CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104018_p7 (4138)

Formula C₁₇H₃₀N₆O₈

MW 446.46

InChIKey IHEZVPJOSMMPEI-ZGCBLKJMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 31

Number_Rings 0

Number_Bonds 61

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 7

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -3.71

logP -2.7947

PSA 244.66

MR 105.646

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -368.86593

PM7_Total_Energy_ev -5975.1332

PM7_Electronic_Energy_ev -51906.50166

PM7_Dipole_Debye 11.1527

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.468

PM7_LUMO_Energy_ev 0.61

PM7_COSMO_Area_square_ang 428.99

PM7_COSMO_Volue_cubic_ang 514.47

PM7_Electron_Affinity_ev -0.61

PM7_Ionization_Energy_ev 9.468

PM7_Energy_Gap_ev 10.078

PM7_Global_Hardness_ev 5.039

PM7_Global_Softness_ev 0.19845207382417146

PM7_Chemical_Potential_ev -4.429

PM7_Electronigativity_ev 4.429

PM7_Back_Donation_Energy_ev -1.25975

PM7_Electrophilicity_ev 1.946422008334987

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

SMILES C(=O)(C)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N)CO)CC(=O)[O-])CCCC[NH3+]

Canonical_SMILES [NH3+]CCCC[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/h18,20-23H,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)/p+1/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:m/E:m/rA:61cCCCCCCCCCCCCCCCCCNN+NNNNOOOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;s19;/rC:;-3.4641,2.7321,0;-7.4282,3.866,0;-.866,2.2321,0;-5.1962,4.7321,0;-3.3301,5.9641,0;-.5,-.866,0;-2.5981,2.2321,0;-3.8301,5.0981,0;1,3.4641,0;1.5,4.3301,0;.5,2.5981,0;2,5.1962,0;-6.4282,5.5981,0;-6.9282,4.7321,0;0,1.7321,0;-4.3301,4.2321,0;-8.4282,3.866,0;2.5,6.0622,0;-1.7321,1.7321,0;-.5,.866,0;-3.4641,3.7321,0;-6.0622,4.2321,0;1,0,0;-4.3301,2.2321,0;-6.9282,3,0;-.866,3.2321,0;-5.1962,5.7321,0;-2.3301,5.9641,0;-3.8301,6.8301,0;-5.9282,6.4641,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-2.3481,2.6651,0;-2.8481,1.799,0;-3.3971,4.8481,0;-4.2631,5.3481,0;1.433,3.2141,0;.567,3.7141,0;1.933,4.0801,0;1.067,4.5801,0;.933,2.3481,0;.067,2.8481,0;2.433,4.9462,0;1.567,5.4462,0;-6.8612,5.8481,0;-5.9952,5.3481,0;-7.3612,4.9821,0;.433,1.4821,0;-4.5801,3.799,0;-8.6782,4.299,0;-8.6782,3.433,0;2.933,5.8122,0;2.067,6.3122,0;-1.7321,1.2321,0;-1,.866,0;-3.0311,3.9821,0;-6.0622,3.7321,0;-6.1782,6.8971,0;2.75,6.4952,0;

Duplicates CHEMBL104018_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104018_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104018_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104018_p7.sdf

Formula	C₁₇H₃₀N₆O₈
MW	446.46
InChIKey	IHEZVPJOSMMPEI-ZGCBLKJMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	31
Number_Rings	0
Number_Bonds	61
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	7
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-3.71
logP	-2.7947
PSA	244.66
MR	105.646
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-368.86593
PM7_Total_Energy_ev	-5975.1332
PM7_Electronic_Energy_ev	-51906.50166
PM7_Dipole_Debye	11.1527
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.468
PM7_LUMO_Energy_ev	0.61
PM7_COSMO_Area_square_ang	428.99
PM7_COSMO_Volue_cubic_ang	514.47
PM7_Electron_Affinity_ev	-0.61
PM7_Ionization_Energy_ev	9.468
PM7_Energy_Gap_ev	10.078
PM7_Global_Hardness_ev	5.039
PM7_Global_Softness_ev	0.19845207382417146
PM7_Chemical_Potential_ev	-4.429
PM7_Electronigativity_ev	4.429
PM7_Back_Donation_Energy_ev	-1.25975
PM7_Electrophilicity_ev	1.946422008334987
OPENEYE_Name	(3~{S})-3-[[2-[[(2~{S})-2-acetamido-6-azaniumyl-hexanoyl]amino]acetyl]amino]-4-[[(1~{S})-2-amino-1-(hydroxymethyl)-2-oxo-ethyl]amino]-4-oxo-butanoate
SMILES	C(=O)(C)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N)CO)CC(=O)[O-])CCCC[NH3+]
Canonical_SMILES	[NH3+]CCCC[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/h18,20-23H,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)/p+1/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:m/E:m/rA:61cCCCCCCCCCCCCCCCCCNN+NNNNOOOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;s19;/rC:;-3.4641,2.7321,0;-7.4282,3.866,0;-.866,2.2321,0;-5.1962,4.7321,0;-3.3301,5.9641,0;-.5,-.866,0;-2.5981,2.2321,0;-3.8301,5.0981,0;1,3.4641,0;1.5,4.3301,0;.5,2.5981,0;2,5.1962,0;-6.4282,5.5981,0;-6.9282,4.7321,0;0,1.7321,0;-4.3301,4.2321,0;-8.4282,3.866,0;2.5,6.0622,0;-1.7321,1.7321,0;-.5,.866,0;-3.4641,3.7321,0;-6.0622,4.2321,0;1,0,0;-4.3301,2.2321,0;-6.9282,3,0;-.866,3.2321,0;-5.1962,5.7321,0;-2.3301,5.9641,0;-3.8301,6.8301,0;-5.9282,6.4641,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-2.3481,2.6651,0;-2.8481,1.799,0;-3.3971,4.8481,0;-4.2631,5.3481,0;1.433,3.2141,0;.567,3.7141,0;1.933,4.0801,0;1.067,4.5801,0;.933,2.3481,0;.067,2.8481,0;2.433,4.9462,0;1.567,5.4462,0;-6.8612,5.8481,0;-5.9952,5.3481,0;-7.3612,4.9821,0;.433,1.4821,0;-4.5801,3.799,0;-8.6782,4.299,0;-8.6782,3.433,0;2.933,5.8122,0;2.067,6.3122,0;-1.7321,1.2321,0;-1,.866,0;-3.0311,3.9821,0;-6.0622,3.7321,0;-6.1782,6.8971,0;2.75,6.4952,0;
Duplicates	CHEMBL104018_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104018_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104018_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104018_p7.sdf