CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104012_p0 (4132)

Formula C₁₈H₃₂N₈O₈

MW 488.5

InChIKey MTCLSNRSZVTJMH-OMPXJLSMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 34

Number_Rings 0

Number_Bonds 65

Rotat_Bonds 22

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 16

HB_Donor 9

HB_Acceptor 8

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 16

Lipinski_Violations 2

XLogP3 0

XLogP -6.55

logP -1.3626

PSA 281.42

MR 115.588

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -350.64899

PM7_Total_Energy_ev -6497.28972

PM7_Electronic_Energy_ev -60096.68258

PM7_Dipole_Debye 8.74003

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.244

PM7_LUMO_Energy_ev 0.658

PM7_COSMO_Area_square_ang 456.51

PM7_COSMO_Volue_cubic_ang 581.22

PM7_Electron_Affinity_ev -0.658

PM7_Ionization_Energy_ev 9.244

PM7_Energy_Gap_ev 9.902

PM7_Global_Hardness_ev 4.951

PM7_Global_Softness_ev 0.20197939810139365

PM7_Chemical_Potential_ev -4.293

PM7_Electronigativity_ev 4.293

PM7_Back_Donation_Energy_ev -1.23775

PM7_Electrophilicity_ev 1.861224904059786

OPENEYE_Name (4~{S})-4-[[2-[[(2~{S})-2-acetamido-5-guanidino-pentanoyl]amino]acetyl]amino]-5-[[(1~{S})-2-amino-1-(hydroxymethyl)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

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

Canonical_SMILES OC[C@@H](C(=O)N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)C)CCCN=C(N)N)CCC(=O)O

InChI 1/C18H32N8O8/c1-9(28)24-10(3-2-6-22-18(20)21)16(33)23-7-13(29)25-11(4-5-14(30)31)17(34)26-12(8-27)15(19)32/h10-12,27H,2-8H2,1H3,(H2,19,32)(H,23,33)(H,24,28)(H,25,29)(H,26,34)(H,30,31)(H4,20,21,22)/f/h23-26,30H,19-21H2

InChI_3D 1S/C18H32N8O8/c1-9(28)24-10(3-2-6-22-18(20)21)16(33)23-7-13(29)25-11(4-5-14(30)31)17(34)26-12(8-27)15(19)32/h10-12,27H,2-8H2,1H3,(H2,19,32)(H,23,33)(H,24,28)(H,25,29)(H,26,34)(H,30,31)(H4,20,21,22)/t10-,11-,12-/m0/s1

AuxInfo 1/1/N:8,12,13,11,10,14,9,15,1,17,18,16,2,6,3,4,5,7,20,21,22,19,23,24,25,26,34,27,28,32,33,29,30,31/E:(20,21)(30,31)/F:8,12,13,11,10,14,9,15,1,17,18,16,2,6,3,4,5,7,20,21,22,19,23,24,25,26,34,27,28,33,32,29,30,31/E:(20,21)/rA:66cCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s6;s10;;s12;s12;;s3s15;s4s13;s5s11;d7s14;s3;s7;s7;s4s9;s1s17;s2s18;s5s16;d1;d2;d3;d4;d5;d6;s6;s15;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s33;s34;/rC:;-5,0,0;-9,-1,0;-2.5,.866,0;-7.5,.866,0;-6.5,3.866,0;-.634,5.366,0;-.5,-.866,0;-4,0,0;-6.5,2.866,0;-6.5,1.866,0;-1.5,2.866,0;-1.5,1.866,0;-1.5,3.866,0;-9,1,0;-9,0,0;-1.5,.866,0;-6.5,.866,0;-1.5,4.866,0;-9.866,-1.5,0;-.634,6.366,0;.2321,4.866,0;-3,0,0;-.5,.866,0;-5.5,.866,0;-8,0,0;1,0,0;-5.5,-.866,0;-8.134,-1.5,0;-3,1.7321,0;-8,1.7321,0;-5.634,4.366,0;-7.366,4.366,0;-9,2,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-4,.5,0;-4,-.5,0;-6,2.866,0;-7,2.866,0;-6,1.866,0;-7,1.866,0;-2,2.866,0;-1,2.866,0;-1,1.866,0;-2,1.866,0;-2,3.866,0;-1,3.866,0;-9.5,1,0;-8.5,1,0;-9.5,0,0;-1.5,.366,0;-6.5,.366,0;-10.299,-1.25,0;-9.866,-2,0;-1.067,6.616,0;-.201,6.616,0;.6651,5.116,0;.2321,4.366,0;-2.75,-.433,0;-.25,1.299,0;-5.25,1.299,0;-7.75,-.433,0;-7.366,4.866,0;-9.433,2.25,0;

Duplicates CHEMBL104012_p0;CHEMBL104274_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104012_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104012_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104012_p0.sdf

Formula	C₁₈H₃₂N₈O₈
MW	488.5
InChIKey	MTCLSNRSZVTJMH-OMPXJLSMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	34
Number_Rings	0
Number_Bonds	65
Rotat_Bonds	22
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	16
HB_Donor	9
HB_Acceptor	8
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	16
Lipinski_Violations	2
XLogP3	0
XLogP	-6.55
logP	-1.3626
PSA	281.42
MR	115.588
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-350.64899
PM7_Total_Energy_ev	-6497.28972
PM7_Electronic_Energy_ev	-60096.68258
PM7_Dipole_Debye	8.74003
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.244
PM7_LUMO_Energy_ev	0.658
PM7_COSMO_Area_square_ang	456.51
PM7_COSMO_Volue_cubic_ang	581.22
PM7_Electron_Affinity_ev	-0.658
PM7_Ionization_Energy_ev	9.244
PM7_Energy_Gap_ev	9.902
PM7_Global_Hardness_ev	4.951
PM7_Global_Softness_ev	0.20197939810139365
PM7_Chemical_Potential_ev	-4.293
PM7_Electronigativity_ev	4.293
PM7_Back_Donation_Energy_ev	-1.23775
PM7_Electrophilicity_ev	1.861224904059786
OPENEYE_Name	(4~{S})-4-[[2-[[(2~{S})-2-acetamido-5-guanidino-pentanoyl]amino]acetyl]amino]-5-[[(1~{S})-2-amino-1-(hydroxymethyl)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	C(=O)(C)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N)CO)CCC(=O)O)CCCN=C(N)N
Canonical_SMILES	OC[C@@H](C(=O)N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)C)CCCN=C(N)N)CCC(=O)O
InChI	1/C18H32N8O8/c1-9(28)24-10(3-2-6-22-18(20)21)16(33)23-7-13(29)25-11(4-5-14(30)31)17(34)26-12(8-27)15(19)32/h10-12,27H,2-8H2,1H3,(H2,19,32)(H,23,33)(H,24,28)(H,25,29)(H,26,34)(H,30,31)(H4,20,21,22)/f/h23-26,30H,19-21H2
InChI_3D	1S/C18H32N8O8/c1-9(28)24-10(3-2-6-22-18(20)21)16(33)23-7-13(29)25-11(4-5-14(30)31)17(34)26-12(8-27)15(19)32/h10-12,27H,2-8H2,1H3,(H2,19,32)(H,23,33)(H,24,28)(H,25,29)(H,26,34)(H,30,31)(H4,20,21,22)/t10-,11-,12-/m0/s1
AuxInfo	1/1/N:8,12,13,11,10,14,9,15,1,17,18,16,2,6,3,4,5,7,20,21,22,19,23,24,25,26,34,27,28,32,33,29,30,31/E:(20,21)(30,31)/F:8,12,13,11,10,14,9,15,1,17,18,16,2,6,3,4,5,7,20,21,22,19,23,24,25,26,34,27,28,33,32,29,30,31/E:(20,21)/rA:66cCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s6;s10;;s12;s12;;s3s15;s4s13;s5s11;d7s14;s3;s7;s7;s4s9;s1s17;s2s18;s5s16;d1;d2;d3;d4;d5;d6;s6;s15;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s33;s34;/rC:;-5,0,0;-9,-1,0;-2.5,.866,0;-7.5,.866,0;-6.5,3.866,0;-.634,5.366,0;-.5,-.866,0;-4,0,0;-6.5,2.866,0;-6.5,1.866,0;-1.5,2.866,0;-1.5,1.866,0;-1.5,3.866,0;-9,1,0;-9,0,0;-1.5,.866,0;-6.5,.866,0;-1.5,4.866,0;-9.866,-1.5,0;-.634,6.366,0;.2321,4.866,0;-3,0,0;-.5,.866,0;-5.5,.866,0;-8,0,0;1,0,0;-5.5,-.866,0;-8.134,-1.5,0;-3,1.7321,0;-8,1.7321,0;-5.634,4.366,0;-7.366,4.366,0;-9,2,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-4,.5,0;-4,-.5,0;-6,2.866,0;-7,2.866,0;-6,1.866,0;-7,1.866,0;-2,2.866,0;-1,2.866,0;-1,1.866,0;-2,1.866,0;-2,3.866,0;-1,3.866,0;-9.5,1,0;-8.5,1,0;-9.5,0,0;-1.5,.366,0;-6.5,.366,0;-10.299,-1.25,0;-9.866,-2,0;-1.067,6.616,0;-.201,6.616,0;.6651,5.116,0;.2321,4.366,0;-2.75,-.433,0;-.25,1.299,0;-5.25,1.299,0;-7.75,-.433,0;-7.366,4.866,0;-9.433,2.25,0;
Duplicates	CHEMBL104012_p0;CHEMBL104274_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104012_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104012_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104012_p0.sdf