CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187752_s0_p0 (2529687)

Formula C₂₇H₄₇N₉O₄

MW 561.73

InChIKey QQSKJRPQUZISLG-PWOJFAPANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 40

Number_Rings 1

Number_Bonds 87

Rotat_Bonds 25

Unbranched_Chain 6

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 -0.74

logP 3.5447

PSA 244.33

MR 153.975

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.36298

PM7_Total_Energy_ev -6809.72869

PM7_Electronic_Energy_ev -71445.27165

PM7_Dipole_Debye 8.53818

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.948

PM7_LUMO_Energy_ev 0.052

PM7_COSMO_Area_square_ang 601.34

PM7_COSMO_Volue_cubic_ang 752.07

PM7_Electron_Affinity_ev -0.052

PM7_Ionization_Energy_ev 8.948

PM7_Energy_Gap_ev 9

PM7_Global_Hardness_ev 4.5

PM7_Global_Softness_ev 0.2222222222222222

PM7_Chemical_Potential_ev -4.448

PM7_Electronigativity_ev 4.448

PM7_Back_Donation_Energy_ev -1.125

PM7_Electrophilicity_ev 2.1983004444444445

OPENEYE_Name (2~{S})-7-amino-2-[[(2~{S})-6-amino-2-[(2-phenylacetyl)amino]hexanoyl]amino]-~{N}-[(1~{S})-1-carbamoyl-4-guanidino-butyl]heptanamide

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

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

InChI 1/C27H47N9O4/c28-15-7-2-5-12-22(26(40)35-20(24(30)38)14-9-17-33-27(31)32)36-25(39)21(13-6-8-16-29)34-23(37)18-19-10-3-1-4-11-19/h1,3-4,10-11,20-22H,2,5-9,12-18,28-29H2,(H2,30,38)(H,34,37)(H,35,40)(H,36,39)(H4,31,32,33)/f/h31,33-36H,30,32H2

InChI_3D 1S/C27H47N9O4/c28-15-7-2-5-12-22(26(40)35-20(24(30)38)14-9-17-33-27(31)32)36-25(39)21(13-6-8-16-29)34-23(37)18-19-10-3-1-4-11-19/h1,3-4,10-11,20-22H,2,5-9,12-18,28-29H2,(H2,30,38)(H,34,37)(H,35,40)(H,36,39)(H4,31,32,33)/t20-,21-,22-/m0/s1

AuxInfo 1/1/N:1,13,2,3,14,15,16,17,18,4,5,19,20,21,22,23,24,12,6,25,27,26,7,8,10,9,11,31,32,29,28,30,36,33,34,35,37,38,40,39/E:(3,4)(10,11)(31,32)/F:m/E:(3,4)(10,11)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s6s7;;s13;;s13;s15;;s14;s15;s18;s16;s17;s18;s8s21;s9s19;s10s20;w11;s8;s11;s22;s23;s7s27;s9s25;s10s26;s11s24;d7;d8;d9;d10;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;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;-5.366,5.3764,0;-4.366,5.3764,0;.134,6.5104,0;-6.366,5.3764,0;.134,7.5104,0;-3.2321,9.8764,0;-3.366,5.3764,0;.134,5.5104,0;-3.2321,8.8764,0;-7.366,5.3764,0;.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;-8.366,5.3764,0;.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;-.5,3.0104,0;.5,3.0104,0;-5.366,4.8764,0;-5.366,5.8764,0;-4.366,5.8764,0;-4.366,4.8764,0;-.366,6.5104,0;.634,6.5104,0;-6.366,4.8764,0;-6.366,5.8764,0;-.366,7.5104,0;.634,7.5104,0;-2.7321,9.8764,0;-3.7321,9.8764,0;-2.866,5.3764,0;-3.366,4.8764,0;.134,5.0104,0;.634,5.5104,0;-3.2321,8.3764,0;-2.7321,8.8764,0;-7.366,4.8764,0;-7.366,5.8764,0;-.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;-8.616,4.9434,0;-8.616,5.8094,0;-.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 CHEMBL5187752_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187752_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187752_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187752_s0_p0.sdf

Formula	C₂₇H₄₇N₉O₄
MW	561.73
InChIKey	QQSKJRPQUZISLG-PWOJFAPANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	40
Number_Rings	1
Number_Bonds	87
Rotat_Bonds	25
Unbranched_Chain	6
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	-0.74
logP	3.5447
PSA	244.33
MR	153.975
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.36298
PM7_Total_Energy_ev	-6809.72869
PM7_Electronic_Energy_ev	-71445.27165
PM7_Dipole_Debye	8.53818
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.948
PM7_LUMO_Energy_ev	0.052
PM7_COSMO_Area_square_ang	601.34
PM7_COSMO_Volue_cubic_ang	752.07
PM7_Electron_Affinity_ev	-0.052
PM7_Ionization_Energy_ev	8.948
PM7_Energy_Gap_ev	9
PM7_Global_Hardness_ev	4.5
PM7_Global_Softness_ev	0.2222222222222222
PM7_Chemical_Potential_ev	-4.448
PM7_Electronigativity_ev	4.448
PM7_Back_Donation_Energy_ev	-1.125
PM7_Electrophilicity_ev	2.1983004444444445
OPENEYE_Name	(2~{S})-7-amino-2-[[(2~{S})-6-amino-2-[(2-phenylacetyl)amino]hexanoyl]amino]-~{N}-[(1~{S})-1-carbamoyl-4-guanidino-butyl]heptanamide
SMILES	c1ccc(cc1)CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CCCNC(=N)N)CCCCCN)CCCCN
Canonical_SMILES	NCCCCC[C@@H](C(=O)N[C@H](C(=O)N)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)Cc1ccccc1)CCCCN
InChI	1/C27H47N9O4/c28-15-7-2-5-12-22(26(40)35-20(24(30)38)14-9-17-33-27(31)32)36-25(39)21(13-6-8-16-29)34-23(37)18-19-10-3-1-4-11-19/h1,3-4,10-11,20-22H,2,5-9,12-18,28-29H2,(H2,30,38)(H,34,37)(H,35,40)(H,36,39)(H4,31,32,33)/f/h31,33-36H,30,32H2
InChI_3D	1S/C27H47N9O4/c28-15-7-2-5-12-22(26(40)35-20(24(30)38)14-9-17-33-27(31)32)36-25(39)21(13-6-8-16-29)34-23(37)18-19-10-3-1-4-11-19/h1,3-4,10-11,20-22H,2,5-9,12-18,28-29H2,(H2,30,38)(H,34,37)(H,35,40)(H,36,39)(H4,31,32,33)/t20-,21-,22-/m0/s1
AuxInfo	1/1/N:1,13,2,3,14,15,16,17,18,4,5,19,20,21,22,23,24,12,6,25,27,26,7,8,10,9,11,31,32,29,28,30,36,33,34,35,37,38,40,39/E:(3,4)(10,11)(31,32)/F:m/E:(3,4)(10,11)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s6s7;;s13;;s13;s15;;s14;s15;s18;s16;s17;s18;s8s21;s9s19;s10s20;w11;s8;s11;s22;s23;s7s27;s9s25;s10s26;s11s24;d7;d8;d9;d10;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;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;-5.366,5.3764,0;-4.366,5.3764,0;.134,6.5104,0;-6.366,5.3764,0;.134,7.5104,0;-3.2321,9.8764,0;-3.366,5.3764,0;.134,5.5104,0;-3.2321,8.8764,0;-7.366,5.3764,0;.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;-8.366,5.3764,0;.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;-.5,3.0104,0;.5,3.0104,0;-5.366,4.8764,0;-5.366,5.8764,0;-4.366,5.8764,0;-4.366,4.8764,0;-.366,6.5104,0;.634,6.5104,0;-6.366,4.8764,0;-6.366,5.8764,0;-.366,7.5104,0;.634,7.5104,0;-2.7321,9.8764,0;-3.7321,9.8764,0;-2.866,5.3764,0;-3.366,4.8764,0;.134,5.0104,0;.634,5.5104,0;-3.2321,8.3764,0;-2.7321,8.8764,0;-7.366,4.8764,0;-7.366,5.8764,0;-.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;-8.616,4.9434,0;-8.616,5.8094,0;-.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	CHEMBL5187752_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187752_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187752_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187752_s0_p0.sdf