CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194321_s0_p0 (2536927)

Formula C₂₈H₄₇N₉O₄

MW 573.74

InChIKey DGWFFWGYUSCWIW-MHQGTMNSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 41

Number_Rings 2

Number_Bonds 89

Rotat_Bonds 22

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 13

HB_Donor 8

HB_Acceptor 4

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -0.96

logP 3.0438

PSA 230.34

MR 160.677

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.03214

PM7_Total_Energy_ev -6932.37246

PM7_Electronic_Energy_ev -75329.12572

PM7_Dipole_Debye 3.97564

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.705

PM7_LUMO_Energy_ev 0.007

PM7_COSMO_Area_square_ang 577.66

PM7_COSMO_Volue_cubic_ang 745.49

PM7_Electron_Affinity_ev -0.007

PM7_Ionization_Energy_ev 8.705

PM7_Energy_Gap_ev 8.712

PM7_Global_Hardness_ev 4.356

PM7_Global_Softness_ev 0.2295684113865932

PM7_Chemical_Potential_ev -4.349

PM7_Electronigativity_ev 4.349

PM7_Back_Donation_Energy_ev -1.089

PM7_Electrophilicity_ev 2.171005624426079

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

SMILES c1ccc(cc1)CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CCCNC(=N)N)CC2CCNCC2)CCCCN

Canonical_SMILES NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCCNC(=N)N)CC1CCNCC1)NC(=O)Cc1ccccc1

InChI 1/C28H47N9O4/c29-13-5-4-9-22(35-24(38)18-19-7-2-1-3-8-19)26(40)37-23(17-20-11-15-33-16-12-20)27(41)36-21(25(30)39)10-6-14-34-28(31)32/h1-3,7-8,20-23,33H,4-6,9-18,29H2,(H2,30,39)(H,35,38)(H,36,41)(H,37,40)(H4,31,32,34)/f/h31,34-37H,30,32H2

InChI_3D 1S/C28H47N9O4/c29-13-5-4-9-22(35-24(38)18-19-7-2-1-3-8-19)26(40)37-23(17-20-11-15-33-16-12-20)27(41)36-21(25(30)39)10-6-14-34-28(31)32/h1-3,7-8,20-23,33H,4-6,9-18,29H2,(H2,30,39)(H,35,38)(H,36,41)(H,37,40)(H4,31,32,34)/t21-,22-,23-/m0/s1

AuxInfo 1/1/N:1,2,3,19,20,21,4,5,22,23,12,13,24,25,14,15,18,17,6,16,26,28,27,7,8,10,9,11,33,31,29,32,30,37,34,35,36,38,39,41,40/E:(2,3)(7,8)(11,12)(15,16)(31,32)/F:m/E:(2,3)(7,8)(11,12)(15,16)/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;s12;s13;s12s13;s6s7;s16;;s19;;s19;s21;s20;s21;s8s23;s9s18;s10s22;w11;s14s15;s8;s11;s24;s7s28;s9s26;s10s27;s11s25;d7;d8;d9;d10;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;/rC:8.4402,-4.8358,0;7.4557,-5.0113,0;8.7859,-3.8974,0;6.8103,-4.2407,0;8.1405,-3.1267,0;7.1494,-3.2945,0;5.8653,-1.7611,0;1.047,-5.1441,0;.999,-2.7504,0;3.4717,-1.8092,0;-3.601,-6.6027,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;6.5074,-2.5278,0;1.1236,-1.3417,0;4.3629,.2415,0;3.7209,1.0082,0;-1.1283,-5.6615,0;5.005,-.5251,0;-.3617,-5.0194,0;3.0788,1.7749,0;-1.895,-6.3035,0;.405,-4.3774,0;1.7656,-2.1083,0;4.2383,-1.1672,0;-3.7737,-5.6177,0;0,2.0104,0;2.032,-4.9714,0;-4.3677,-7.2447,0;2.4368,2.5415,0;4.8804,-1.9338,0;1.1717,-3.7354,0;2.5323,-1.4663,0;-2.6617,-6.9456,0;6.2083,-.8218,0;.7041,-6.0834,0;.0596,-2.4074,0;3.6443,-2.7942,0;8.7612,-5.2191,0;7.2849,-5.4813,0;9.2785,-3.8118,0;6.3181,-4.3285,0;8.3133,-2.6576,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;6.1241,-2.8488,0;6.8907,-2.2068,0;.7402,-1.6627,0;1.5069,-1.0206,0;3.9796,-.0795,0;4.7463,.5626,0;4.1042,1.3292,0;3.3376,.6872,0;-.8073,-6.0448,0;-1.4494,-5.2782,0;5.3883,-.2041,0;5.326,-.9085,0;-.6827,-4.6361,0;-.0407,-5.4028,0;2.6955,1.4539,0;3.4622,2.0959,0;-2.216,-5.9202,0;-1.574,-6.6869,0;.084,-3.9941,0;2.0867,-2.4917,0;3.9173,-.7838,0;-3.3904,-5.2967,0;0,2.5104,0;2.2035,-4.5017,0;2.353,-5.3547,0;-4.8374,-7.0732,0;-4.2814,-7.7372,0;1.9443,2.4552,0;2.6083,3.0112,0;4.7089,-2.4035,0;1.6413,-3.9068,0;2.4459,-.9738,0;-2.5753,-7.4381,0;

Duplicates CHEMBL5194321_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194321_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194321_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194321_s0_p0.sdf

Formula	C₂₈H₄₇N₉O₄
MW	573.74
InChIKey	DGWFFWGYUSCWIW-MHQGTMNSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	41
Number_Rings	2
Number_Bonds	89
Rotat_Bonds	22
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	13
HB_Donor	8
HB_Acceptor	4
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-0.96
logP	3.0438
PSA	230.34
MR	160.677
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.03214
PM7_Total_Energy_ev	-6932.37246
PM7_Electronic_Energy_ev	-75329.12572
PM7_Dipole_Debye	3.97564
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.705
PM7_LUMO_Energy_ev	0.007
PM7_COSMO_Area_square_ang	577.66
PM7_COSMO_Volue_cubic_ang	745.49
PM7_Electron_Affinity_ev	-0.007
PM7_Ionization_Energy_ev	8.705
PM7_Energy_Gap_ev	8.712
PM7_Global_Hardness_ev	4.356
PM7_Global_Softness_ev	0.2295684113865932
PM7_Chemical_Potential_ev	-4.349
PM7_Electronigativity_ev	4.349
PM7_Back_Donation_Energy_ev	-1.089
PM7_Electrophilicity_ev	2.171005624426079
OPENEYE_Name	(2~{S})-6-amino-~{N}-[(1~{S})-2-[[(1~{S})-1-carbamoyl-4-guanidino-butyl]amino]-2-oxo-1-(4-piperidylmethyl)ethyl]-2-[(2-phenylacetyl)amino]hexanamide
SMILES	c1ccc(cc1)CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CCCNC(=N)N)CC2CCNCC2)CCCCN
Canonical_SMILES	NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCCNC(=N)N)CC1CCNCC1)NC(=O)Cc1ccccc1
InChI	1/C28H47N9O4/c29-13-5-4-9-22(35-24(38)18-19-7-2-1-3-8-19)26(40)37-23(17-20-11-15-33-16-12-20)27(41)36-21(25(30)39)10-6-14-34-28(31)32/h1-3,7-8,20-23,33H,4-6,9-18,29H2,(H2,30,39)(H,35,38)(H,36,41)(H,37,40)(H4,31,32,34)/f/h31,34-37H,30,32H2
InChI_3D	1S/C28H47N9O4/c29-13-5-4-9-22(35-24(38)18-19-7-2-1-3-8-19)26(40)37-23(17-20-11-15-33-16-12-20)27(41)36-21(25(30)39)10-6-14-34-28(31)32/h1-3,7-8,20-23,33H,4-6,9-18,29H2,(H2,30,39)(H,35,38)(H,36,41)(H,37,40)(H4,31,32,34)/t21-,22-,23-/m0/s1
AuxInfo	1/1/N:1,2,3,19,20,21,4,5,22,23,12,13,24,25,14,15,18,17,6,16,26,28,27,7,8,10,9,11,33,31,29,32,30,37,34,35,36,38,39,41,40/E:(2,3)(7,8)(11,12)(15,16)(31,32)/F:m/E:(2,3)(7,8)(11,12)(15,16)/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;s12;s13;s12s13;s6s7;s16;;s19;;s19;s21;s20;s21;s8s23;s9s18;s10s22;w11;s14s15;s8;s11;s24;s7s28;s9s26;s10s27;s11s25;d7;d8;d9;d10;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;/rC:8.4402,-4.8358,0;7.4557,-5.0113,0;8.7859,-3.8974,0;6.8103,-4.2407,0;8.1405,-3.1267,0;7.1494,-3.2945,0;5.8653,-1.7611,0;1.047,-5.1441,0;.999,-2.7504,0;3.4717,-1.8092,0;-3.601,-6.6027,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;6.5074,-2.5278,0;1.1236,-1.3417,0;4.3629,.2415,0;3.7209,1.0082,0;-1.1283,-5.6615,0;5.005,-.5251,0;-.3617,-5.0194,0;3.0788,1.7749,0;-1.895,-6.3035,0;.405,-4.3774,0;1.7656,-2.1083,0;4.2383,-1.1672,0;-3.7737,-5.6177,0;0,2.0104,0;2.032,-4.9714,0;-4.3677,-7.2447,0;2.4368,2.5415,0;4.8804,-1.9338,0;1.1717,-3.7354,0;2.5323,-1.4663,0;-2.6617,-6.9456,0;6.2083,-.8218,0;.7041,-6.0834,0;.0596,-2.4074,0;3.6443,-2.7942,0;8.7612,-5.2191,0;7.2849,-5.4813,0;9.2785,-3.8118,0;6.3181,-4.3285,0;8.3133,-2.6576,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;6.1241,-2.8488,0;6.8907,-2.2068,0;.7402,-1.6627,0;1.5069,-1.0206,0;3.9796,-.0795,0;4.7463,.5626,0;4.1042,1.3292,0;3.3376,.6872,0;-.8073,-6.0448,0;-1.4494,-5.2782,0;5.3883,-.2041,0;5.326,-.9085,0;-.6827,-4.6361,0;-.0407,-5.4028,0;2.6955,1.4539,0;3.4622,2.0959,0;-2.216,-5.9202,0;-1.574,-6.6869,0;.084,-3.9941,0;2.0867,-2.4917,0;3.9173,-.7838,0;-3.3904,-5.2967,0;0,2.5104,0;2.2035,-4.5017,0;2.353,-5.3547,0;-4.8374,-7.0732,0;-4.2814,-7.7372,0;1.9443,2.4552,0;2.6083,3.0112,0;4.7089,-2.4035,0;1.6413,-3.9068,0;2.4459,-.9738,0;-2.5753,-7.4381,0;
Duplicates	CHEMBL5194321_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194321_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194321_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194321_s0_p0.sdf