CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107803_p7 (8352)

Formula C₁₈H₃₂N₆O₈

MW 460.49

InChIKey CLQLMIIUQYUWBV-PCGNLUFANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 32

Number_Rings 0

Number_Bonds 64

Rotat_Bonds 22

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 -3.56

logP -2.4046

PSA 244.66

MR 110.453

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -386.62783

PM7_Total_Energy_ev -6125.35009

PM7_Electronic_Energy_ev -57782.90829

PM7_Dipole_Debye 1.39108

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.358

PM7_LUMO_Energy_ev 0.31

PM7_COSMO_Area_square_ang 410.23

PM7_COSMO_Volue_cubic_ang 541.58

PM7_Electron_Affinity_ev -0.31

PM7_Ionization_Energy_ev 9.358

PM7_Energy_Gap_ev 9.668

PM7_Global_Hardness_ev 4.834

PM7_Global_Softness_ev 0.2068680182043856

PM7_Chemical_Potential_ev -4.524

PM7_Electronigativity_ev 4.524

PM7_Back_Donation_Energy_ev -1.2085

PM7_Electrophilicity_ev 2.1169400082747205

OPENEYE_Name (4~{S})-4-[[2-[[(2~{S})-2-acetamido-6-azaniumyl-hexanoyl]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-])CCCC[NH3+]

Canonical_SMILES [NH3+]CCCC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N)CO)CCC(=O)O)NC(=O)C

InChI 1/C18H32N6O8/c1-10(26)22-11(4-2-3-7-19)17(31)21-8-14(27)23-12(5-6-15(28)29)18(32)24-13(9-25)16(20)30/h11-13,25H,2-9,19H2,1H3,(H2,20,30)(H,21,31)(H,22,26)(H,23,27)(H,24,32)(H,28,29)/f/h19,21-24H,20H2

InChI_3D 1S/C18H32N6O8/c1-10(26)22-11(4-2-3-7-19)17(31)21-8-14(27)23-12(5-6-15(28)29)18(32)24-13(9-25)16(20)30/h11-13,25H,2-9,19H2,1H3,(H2,20,30)(H,21,31)(H,22,26)(H,23,27)(H,24,32)(H,28,29)/p+1/t11-,12-,13-/m0/s1

AuxInfo 1/1/N:7,11,12,13,10,9,14,8,15,1,17,18,16,2,6,3,4,5,20,19,21,22,23,24,32,25,26,30,31,27,28,29/E:(28,29)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCNN+NNNNOOOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s6;s9;;s11;s11;s12;;s3s15;s4s13;s5s10;s3;s14;s4s8;s1s17;s2s18;s5s16;d1;d2;d3;d4;d5;d6;s6;s15;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;s20;s20;s21;s22;s23;s24;s32;s20;/rC:;-3.4641,2.7321,0;-7.4282,3.866,0;-.866,2.2321,0;-5.1962,4.7321,0;-2.8301,6.8301,0;-.5,-.866,0;-2.5981,2.2321,0;-3.3301,5.9641,0;-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;-1.8301,6.8301,0;-3.3301,7.6962,0;-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;-2.8971,5.7141,0;-3.7631,6.2141,0;-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 CHEMBL107803_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107803_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107803_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107803_p7.sdf

Formula	C₁₈H₃₂N₆O₈
MW	460.49
InChIKey	CLQLMIIUQYUWBV-PCGNLUFANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	32
Number_Rings	0
Number_Bonds	64
Rotat_Bonds	22
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	-3.56
logP	-2.4046
PSA	244.66
MR	110.453
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-386.62783
PM7_Total_Energy_ev	-6125.35009
PM7_Electronic_Energy_ev	-57782.90829
PM7_Dipole_Debye	1.39108
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.358
PM7_LUMO_Energy_ev	0.31
PM7_COSMO_Area_square_ang	410.23
PM7_COSMO_Volue_cubic_ang	541.58
PM7_Electron_Affinity_ev	-0.31
PM7_Ionization_Energy_ev	9.358
PM7_Energy_Gap_ev	9.668
PM7_Global_Hardness_ev	4.834
PM7_Global_Softness_ev	0.2068680182043856
PM7_Chemical_Potential_ev	-4.524
PM7_Electronigativity_ev	4.524
PM7_Back_Donation_Energy_ev	-1.2085
PM7_Electrophilicity_ev	2.1169400082747205
OPENEYE_Name	(4~{S})-4-[[2-[[(2~{S})-2-acetamido-6-azaniumyl-hexanoyl]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-])CCCC[NH3+]
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N)CO)CCC(=O)O)NC(=O)C
InChI	1/C18H32N6O8/c1-10(26)22-11(4-2-3-7-19)17(31)21-8-14(27)23-12(5-6-15(28)29)18(32)24-13(9-25)16(20)30/h11-13,25H,2-9,19H2,1H3,(H2,20,30)(H,21,31)(H,22,26)(H,23,27)(H,24,32)(H,28,29)/f/h19,21-24H,20H2
InChI_3D	1S/C18H32N6O8/c1-10(26)22-11(4-2-3-7-19)17(31)21-8-14(27)23-12(5-6-15(28)29)18(32)24-13(9-25)16(20)30/h11-13,25H,2-9,19H2,1H3,(H2,20,30)(H,21,31)(H,22,26)(H,23,27)(H,24,32)(H,28,29)/p+1/t11-,12-,13-/m0/s1
AuxInfo	1/1/N:7,11,12,13,10,9,14,8,15,1,17,18,16,2,6,3,4,5,20,19,21,22,23,24,32,25,26,30,31,27,28,29/E:(28,29)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCNN+NNNNOOOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s6;s9;;s11;s11;s12;;s3s15;s4s13;s5s10;s3;s14;s4s8;s1s17;s2s18;s5s16;d1;d2;d3;d4;d5;d6;s6;s15;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;s20;s20;s21;s22;s23;s24;s32;s20;/rC:;-3.4641,2.7321,0;-7.4282,3.866,0;-.866,2.2321,0;-5.1962,4.7321,0;-2.8301,6.8301,0;-.5,-.866,0;-2.5981,2.2321,0;-3.3301,5.9641,0;-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;-1.8301,6.8301,0;-3.3301,7.6962,0;-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;-2.8971,5.7141,0;-3.7631,6.2141,0;-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	CHEMBL107803_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107803_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107803_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107803_p7.sdf