CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104012_p7 (4133)

Formula C₁₈H₃₂N₈O₈

MW 488.5

InChIKey MTCLSNRSZVTJMH-KHUNKZKPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 34

Number_Rings 0

Number_Bonds 66

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 -5.84

logP -1.1484

PSA 292.91

MR 116.55

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -378.34928

PM7_Total_Energy_ev -6497.89452

PM7_Electronic_Energy_ev -62855.19467

PM7_Dipole_Debye 6.87081

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.569

PM7_LUMO_Energy_ev 0.339

PM7_COSMO_Area_square_ang 426.61

PM7_COSMO_Volue_cubic_ang 566.19

PM7_Electron_Affinity_ev -0.339

PM7_Ionization_Energy_ev 9.569

PM7_Energy_Gap_ev 9.908

PM7_Global_Hardness_ev 4.954

PM7_Global_Softness_ev 0.20185708518368994

PM7_Chemical_Potential_ev -4.615

PM7_Electronigativity_ev 4.615

PM7_Back_Donation_Energy_ev -1.2385

PM7_Electrophilicity_ev 2.1495988090431974

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

SMILES C(=O)(C)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N)CO)CCC(=O)[O-])CCC[NH+]=C(N)N

Canonical_SMILES OC[C@@H](C(=O)N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)C)CCC[NH]=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/h22-26H,19-21H2

InChI_3D 1S/C18H33N8O8/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/h10-12,22,27H,2-8,20-21H2,1H3,(H2,19,32)(H,23,33)(H,24,28)(H,25,29)(H,26,34)(H,30,31)/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:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCN+NNNNNNNOOOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;s19;/rC:;-5,0,0;-9,-1,0;-2.5,.866,0;-7.5,.866,0;-6.5,3.866,0;-2.366,5.366,0;-.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;-2.366,6.366,0;-3.2321,4.866,0;-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;-1,2.866,0;-2,2.866,0;-2,1.866,0;-1,1.866,0;-1,3.866,0;-2,3.866,0;-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;-1.933,6.616,0;-2.799,6.616,0;-3.6651,5.116,0;-3.2321,4.366,0;-2.75,-.433,0;-.25,1.299,0;-5.25,1.299,0;-7.75,-.433,0;-9.433,2.25,0;-1.067,5.116,0;

Duplicates CHEMBL104012_p7;CHEMBL104274_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104012_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104012_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104012_p7.sdf

Formula	C₁₈H₃₂N₈O₈
MW	488.5
InChIKey	MTCLSNRSZVTJMH-KHUNKZKPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	34
Number_Rings	0
Number_Bonds	66
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	-5.84
logP	-1.1484
PSA	292.91
MR	116.55
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-378.34928
PM7_Total_Energy_ev	-6497.89452
PM7_Electronic_Energy_ev	-62855.19467
PM7_Dipole_Debye	6.87081
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.569
PM7_LUMO_Energy_ev	0.339
PM7_COSMO_Area_square_ang	426.61
PM7_COSMO_Volue_cubic_ang	566.19
PM7_Electron_Affinity_ev	-0.339
PM7_Ionization_Energy_ev	9.569
PM7_Energy_Gap_ev	9.908
PM7_Global_Hardness_ev	4.954
PM7_Global_Softness_ev	0.20185708518368994
PM7_Chemical_Potential_ev	-4.615
PM7_Electronigativity_ev	4.615
PM7_Back_Donation_Energy_ev	-1.2385
PM7_Electrophilicity_ev	2.1495988090431974
OPENEYE_Name	(4~{S})-4-[[2-[[(2~{S})-2-acetamido-5-(diaminomethyleneammonio)pentanoyl]amino]acetyl]amino]-5-[[(1~{S})-2-amino-1-(hydroxymethyl)-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	C(=O)(C)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N)CO)CCC(=O)[O-])CCC[NH+]=C(N)N
Canonical_SMILES	OC[C@@H](C(=O)N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)C)CCC[NH]=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/h22-26H,19-21H2
InChI_3D	1S/C18H33N8O8/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/h10-12,22,27H,2-8,20-21H2,1H3,(H2,19,32)(H,23,33)(H,24,28)(H,25,29)(H,26,34)(H,30,31)/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:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCN+NNNNNNNOOOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;s19;/rC:;-5,0,0;-9,-1,0;-2.5,.866,0;-7.5,.866,0;-6.5,3.866,0;-2.366,5.366,0;-.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;-2.366,6.366,0;-3.2321,4.866,0;-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;-1,2.866,0;-2,2.866,0;-2,1.866,0;-1,1.866,0;-1,3.866,0;-2,3.866,0;-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;-1.933,6.616,0;-2.799,6.616,0;-3.6651,5.116,0;-3.2321,4.366,0;-2.75,-.433,0;-.25,1.299,0;-5.25,1.299,0;-7.75,-.433,0;-9.433,2.25,0;-1.067,5.116,0;
Duplicates	CHEMBL104012_p7;CHEMBL104274_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104012_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104012_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104012_p7.sdf