CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107108_p0 (7553)

Formula C₁₅H₂₈N₈O₆

MW 416.44

InChIKey GQGHVVIOZKRIJA-KQMRIDRQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 0

Number_Bonds 56

Rotat_Bonds 18

Unbranched_Chain 4

Chiral_Centers 2

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 -8.93

logP -0.5915

PSA 258.11

MR 99.7105

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -252.11116

PM7_Total_Energy_ev -5483.90225

PM7_Electronic_Energy_ev -42428.86359

PM7_Dipole_Debye 7.52803

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.079

PM7_LUMO_Energy_ev 0.458

PM7_COSMO_Area_square_ang 459

PM7_COSMO_Volue_cubic_ang 501.17

PM7_Electron_Affinity_ev -0.458

PM7_Ionization_Energy_ev 9.079

PM7_Energy_Gap_ev 9.537

PM7_Global_Hardness_ev 4.7685

PM7_Global_Softness_ev 0.2097095522701059

PM7_Chemical_Potential_ev -4.3105

PM7_Electronigativity_ev 4.3105

PM7_Back_Donation_Energy_ev -1.192125

PM7_Electrophilicity_ev 1.9482447572611932

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

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

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

InChI 1/C15H28N8O6/c16-6-11(25)22-8(3-4-10(17)24)13(27)21-7-12(26)23-9(14(28)29)2-1-5-20-15(18)19/h8-9H,1-7,16H2,(H2,17,24)(H,21,27)(H,22,25)(H,23,26)(H,28,29)(H4,18,19,20)/f/h21-23,28H,17-19H2

InChI_3D 1S/C15H28N8O6/c16-6-11(25)22-8(3-4-10(17)24)13(27)21-7-12(26)23-9(14(28)29)2-1-5-20-15(18)19/h8-9H,1-7,16H2,(H2,17,24)(H,21,27)(H,22,25)(H,23,26)(H,28,29)(H4,18,19,20)/t8-,9-/m0/s1

AuxInfo 1/1/N:11,12,10,7,13,8,9,14,15,1,2,3,4,5,6,20,17,18,19,16,21,22,23,24,25,26,27,28,29/E:(18,19)(28,29)/F:11,12,10,7,13,8,9,14,15,1,2,3,4,5,6,20,17,18,19,16,21,22,23,24,25,26,27,29,28/E:(18,19)/rA:57cCCCCCCCCCCCCCCCNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s7;;s11;s11;s4s10;s5s12;d6s13;s1;s6;s6;s8;s4s9;s2s14;s3s15;d1;d2;d3;d4;d5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s29;/rC:;-1.866,-2.9641,0;-4.4641,1.2679,0;-2.7321,-.7321,0;-4.8301,3.634,0;-9.6603,4.2679,0;-.5,-.866,0;-2.366,-3.8301,0;-3.5981,.7679,0;-1,-1.7321,0;-7.0622,3.7679,0;-6.1962,3.2679,0;-7.9282,4.2679,0;-1.866,-1.2321,0;-5.3301,2.7679,0;-8.7942,4.7679,0;-.5,.866,0;-10.5263,4.7679,0;-9.6603,3.2679,0;-2.866,-4.6962,0;-2.7321,.2679,0;-2.366,-2.0981,0;-4.4641,2.2679,0;1,0,0;-.866,-2.9641,0;-5.3301,.7679,0;-3.5981,-1.2321,0;-5.3301,4.5,0;-3.8301,3.634,0;-.933,-.616,0;-.067,-1.116,0;-2.799,-3.5801,0;-1.933,-4.0801,0;-3.8481,.3349,0;-3.3481,1.201,0;-1.25,-2.1651,0;-.567,-1.9821,0;-6.8122,4.201,0;-7.3122,3.3349,0;-6.4462,2.8349,0;-5.9462,3.701,0;-7.6782,4.701,0;-8.1782,3.8349,0;-1.616,-.799,0;-5.5801,2.3349,0;-.25,1.299,0;-1,.866,0;-10.5263,5.2679,0;-10.9593,4.5179,0;-10.0933,3.0179,0;-9.2272,3.0179,0;-3.366,-4.6962,0;-2.616,-5.1292,0;-2.299,.5179,0;-2.866,-2.0981,0;-4.0311,2.5179,0;-3.5801,4.067,0;

Duplicates CHEMBL107108_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107108_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107108_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107108_p0.sdf

Formula	C₁₅H₂₈N₈O₆
MW	416.44
InChIKey	GQGHVVIOZKRIJA-KQMRIDRQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	0
Number_Bonds	56
Rotat_Bonds	18
Unbranched_Chain	4
Chiral_Centers	2
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	-8.93
logP	-0.5915
PSA	258.11
MR	99.7105
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-252.11116
PM7_Total_Energy_ev	-5483.90225
PM7_Electronic_Energy_ev	-42428.86359
PM7_Dipole_Debye	7.52803
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.079
PM7_LUMO_Energy_ev	0.458
PM7_COSMO_Area_square_ang	459
PM7_COSMO_Volue_cubic_ang	501.17
PM7_Electron_Affinity_ev	-0.458
PM7_Ionization_Energy_ev	9.079
PM7_Energy_Gap_ev	9.537
PM7_Global_Hardness_ev	4.7685
PM7_Global_Softness_ev	0.2097095522701059
PM7_Chemical_Potential_ev	-4.3105
PM7_Electronigativity_ev	4.3105
PM7_Back_Donation_Energy_ev	-1.192125
PM7_Electrophilicity_ev	1.9482447572611932
OPENEYE_Name	(2~{S})-2-[[2-[[(2~{S})-5-amino-2-[(2-aminoacetyl)amino]-5-oxo-pentanoyl]amino]acetyl]amino]-5-guanidino-pentanoic acid
SMILES	C(=O)(CCC(C(=O)NCC(=O)NC(C(=O)O)CCCN=C(N)N)NC(=O)CN)N
Canonical_SMILES	NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)O)CCCN=C(N)N)CCC(=O)N
InChI	1/C15H28N8O6/c16-6-11(25)22-8(3-4-10(17)24)13(27)21-7-12(26)23-9(14(28)29)2-1-5-20-15(18)19/h8-9H,1-7,16H2,(H2,17,24)(H,21,27)(H,22,25)(H,23,26)(H,28,29)(H4,18,19,20)/f/h21-23,28H,17-19H2
InChI_3D	1S/C15H28N8O6/c16-6-11(25)22-8(3-4-10(17)24)13(27)21-7-12(26)23-9(14(28)29)2-1-5-20-15(18)19/h8-9H,1-7,16H2,(H2,17,24)(H,21,27)(H,22,25)(H,23,26)(H,28,29)(H4,18,19,20)/t8-,9-/m0/s1
AuxInfo	1/1/N:11,12,10,7,13,8,9,14,15,1,2,3,4,5,6,20,17,18,19,16,21,22,23,24,25,26,27,28,29/E:(18,19)(28,29)/F:11,12,10,7,13,8,9,14,15,1,2,3,4,5,6,20,17,18,19,16,21,22,23,24,25,26,27,29,28/E:(18,19)/rA:57cCCCCCCCCCCCCCCCNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s7;;s11;s11;s4s10;s5s12;d6s13;s1;s6;s6;s8;s4s9;s2s14;s3s15;d1;d2;d3;d4;d5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s29;/rC:;-1.866,-2.9641,0;-4.4641,1.2679,0;-2.7321,-.7321,0;-4.8301,3.634,0;-9.6603,4.2679,0;-.5,-.866,0;-2.366,-3.8301,0;-3.5981,.7679,0;-1,-1.7321,0;-7.0622,3.7679,0;-6.1962,3.2679,0;-7.9282,4.2679,0;-1.866,-1.2321,0;-5.3301,2.7679,0;-8.7942,4.7679,0;-.5,.866,0;-10.5263,4.7679,0;-9.6603,3.2679,0;-2.866,-4.6962,0;-2.7321,.2679,0;-2.366,-2.0981,0;-4.4641,2.2679,0;1,0,0;-.866,-2.9641,0;-5.3301,.7679,0;-3.5981,-1.2321,0;-5.3301,4.5,0;-3.8301,3.634,0;-.933,-.616,0;-.067,-1.116,0;-2.799,-3.5801,0;-1.933,-4.0801,0;-3.8481,.3349,0;-3.3481,1.201,0;-1.25,-2.1651,0;-.567,-1.9821,0;-6.8122,4.201,0;-7.3122,3.3349,0;-6.4462,2.8349,0;-5.9462,3.701,0;-7.6782,4.701,0;-8.1782,3.8349,0;-1.616,-.799,0;-5.5801,2.3349,0;-.25,1.299,0;-1,.866,0;-10.5263,5.2679,0;-10.9593,4.5179,0;-10.0933,3.0179,0;-9.2272,3.0179,0;-3.366,-4.6962,0;-2.616,-5.1292,0;-2.299,.5179,0;-2.866,-2.0981,0;-4.0311,2.5179,0;-3.5801,4.067,0;
Duplicates	CHEMBL107108_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107108_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107108_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107108_p0.sdf