CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107339_p7 (7826)

Formula C₂₀H₃₄N₈O₈

MW 514.54

InChIKey OXFDJIRHHFQBCJ-OUTPJDEINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 36

Number_Rings 1

Number_Bonds 71

Rotat_Bonds 20

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 16

HB_Donor 8

HB_Acceptor 8

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -5.22

logP -1.1167

PSA 284.12

MR 128.06

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -358.44817

PM7_Total_Energy_ev -6769.82524

PM7_Electronic_Energy_ev -69884.27917

PM7_Dipole_Debye 5.91929

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.361

PM7_LUMO_Energy_ev 0.426

PM7_COSMO_Area_square_ang 431.97

PM7_COSMO_Volue_cubic_ang 592.12

PM7_Electron_Affinity_ev -0.426

PM7_Ionization_Energy_ev 9.361

PM7_Energy_Gap_ev 9.787

PM7_Global_Hardness_ev 4.8935

PM7_Global_Softness_ev 0.2043527127822622

PM7_Chemical_Potential_ev -4.4675

PM7_Electronigativity_ev 4.4675

PM7_Back_Donation_Energy_ev -1.223375

PM7_Electrophilicity_ev 2.039292556452437

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

SMILES C(=O)(C1CCCN1C(=O)C(CCC[NH+]=C(N)N)NC(=O)C)NC(C(=O)NC(C(=O)N)CO)CC(=O)[O-]

Canonical_SMILES OC[C@@H](C(=O)N)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)C)CCC[NH]=C(N)N)CC(=O)O

InChI 1/C20H34N8O8/c1-10(30)25-11(4-2-6-24-20(22)23)19(36)28-7-3-5-14(28)18(35)26-12(8-15(31)32)17(34)27-13(9-29)16(21)33/h11-14,29H,2-9H2,1H3,(H2,21,33)(H,25,30)(H,26,35)(H,27,34)(H,31,32)(H4,22,23,24)/f/h24-27H,21-23H2

InChI_3D 1S/C20H35N8O8/c1-10(30)25-11(4-2-6-24-20(22)23)19(36)28-7-3-5-14(28)18(35)26-12(8-15(31)32)17(34)27-13(9-29)16(21)33/h11-14,24,29H,2-9,22-23H2,1H3,(H2,21,33)(H,25,30)(H,26,35)(H,27,34)(H,31,32)/t11-,12-,13-,14-/m0/s1

AuxInfo 1/1/N:12,14,8,15,9,16,10,13,17,3,18,20,19,11,6,4,5,1,2,7,23,24,25,21,27,26,28,22,36,31,34,35,32,33,29,30/E:(22,23)(31,32)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCN+NNNNNNNOOOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s1s9;s3;s6;;s14;s14;;s2s15;s4s17;s5s13;d7s16;s2s10s11;s4;s7;s7;s1s20;s3s18;s5s19;d1;d2;d3;d4;d5;d6;s6;s17;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s23;s23;s24;s24;s25;s25;s26;s27;s28;s36;s21;/rC:2.2261,.5435,0;.4993,2.5426,0;-2.0996,3.0386,0;4.741,-2.0779,0;4.8618,.3132,0;4.7657,2.5472,0;1.1259,7.3737,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.9664,3.5373,0;4.3573,1.6344,0;.6298,4.7749,0;.1312,3.9081,0;1.1285,5.6416,0;3.3446,-1.8543,0;-.3675,3.0413,0;4.1546,-1.2679,0;3.949,.7215,0;1.6272,6.5084,0;.5008,1.5426,0;5.7357,-1.9751,0;1.6245,8.2405,0;.1259,7.3722,0;3.0362,1.1299,0;-1.2343,3.54,0;4.9646,-.6815,0;2.3289,-.4512,0;1.3645,3.0439,0;-2.098,2.0386,0;4.3327,-2.9908,0;5.6719,.8996,0;4.1793,3.3572,0;5.7604,2.65,0;2.5345,-2.4406,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-3.2157,3.1039,0;-2.717,3.9707,0;-3.3997,3.7866,0;3.9009,1.8385,0;4.8138,1.4302,0;1.0632,4.5255,0;.1964,5.0242,0;-.3022,4.1574,0;.5646,3.6587,0;1.5619,5.3923,0;.6951,5.891,0;3.6378,-2.2593,0;3.0514,-1.4492,0;-.6169,2.6079,0;3.8614,-.8629,0;3.7448,.2651,0;5.9399,-1.5187,0;6.0289,-2.3801,0;2.1245,8.2412,0;1.3739,8.6731,0;-.1248,7.8048,0;-.1235,6.9388,0;2.9848,1.6272,0;-1.2351,4.0399,0;5.4211,-.8857,0;2.5859,-2.938,0;2.1272,6.5092,0;

Duplicates CHEMBL107339_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107339_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107339_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107339_p7.sdf

Formula	C₂₀H₃₄N₈O₈
MW	514.54
InChIKey	OXFDJIRHHFQBCJ-OUTPJDEINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	36
Number_Rings	1
Number_Bonds	71
Rotat_Bonds	20
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	16
HB_Donor	8
HB_Acceptor	8
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-5.22
logP	-1.1167
PSA	284.12
MR	128.06
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-358.44817
PM7_Total_Energy_ev	-6769.82524
PM7_Electronic_Energy_ev	-69884.27917
PM7_Dipole_Debye	5.91929
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.361
PM7_LUMO_Energy_ev	0.426
PM7_COSMO_Area_square_ang	431.97
PM7_COSMO_Volue_cubic_ang	592.12
PM7_Electron_Affinity_ev	-0.426
PM7_Ionization_Energy_ev	9.361
PM7_Energy_Gap_ev	9.787
PM7_Global_Hardness_ev	4.8935
PM7_Global_Softness_ev	0.2043527127822622
PM7_Chemical_Potential_ev	-4.4675
PM7_Electronigativity_ev	4.4675
PM7_Back_Donation_Energy_ev	-1.223375
PM7_Electrophilicity_ev	2.039292556452437
OPENEYE_Name	(3~{S})-3-[[(2~{S})-1-[(2~{S})-2-acetamido-5-(diaminomethyleneammonio)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-[[(1~{S})-2-amino-1-(hydroxymethyl)-2-oxo-ethyl]amino]-4-oxo-butanoate
SMILES	C(=O)(C1CCCN1C(=O)C(CCC[NH+]=C(N)N)NC(=O)C)NC(C(=O)NC(C(=O)N)CO)CC(=O)[O-]
Canonical_SMILES	OC[C@@H](C(=O)N)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)C)CCC[NH]=C(N)N)CC(=O)O
InChI	1/C20H34N8O8/c1-10(30)25-11(4-2-6-24-20(22)23)19(36)28-7-3-5-14(28)18(35)26-12(8-15(31)32)17(34)27-13(9-29)16(21)33/h11-14,29H,2-9H2,1H3,(H2,21,33)(H,25,30)(H,26,35)(H,27,34)(H,31,32)(H4,22,23,24)/f/h24-27H,21-23H2
InChI_3D	1S/C20H35N8O8/c1-10(30)25-11(4-2-6-24-20(22)23)19(36)28-7-3-5-14(28)18(35)26-12(8-15(31)32)17(34)27-13(9-29)16(21)33/h11-14,24,29H,2-9,22-23H2,1H3,(H2,21,33)(H,25,30)(H,26,35)(H,27,34)(H,31,32)/t11-,12-,13-,14-/m0/s1
AuxInfo	1/1/N:12,14,8,15,9,16,10,13,17,3,18,20,19,11,6,4,5,1,2,7,23,24,25,21,27,26,28,22,36,31,34,35,32,33,29,30/E:(22,23)(31,32)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCN+NNNNNNNOOOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s1s9;s3;s6;;s14;s14;;s2s15;s4s17;s5s13;d7s16;s2s10s11;s4;s7;s7;s1s20;s3s18;s5s19;d1;d2;d3;d4;d5;d6;s6;s17;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s23;s23;s24;s24;s25;s25;s26;s27;s28;s36;s21;/rC:2.2261,.5435,0;.4993,2.5426,0;-2.0996,3.0386,0;4.741,-2.0779,0;4.8618,.3132,0;4.7657,2.5472,0;1.1259,7.3737,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.9664,3.5373,0;4.3573,1.6344,0;.6298,4.7749,0;.1312,3.9081,0;1.1285,5.6416,0;3.3446,-1.8543,0;-.3675,3.0413,0;4.1546,-1.2679,0;3.949,.7215,0;1.6272,6.5084,0;.5008,1.5426,0;5.7357,-1.9751,0;1.6245,8.2405,0;.1259,7.3722,0;3.0362,1.1299,0;-1.2343,3.54,0;4.9646,-.6815,0;2.3289,-.4512,0;1.3645,3.0439,0;-2.098,2.0386,0;4.3327,-2.9908,0;5.6719,.8996,0;4.1793,3.3572,0;5.7604,2.65,0;2.5345,-2.4406,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-3.2157,3.1039,0;-2.717,3.9707,0;-3.3997,3.7866,0;3.9009,1.8385,0;4.8138,1.4302,0;1.0632,4.5255,0;.1964,5.0242,0;-.3022,4.1574,0;.5646,3.6587,0;1.5619,5.3923,0;.6951,5.891,0;3.6378,-2.2593,0;3.0514,-1.4492,0;-.6169,2.6079,0;3.8614,-.8629,0;3.7448,.2651,0;5.9399,-1.5187,0;6.0289,-2.3801,0;2.1245,8.2412,0;1.3739,8.6731,0;-.1248,7.8048,0;-.1235,6.9388,0;2.9848,1.6272,0;-1.2351,4.0399,0;5.4211,-.8857,0;2.5859,-2.938,0;2.1272,6.5092,0;
Duplicates	CHEMBL107339_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107339_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107339_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107339_p7.sdf