CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104018_p0 (4137)

Formula C₁₇H₃₀N₆O₈

MW 446.46

InChIKey IHEZVPJOSMMPEI-PNXNXRGJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 0

Number_Bonds 60

Rotat_Bonds 21

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 14

HB_Donor 8

HB_Acceptor 8

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -4.42

logP -1.3776

PSA 243.04

MR 104.388

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -366.69941

PM7_Total_Energy_ev -5975.43604

PM7_Electronic_Energy_ev -48271.00583

PM7_Dipole_Debye 8.38624

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.487

PM7_LUMO_Energy_ev 0.218

PM7_COSMO_Area_square_ang 469.78

PM7_COSMO_Volue_cubic_ang 524.06

PM7_Electron_Affinity_ev -0.218

PM7_Ionization_Energy_ev 9.487

PM7_Energy_Gap_ev 9.705

PM7_Global_Hardness_ev 4.8525

PM7_Global_Softness_ev 0.20607934054611024

PM7_Chemical_Potential_ev -4.6345

PM7_Electronigativity_ev 4.6345

PM7_Back_Donation_Energy_ev -1.213125

PM7_Electrophilicity_ev 2.213146857290057

OPENEYE_Name (3~{S})-3-[[2-[[(2~{S})-2-acetamido-6-amino-hexanoyl]amino]acetyl]amino]-4-[[(1~{S})-2-amino-1-(hydroxymethyl)-2-oxo-ethyl]amino]-4-oxo-butanoic acid

SMILES C(=O)(C)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N)CO)CC(=O)O)CCCCN

Canonical_SMILES NCCCC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N)CO)CC(=O)O)NC(=O)C

InChI 1/C17H30N6O8/c1-9(25)21-10(4-2-3-5-18)16(30)20-7-13(26)22-11(6-14(27)28)17(31)23-12(8-24)15(19)29/h10-12,24H,2-8,18H2,1H3,(H2,19,29)(H,20,30)(H,21,25)(H,22,26)(H,23,31)(H,27,28)/f/h20-23,27H,19H2

InChI_3D 1S/C17H30N6O8/c1-9(25)21-10(4-2-3-5-18)16(30)20-7-13(26)22-11(6-14(27)28)17(31)23-12(8-24)15(19)29/h10-12,24H,2-8,18H2,1H3,(H2,19,29)(H,20,30)(H,21,25)(H,22,26)(H,23,31)(H,27,28)/t10-,11-,12-/m0/s1

AuxInfo 1/1/N:7,10,11,12,13,9,8,14,1,16,17,15,2,6,3,4,5,19,18,20,21,22,23,31,24,25,29,30,26,27,28/E:(27,28)/F:7,10,11,12,13,9,8,14,1,16,17,15,2,6,3,4,5,19,18,20,21,22,23,31,24,25,30,29,26,27,28/rA:61cCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s6;;s10;s10;s11;;s3s14;s4s12;s5s9;s3;s13;s4s8;s1s16;s2s17;s5s15;d1;d2;d3;d4;d5;d6;s6;s14;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s19;s19;s20;s21;s22;s23;s30;s31;/rC:;-5,0,0;-9,-1,0;-2.5,.866,0;-7.5,.866,0;-6.5,2.866,0;-.5,-.866,0;-4,0,0;-6.5,1.866,0;-1.5,2.866,0;-1.5,3.866,0;-1.5,1.866,0;-1.5,4.866,0;-9,1,0;-9,0,0;-1.5,.866,0;-6.5,.866,0;-9.866,-1.5,0;-1.5,5.866,0;-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;-5.634,3.366,0;-7.366,3.366,0;-9,2,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-4,.5,0;-4,-.5,0;-6,1.866,0;-7,1.866,0;-1,2.866,0;-2,2.866,0;-2,3.866,0;-1,3.866,0;-1,1.866,0;-2,1.866,0;-2,4.866,0;-1,4.866,0;-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;-1.933,6.116,0;-1.067,6.116,0;-2.75,-.433,0;-.25,1.299,0;-5.25,1.299,0;-7.75,-.433,0;-7.366,3.866,0;-9.433,2.25,0;

Duplicates CHEMBL104018_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104018_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104018_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104018_p0.sdf

Formula	C₁₇H₃₀N₆O₈
MW	446.46
InChIKey	IHEZVPJOSMMPEI-PNXNXRGJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	0
Number_Bonds	60
Rotat_Bonds	21
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	14
HB_Donor	8
HB_Acceptor	8
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-4.42
logP	-1.3776
PSA	243.04
MR	104.388
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-366.69941
PM7_Total_Energy_ev	-5975.43604
PM7_Electronic_Energy_ev	-48271.00583
PM7_Dipole_Debye	8.38624
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.487
PM7_LUMO_Energy_ev	0.218
PM7_COSMO_Area_square_ang	469.78
PM7_COSMO_Volue_cubic_ang	524.06
PM7_Electron_Affinity_ev	-0.218
PM7_Ionization_Energy_ev	9.487
PM7_Energy_Gap_ev	9.705
PM7_Global_Hardness_ev	4.8525
PM7_Global_Softness_ev	0.20607934054611024
PM7_Chemical_Potential_ev	-4.6345
PM7_Electronigativity_ev	4.6345
PM7_Back_Donation_Energy_ev	-1.213125
PM7_Electrophilicity_ev	2.213146857290057
OPENEYE_Name	(3~{S})-3-[[2-[[(2~{S})-2-acetamido-6-amino-hexanoyl]amino]acetyl]amino]-4-[[(1~{S})-2-amino-1-(hydroxymethyl)-2-oxo-ethyl]amino]-4-oxo-butanoic acid
SMILES	C(=O)(C)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N)CO)CC(=O)O)CCCCN
Canonical_SMILES	NCCCC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N)CO)CC(=O)O)NC(=O)C
InChI	1/C17H30N6O8/c1-9(25)21-10(4-2-3-5-18)16(30)20-7-13(26)22-11(6-14(27)28)17(31)23-12(8-24)15(19)29/h10-12,24H,2-8,18H2,1H3,(H2,19,29)(H,20,30)(H,21,25)(H,22,26)(H,23,31)(H,27,28)/f/h20-23,27H,19H2
InChI_3D	1S/C17H30N6O8/c1-9(25)21-10(4-2-3-5-18)16(30)20-7-13(26)22-11(6-14(27)28)17(31)23-12(8-24)15(19)29/h10-12,24H,2-8,18H2,1H3,(H2,19,29)(H,20,30)(H,21,25)(H,22,26)(H,23,31)(H,27,28)/t10-,11-,12-/m0/s1
AuxInfo	1/1/N:7,10,11,12,13,9,8,14,1,16,17,15,2,6,3,4,5,19,18,20,21,22,23,31,24,25,29,30,26,27,28/E:(27,28)/F:7,10,11,12,13,9,8,14,1,16,17,15,2,6,3,4,5,19,18,20,21,22,23,31,24,25,30,29,26,27,28/rA:61cCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s6;;s10;s10;s11;;s3s14;s4s12;s5s9;s3;s13;s4s8;s1s16;s2s17;s5s15;d1;d2;d3;d4;d5;d6;s6;s14;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s19;s19;s20;s21;s22;s23;s30;s31;/rC:;-5,0,0;-9,-1,0;-2.5,.866,0;-7.5,.866,0;-6.5,2.866,0;-.5,-.866,0;-4,0,0;-6.5,1.866,0;-1.5,2.866,0;-1.5,3.866,0;-1.5,1.866,0;-1.5,4.866,0;-9,1,0;-9,0,0;-1.5,.866,0;-6.5,.866,0;-9.866,-1.5,0;-1.5,5.866,0;-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;-5.634,3.366,0;-7.366,3.366,0;-9,2,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-4,.5,0;-4,-.5,0;-6,1.866,0;-7,1.866,0;-1,2.866,0;-2,2.866,0;-2,3.866,0;-1,3.866,0;-1,1.866,0;-2,1.866,0;-2,4.866,0;-1,4.866,0;-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;-1.933,6.116,0;-1.067,6.116,0;-2.75,-.433,0;-.25,1.299,0;-5.25,1.299,0;-7.75,-.433,0;-7.366,3.866,0;-9.433,2.25,0;
Duplicates	CHEMBL104018_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104018_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104018_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104018_p0.sdf