CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107119_p0 (7566)

Formula C₁₆H₃₀N₈O₆

MW 430.46

InChIKey AEZOASMPUUKSOB-AOEMBUKPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 30

Number_Rings 0

Number_Bonds 59

Rotat_Bonds 18

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 14

HB_Donor 8

HB_Acceptor 6

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -8.39

logP -0.203

PSA 258.11

MR 104.517

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -259.97379

PM7_Total_Energy_ev -5633.95279

PM7_Electronic_Energy_ev -45567.86725

PM7_Dipole_Debye 6.90015

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.052

PM7_LUMO_Energy_ev 0.508

PM7_COSMO_Area_square_ang 470.29

PM7_COSMO_Volue_cubic_ang 524.93

PM7_Electron_Affinity_ev -0.508

PM7_Ionization_Energy_ev 9.052

PM7_Energy_Gap_ev 9.56

PM7_Global_Hardness_ev 4.78

PM7_Global_Softness_ev 0.20920502092050208

PM7_Chemical_Potential_ev -4.272

PM7_Electronigativity_ev 4.272

PM7_Back_Donation_Energy_ev -1.195

PM7_Electrophilicity_ev 1.9089941422594143

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-[[(2~{S})-5-amino-2-[(2-aminoacetyl)amino]-5-oxo-pentanoyl]amino]propanoyl]amino]-5-guanidino-pentanoic acid

SMILES C(=O)(CCC(C(=O)NC(C(=O)NC(C(=O)O)CCCN=C(N)N)C)NC(=O)CN)N

Canonical_SMILES NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCN=C(N)N)C)CCC(=O)N

InChI 1/C16H30N8O6/c1-8(13(27)24-10(15(29)30)3-2-6-21-16(19)20)22-14(28)9(4-5-11(18)25)23-12(26)7-17/h8-10H,2-7,17H2,1H3,(H2,18,25)(H,22,28)(H,23,26)(H,24,27)(H,29,30)(H4,19,20,21)/f/h22-24,29H,18-20H2

InChI_3D 1S/C16H30N8O6/c1-8(13(27)24-10(15(29)30)3-2-6-21-16(19)20)22-14(28)9(4-5-11(18)25)23-12(26)7-17/h8-10H,2-7,17H2,1H3,(H2,18,25)(H,22,28)(H,23,26)(H,24,27)(H,29,30)(H4,19,20,21)/t8-,9-,10-/m0/s1

AuxInfo 1/1/N:7,11,12,10,8,13,9,15,14,16,1,2,4,3,5,6,21,18,19,20,17,23,22,24,25,26,28,27,29,30/E:(19,20)(29,30)/F:7,11,12,10,8,13,9,15,14,16,1,2,4,3,5,6,21,18,19,20,17,23,22,24,25,26,28,27,30,29/E:(19,20)/rA:60cCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s8;;s11;s11;s3s10;s4s7;s5s12;d6s13;s1;s6;s6;s9;s2s14;s3s15;s4s16;d1;d2;d3;d4;d5;s5;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s30;/rC:;-1.634,-3.0981,0;.7321,-2.7321,0;2.9641,-1.866,0;4.9641,-.134,0;8.7942,-2.5,0;1.9641,-3.5981,0;-.5,-.866,0;-2.134,-3.9641,0;-1,-1.7321,0;6.1962,-2,0;5.3301,-1.5,0;7.0622,-2.5,0;-.134,-2.2321,0;2.4641,-2.7321,0;4.4641,-1,0;7.9282,-3,0;-.5,.866,0;9.6603,-3,0;8.7942,-1.5,0;-2.634,-4.8301,0;-.634,-3.0981,0;1.5981,-2.2321,0;3.9641,-1.866,0;1,0,0;-2.134,-2.2321,0;.7321,-3.7321,0;2.4641,-1,0;4.4641,.732,0;5.9641,-.134,0;2.3971,-3.8481,0;1.5311,-3.3481,0;1.7141,-4.0311,0;-.067,-1.116,0;-.933,-.616,0;-2.567,-3.7141,0;-1.701,-4.2141,0;-1.433,-1.4821,0;-1.25,-2.1651,0;5.9462,-2.433,0;6.4462,-1.567,0;5.5801,-1.067,0;5.0801,-1.933,0;6.8122,-2.933,0;7.3122,-2.067,0;.116,-1.799,0;2.8971,-2.9821,0;4.0311,-.75,0;-.25,1.299,0;-1,.866,0;9.6603,-3.5,0;10.0933,-2.75,0;9.2272,-1.25,0;8.3612,-1.25,0;-3.134,-4.8301,0;-2.384,-5.2631,0;-.384,-3.5311,0;1.5981,-1.7321,0;4.2141,-2.299,0;6.2141,.299,0;

Duplicates CHEMBL107119_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107119_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107119_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107119_p0.sdf

Formula	C₁₆H₃₀N₈O₆
MW	430.46
InChIKey	AEZOASMPUUKSOB-AOEMBUKPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	30
Number_Rings	0
Number_Bonds	59
Rotat_Bonds	18
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	14
HB_Donor	8
HB_Acceptor	6
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-8.39
logP	-0.203
PSA	258.11
MR	104.517
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-259.97379
PM7_Total_Energy_ev	-5633.95279
PM7_Electronic_Energy_ev	-45567.86725
PM7_Dipole_Debye	6.90015
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.052
PM7_LUMO_Energy_ev	0.508
PM7_COSMO_Area_square_ang	470.29
PM7_COSMO_Volue_cubic_ang	524.93
PM7_Electron_Affinity_ev	-0.508
PM7_Ionization_Energy_ev	9.052
PM7_Energy_Gap_ev	9.56
PM7_Global_Hardness_ev	4.78
PM7_Global_Softness_ev	0.20920502092050208
PM7_Chemical_Potential_ev	-4.272
PM7_Electronigativity_ev	4.272
PM7_Back_Donation_Energy_ev	-1.195
PM7_Electrophilicity_ev	1.9089941422594143
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[(2~{S})-5-amino-2-[(2-aminoacetyl)amino]-5-oxo-pentanoyl]amino]propanoyl]amino]-5-guanidino-pentanoic acid
SMILES	C(=O)(CCC(C(=O)NC(C(=O)NC(C(=O)O)CCCN=C(N)N)C)NC(=O)CN)N
Canonical_SMILES	NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCN=C(N)N)C)CCC(=O)N
InChI	1/C16H30N8O6/c1-8(13(27)24-10(15(29)30)3-2-6-21-16(19)20)22-14(28)9(4-5-11(18)25)23-12(26)7-17/h8-10H,2-7,17H2,1H3,(H2,18,25)(H,22,28)(H,23,26)(H,24,27)(H,29,30)(H4,19,20,21)/f/h22-24,29H,18-20H2
InChI_3D	1S/C16H30N8O6/c1-8(13(27)24-10(15(29)30)3-2-6-21-16(19)20)22-14(28)9(4-5-11(18)25)23-12(26)7-17/h8-10H,2-7,17H2,1H3,(H2,18,25)(H,22,28)(H,23,26)(H,24,27)(H,29,30)(H4,19,20,21)/t8-,9-,10-/m0/s1
AuxInfo	1/1/N:7,11,12,10,8,13,9,15,14,16,1,2,4,3,5,6,21,18,19,20,17,23,22,24,25,26,28,27,29,30/E:(19,20)(29,30)/F:7,11,12,10,8,13,9,15,14,16,1,2,4,3,5,6,21,18,19,20,17,23,22,24,25,26,28,27,30,29/E:(19,20)/rA:60cCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s8;;s11;s11;s3s10;s4s7;s5s12;d6s13;s1;s6;s6;s9;s2s14;s3s15;s4s16;d1;d2;d3;d4;d5;s5;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s30;/rC:;-1.634,-3.0981,0;.7321,-2.7321,0;2.9641,-1.866,0;4.9641,-.134,0;8.7942,-2.5,0;1.9641,-3.5981,0;-.5,-.866,0;-2.134,-3.9641,0;-1,-1.7321,0;6.1962,-2,0;5.3301,-1.5,0;7.0622,-2.5,0;-.134,-2.2321,0;2.4641,-2.7321,0;4.4641,-1,0;7.9282,-3,0;-.5,.866,0;9.6603,-3,0;8.7942,-1.5,0;-2.634,-4.8301,0;-.634,-3.0981,0;1.5981,-2.2321,0;3.9641,-1.866,0;1,0,0;-2.134,-2.2321,0;.7321,-3.7321,0;2.4641,-1,0;4.4641,.732,0;5.9641,-.134,0;2.3971,-3.8481,0;1.5311,-3.3481,0;1.7141,-4.0311,0;-.067,-1.116,0;-.933,-.616,0;-2.567,-3.7141,0;-1.701,-4.2141,0;-1.433,-1.4821,0;-1.25,-2.1651,0;5.9462,-2.433,0;6.4462,-1.567,0;5.5801,-1.067,0;5.0801,-1.933,0;6.8122,-2.933,0;7.3122,-2.067,0;.116,-1.799,0;2.8971,-2.9821,0;4.0311,-.75,0;-.25,1.299,0;-1,.866,0;9.6603,-3.5,0;10.0933,-2.75,0;9.2272,-1.25,0;8.3612,-1.25,0;-3.134,-4.8301,0;-2.384,-5.2631,0;-.384,-3.5311,0;1.5981,-1.7321,0;4.2141,-2.299,0;6.2141,.299,0;
Duplicates	CHEMBL107119_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107119_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107119_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107119_p0.sdf