CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107340_p7 (7828)

Formula C₁₈H₃₂N₈O₈

MW 488.5

InChIKey XWNAJGHEFYTFGB-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 21

Unbranched_Chain 4

Chiral_Centers 4

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 -5.46

logP -1.15

PSA 292.91

MR 116.55

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -362.70857

PM7_Total_Energy_ev -6497.61512

PM7_Electronic_Energy_ev -59636.27006

PM7_Dipole_Debye 1.35748

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.513

PM7_LUMO_Energy_ev 0.589

PM7_COSMO_Area_square_ang 461.13

PM7_COSMO_Volue_cubic_ang 568.81

PM7_Electron_Affinity_ev -0.589

PM7_Ionization_Energy_ev 9.513

PM7_Energy_Gap_ev 10.102

PM7_Global_Hardness_ev 5.051

PM7_Global_Softness_ev 0.19798059790140565

PM7_Chemical_Potential_ev -4.462

PM7_Electronigativity_ev 4.462

PM7_Back_Donation_Energy_ev -1.26275

PM7_Electrophilicity_ev 1.9708418135022767

OPENEYE_Name (3~{S})-3-[[(2~{S})-2-[[(2~{S})-2-acetamido-5-(diaminomethyleneammonio)pentanoyl]amino]propanoyl]amino]-4-[[(1~{S})-2-amino-1-(hydroxymethyl)-2-oxo-ethyl]amino]-4-oxo-butanoate

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

Canonical_SMILES OC[C@@H](C(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CCC[NH]=C(N)N)C)CC(=O)O

InChI 1/C18H32N8O8/c1-8(23-16(33)10(24-9(2)28)4-3-5-22-18(20)21)15(32)25-11(6-13(29)30)17(34)26-12(7-27)14(19)31/h8,10-12,27H,3-7H2,1-2H3,(H2,19,31)(H,23,33)(H,24,28)(H,25,32)(H,26,34)(H,29,30)(H4,20,21,22)/f/h22-26H,19-21H2

InChI_3D 1S/C18H33N8O8/c1-8(23-16(33)10(24-9(2)28)4-3-5-22-18(20)21)15(32)25-11(6-13(29)30)17(34)26-12(7-27)14(19)31/h8,10-12,22,27H,3-7,20-21H2,1-2H3,(H2,19,31)(H,23,33)(H,24,28)(H,25,32)(H,26,34)(H,29,30)/t8-,10-,11-,12-/m0/s1

AuxInfo 1/1/N:9,8,11,12,13,10,14,16,1,18,17,15,6,2,3,5,4,7,20,21,22,19,25,23,26,24,34,27,32,33,28,29,31,30/E:(20,21)(29,30)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCN+NNNNNNNOOOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;;s6;;s11;s11;;s2s14;s3s9;s4s10;s5s12;d7s13;s2;s7;s7;s1s18;s4s15;s5s16;s3s17;d1;d2;d3;d4;d5;d6;s6;s14;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s34;s19;/rC:;-5.5981,-2.9641,0;-3.0981,1.366,0;-5.0981,-.366,0;-.866,2.2321,0;-6.3301,1.5,0;1.5,6.0622,0;-.5,-.866,0;-2.0981,3.0981,0;-5.4641,1,0;1,3.4641,0;.5,2.5981,0;1.5,4.3301,0;-4.2321,-2.5981,0;-5.0981,-2.0981,0;-2.5981,2.2321,0;-4.5981,.5,0;0,1.7321,0;2,5.1962,0;-6.5981,-2.9641,0;.5,6.0622,0;2,6.9282,0;-.5,.866,0;-4.5981,-1.232,0;-1.7321,1.7321,0;-4.0981,1.366,0;1,0,0;-5.0981,-3.8301,0;-2.5981,.5,0;-6.0981,-.366,0;-.866,3.2321,0;-6.3301,2.5,0;-7.1962,1,0;-3.366,-3.0981,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-1.6651,2.8481,0;-1.8481,3.5311,0;-2.5311,3.3481,0;-5.2141,1.433,0;-5.7141,.567,0;1.433,3.2141,0;.567,3.7141,0;.067,2.8481,0;.933,2.3481,0;1.933,4.0801,0;1.067,4.5801,0;-3.9821,-2.1651,0;-4.4821,-3.0311,0;-5.5311,-1.8481,0;-3.0311,2.4821,0;-4.1651,.25,0;.433,1.4821,0;-6.8481,-2.5311,0;-6.8481,-3.3971,0;.25,5.6292,0;.25,6.4952,0;1.75,7.3612,0;2.5,6.9282,0;-1,.866,0;-4.0981,-1.232,0;-1.7321,1.2321,0;-4.3481,1.799,0;-2.933,-2.8481,0;2.5,5.1962,0;

Duplicates CHEMBL107340_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107340_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107340_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107340_p7.sdf

Formula	C₁₈H₃₂N₈O₈
MW	488.5
InChIKey	XWNAJGHEFYTFGB-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	21
Unbranched_Chain	4
Chiral_Centers	4
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	-5.46
logP	-1.15
PSA	292.91
MR	116.55
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-362.70857
PM7_Total_Energy_ev	-6497.61512
PM7_Electronic_Energy_ev	-59636.27006
PM7_Dipole_Debye	1.35748
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.513
PM7_LUMO_Energy_ev	0.589
PM7_COSMO_Area_square_ang	461.13
PM7_COSMO_Volue_cubic_ang	568.81
PM7_Electron_Affinity_ev	-0.589
PM7_Ionization_Energy_ev	9.513
PM7_Energy_Gap_ev	10.102
PM7_Global_Hardness_ev	5.051
PM7_Global_Softness_ev	0.19798059790140565
PM7_Chemical_Potential_ev	-4.462
PM7_Electronigativity_ev	4.462
PM7_Back_Donation_Energy_ev	-1.26275
PM7_Electrophilicity_ev	1.9708418135022767
OPENEYE_Name	(3~{S})-3-[[(2~{S})-2-[[(2~{S})-2-acetamido-5-(diaminomethyleneammonio)pentanoyl]amino]propanoyl]amino]-4-[[(1~{S})-2-amino-1-(hydroxymethyl)-2-oxo-ethyl]amino]-4-oxo-butanoate
SMILES	C(=O)(C)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CO)CC(=O)[O-])C)CCC[NH+]=C(N)N
Canonical_SMILES	OC[C@@H](C(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CCC[NH]=C(N)N)C)CC(=O)O
InChI	1/C18H32N8O8/c1-8(23-16(33)10(24-9(2)28)4-3-5-22-18(20)21)15(32)25-11(6-13(29)30)17(34)26-12(7-27)14(19)31/h8,10-12,27H,3-7H2,1-2H3,(H2,19,31)(H,23,33)(H,24,28)(H,25,32)(H,26,34)(H,29,30)(H4,20,21,22)/f/h22-26H,19-21H2
InChI_3D	1S/C18H33N8O8/c1-8(23-16(33)10(24-9(2)28)4-3-5-22-18(20)21)15(32)25-11(6-13(29)30)17(34)26-12(7-27)14(19)31/h8,10-12,22,27H,3-7,20-21H2,1-2H3,(H2,19,31)(H,23,33)(H,24,28)(H,25,32)(H,26,34)(H,29,30)/t8-,10-,11-,12-/m0/s1
AuxInfo	1/1/N:9,8,11,12,13,10,14,16,1,18,17,15,6,2,3,5,4,7,20,21,22,19,25,23,26,24,34,27,32,33,28,29,31,30/E:(20,21)(29,30)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCN+NNNNNNNOOOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;;s6;;s11;s11;;s2s14;s3s9;s4s10;s5s12;d7s13;s2;s7;s7;s1s18;s4s15;s5s16;s3s17;d1;d2;d3;d4;d5;d6;s6;s14;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s34;s19;/rC:;-5.5981,-2.9641,0;-3.0981,1.366,0;-5.0981,-.366,0;-.866,2.2321,0;-6.3301,1.5,0;1.5,6.0622,0;-.5,-.866,0;-2.0981,3.0981,0;-5.4641,1,0;1,3.4641,0;.5,2.5981,0;1.5,4.3301,0;-4.2321,-2.5981,0;-5.0981,-2.0981,0;-2.5981,2.2321,0;-4.5981,.5,0;0,1.7321,0;2,5.1962,0;-6.5981,-2.9641,0;.5,6.0622,0;2,6.9282,0;-.5,.866,0;-4.5981,-1.232,0;-1.7321,1.7321,0;-4.0981,1.366,0;1,0,0;-5.0981,-3.8301,0;-2.5981,.5,0;-6.0981,-.366,0;-.866,3.2321,0;-6.3301,2.5,0;-7.1962,1,0;-3.366,-3.0981,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-1.6651,2.8481,0;-1.8481,3.5311,0;-2.5311,3.3481,0;-5.2141,1.433,0;-5.7141,.567,0;1.433,3.2141,0;.567,3.7141,0;.067,2.8481,0;.933,2.3481,0;1.933,4.0801,0;1.067,4.5801,0;-3.9821,-2.1651,0;-4.4821,-3.0311,0;-5.5311,-1.8481,0;-3.0311,2.4821,0;-4.1651,.25,0;.433,1.4821,0;-6.8481,-2.5311,0;-6.8481,-3.3971,0;.25,5.6292,0;.25,6.4952,0;1.75,7.3612,0;2.5,6.9282,0;-1,.866,0;-4.0981,-1.232,0;-1.7321,1.2321,0;-4.3481,1.799,0;-2.933,-2.8481,0;2.5,5.1962,0;
Duplicates	CHEMBL107340_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107340_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107340_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107340_p7.sdf