3-7-16-26)33(47)29(19-12-22-39-34(37)38)42-32(46)28(18-9-11-21-36)41-31(45)27(17-8-10-20-35)40-30(44)23-25-13-4-2-5-14-25/h2-7,13-16,27-29H,8-12,17-24,35-36H2,1H3,(H,40,44)(H,41,45)(H,42,46)(H4,37,38,39)/f/h37,39-42H,38H2
InChI_3D	1S/C34H53N9O4/c1-43(24-26-15-6-3-7-16-26)33(47)29(19-12-22-39-34(37)38)42-32(46)28(18-9-11-21-36)41-31(45)27(17-8-10-20-35)40-30(44)23-25-13-4-2-5-14-25/h2-7,13-16,27-29H,8-12,17-24,35-36H2,1H3,(H,40,44)(H,41,45)(H,42,46)(H4,37,38,39)/t27-,28-,29-/m0/s1
AuxInfo	1/1/N:18,1,2,3,4,5,6,21,22,23,24,25,7,8,9,10,26,27,28,29,30,31,19,20,11,12,32,33,34,13,14,15,16,17,37,38,35,36,42,39,40,41,43,44,45,46,47/E:(4,5)(6,7)(13,14)(15,16)(37,38)/F:m/E:(4,5)(6,7)(13,14)(15,16)/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;s11s13;s12;;;s21;s22;;s21;s22;s25;s23;s24;s25;s14s26;s15s27;s16s28;w17;s17;s29;s30;s13s32;s14s33;s15s34;s17s31;s16s18s20;d13;d14;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s42;/rC:;-1.2784,8.0104,0;-.8675,.4975,0;.8675,.4975,0;-.7809,7.1429,0;-.7809,8.8779,0;-.8675,1.5027,0;.8675,1.5027,0;.2243,7.1429,0;.2243,8.8779,0;0,2.0104,0;.732,8.0104,0;0,4.0104,0;1.866,5.5104,0;3.366,5.6444,0;3.232,7.1444,0;8.732,6.2784,0;3.232,8.8764,0;0,3.0104,0;1.732,8.0104,0;-1.134,5.5104,0;3.366,2.6444,0;-2.134,5.5104,0;3.366,1.6444,0;6.232,7.1444,0;-.134,5.5104,0;3.366,3.6444,0;5.232,7.1444,0;-3.134,5.5104,0;3.366,.6444,0;7.232,7.1444,0;.866,5.5104,0;3.366,4.6444,0;4.232,7.1444,0;8.232,5.4123,0;9.732,6.2784,0;-4.134,5.5104,0;3.366,-.3556,0;.866,4.5104,0;2.366,4.6444,0;4.232,6.1444,0;8.232,7.1444,0;2.732,8.0104,0;-.866,4.5104,0;2.366,6.3764,0;2.5,6.1444,0;2.732,6.2783,0;0,-.5,0;-1.7784,8.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.0315,6.7102,0;-1.0315,9.3105,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4731,6.7092,0;.4731,9.3116,0;3.6651,8.6264,0;2.799,9.1264,0;3.482,9.3094,0;-.5,3.0104,0;.5,3.0104,0;1.732,7.5104,0;1.732,8.5104,0;-1.134,6.0104,0;-1.134,5.0104,0;3.866,2.6444,0;2.866,2.6444,0;-2.134,5.0104,0;-2.134,6.0104,0;3.866,1.6444,0;2.866,1.6444,0;6.232,6.6444,0;6.232,7.6444,0;-.134,6.0104,0;-.134,5.0104,0;3.866,3.6444,0;2.866,3.6444,0;5.232,7.6444,0;5.232,6.6444,0;-3.134,5.0104,0;-3.134,6.0104,0;3.866,.6444,0;2.866,.6444,0;7.232,6.6444,0;7.232,7.6444,0;.866,6.0104,0;3.866,4.6444,0;4.232,7.6444,0;7.732,5.4123,0;9.982,5.8453,0;9.982,6.7114,0;-4.384,5.0774,0;-4.384,5.9434,0;3.799,-.6056,0;2.933,-.6056,0;1.299,4.2604,0;2.116,4.2114,0;4.6651,5.8944,0;8.482,7.5774,0;
Duplicates	CHEMBL5189437_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189437_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189437_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189437_s0_p0.sdf