CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191177_p7 (105039)

Formula C₁₈H₃₁N₅O₈

MW 445.47

InChIKey CJNCVBHTDXKTMJ-LGIJPKRTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 31

Number_Rings 1

Number_Bonds 64

Rotat_Bonds 19

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 13

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 1

XLogP3 0

XLogP -4.88

logP -3.759

PSA 228.62

MR 112.176

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -323.13029

PM7_Total_Energy_ev -5923.13687

PM7_Electronic_Energy_ev -52296.02901

PM7_Dipole_Debye 14.61663

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.436

PM7_LUMO_Energy_ev -0.271

PM7_COSMO_Area_square_ang 421.43

PM7_COSMO_Volue_cubic_ang 510.07

PM7_Electron_Affinity_ev 0.271

PM7_Ionization_Energy_ev 8.436

PM7_Energy_Gap_ev 8.165

PM7_Global_Hardness_ev 4.0825

PM7_Global_Softness_ev 0.2449479485609308

PM7_Chemical_Potential_ev -4.3535

PM7_Electronigativity_ev 4.3535

PM7_Back_Donation_Energy_ev -1.020625

PM7_Electrophilicity_ev 2.3212446111451315

OPENEYE_Name (2~{S})-1-[(2~{S})-6-azaniumyl-2-[[(2~{S})-2-[[(2~{S})-2-azaniumyl-3-hydroxy-propanoyl]amino]-3-carboxylato-propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylate

SMILES C(=O)(C1CCCN1C(=O)C(CCCC[NH3+])NC(=O)C(CC(=O)[O-])NC(=O)C(CO)[NH3+])[O-]

Canonical_SMILES [NH3+]CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CO)[NH3+])CC(=O)O

InChI 1/C18H31N5O8/c19-6-2-1-4-11(17(29)23-7-3-5-13(23)18(30)31)21-16(28)12(8-14(25)26)22-15(27)10(20)9-24/h10-13,24H,1-9,19-20H2,(H,21,28)(H,22,27)(H,25,26)(H,30,31)/f/h19-22H

InChI_3D 1S/C18H31N5O8/c19-6-2-1-4-11(17(29)23-7-3-5-13(23)18(30)31)21-16(28)12(8-14(25)26)22-15(27)10(20)9-24/h10-13,24H,1-9,19-20H2,(H,21,28)(H,22,27)(H,25,26)(H,30,31)/p+2/t10-,11-,12-,13-/m0/s1

AuxInfo 1/1/N:11,12,6,13,7,14,8,10,15,18,16,17,9,5,4,3,2,1,20,21,22,23,19,31,28,30,27,26,25,24,29/E:(25,26)(30,31)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCNN+N+NNOOOOOO-O-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s5;;s11;s11;s12;;s2s13;s3s10;s4s15;s2s8s9;s14;s18;s3s16;s4s17;d1;d2;d3;d4;d5;s1;s5;s15;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s20;s20;s21;s21;s22;s23;s31;s20;s21;/rC:2.9108,.2372,0;.4993,2.5426,0;-2.0996,3.0386,0;-2.969,5.2694,0;-3.9637,1.8037,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-3.465,2.6705,0;.6298,4.7749,0;1.1285,5.6416,0;.1312,3.9081,0;1.6272,6.5084,0;-3.3371,6.6348,0;-.3675,3.0413,0;-2.9664,3.5373,0;-2.4703,6.1361,0;.5008,1.5426,0;2.1259,7.3752,0;-1.6035,5.6375,0;-1.2343,3.54,0;-2.4677,4.4041,0;3.0136,-.7575,0;1.3645,3.0439,0;-2.098,2.0386,0;-3.969,5.2678,0;-3.4624,.9385,0;3.7208,.8236,0;-4.9637,1.8022,0;-4.2039,7.1335,0;.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;-3.0316,2.4212,0;-3.8984,2.9199,0;1.0632,4.5255,0;.1964,5.0242,0;.6951,5.891,0;1.5619,5.3923,0;-.3022,4.1574,0;.5646,3.6587,0;1.1938,6.7578,0;2.0606,6.2591,0;-3.5865,6.2014,0;-3.0878,7.0682,0;-.6169,2.6079,0;-3.3997,3.7866,0;-2.221,6.5695,0;1.6925,7.6246,0;2.5593,7.1259,0;-1.3542,6.0709,0;-1.8529,5.2041,0;-1.2351,4.0399,0;-1.9677,4.4049,0;-4.6365,6.8828,0;2.3752,7.8086,0;-1.1701,5.3881,0;

Duplicates ChEBI191177_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191177_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191177_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191177_p7.sdf

Formula	C₁₈H₃₁N₅O₈
MW	445.47
InChIKey	CJNCVBHTDXKTMJ-LGIJPKRTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	31
Number_Rings	1
Number_Bonds	64
Rotat_Bonds	19
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	13
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	1
XLogP3	0
XLogP	-4.88
logP	-3.759
PSA	228.62
MR	112.176
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-323.13029
PM7_Total_Energy_ev	-5923.13687
PM7_Electronic_Energy_ev	-52296.02901
PM7_Dipole_Debye	14.61663
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.436
PM7_LUMO_Energy_ev	-0.271
PM7_COSMO_Area_square_ang	421.43
PM7_COSMO_Volue_cubic_ang	510.07
PM7_Electron_Affinity_ev	0.271
PM7_Ionization_Energy_ev	8.436
PM7_Energy_Gap_ev	8.165
PM7_Global_Hardness_ev	4.0825
PM7_Global_Softness_ev	0.2449479485609308
PM7_Chemical_Potential_ev	-4.3535
PM7_Electronigativity_ev	4.3535
PM7_Back_Donation_Energy_ev	-1.020625
PM7_Electrophilicity_ev	2.3212446111451315
OPENEYE_Name	(2~{S})-1-[(2~{S})-6-azaniumyl-2-[[(2~{S})-2-[[(2~{S})-2-azaniumyl-3-hydroxy-propanoyl]amino]-3-carboxylato-propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylate
SMILES	C(=O)(C1CCCN1C(=O)C(CCCC[NH3+])NC(=O)C(CC(=O)[O-])NC(=O)C(CO)[NH3+])[O-]
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CO)[NH3+])CC(=O)O
InChI	1/C18H31N5O8/c19-6-2-1-4-11(17(29)23-7-3-5-13(23)18(30)31)21-16(28)12(8-14(25)26)22-15(27)10(20)9-24/h10-13,24H,1-9,19-20H2,(H,21,28)(H,22,27)(H,25,26)(H,30,31)/f/h19-22H
InChI_3D	1S/C18H31N5O8/c19-6-2-1-4-11(17(29)23-7-3-5-13(23)18(30)31)21-16(28)12(8-14(25)26)22-15(27)10(20)9-24/h10-13,24H,1-9,19-20H2,(H,21,28)(H,22,27)(H,25,26)(H,30,31)/p+2/t10-,11-,12-,13-/m0/s1
AuxInfo	1/1/N:11,12,6,13,7,14,8,10,15,18,16,17,9,5,4,3,2,1,20,21,22,23,19,31,28,30,27,26,25,24,29/E:(25,26)(30,31)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCNN+N+NNOOOOOO-O-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s5;;s11;s11;s12;;s2s13;s3s10;s4s15;s2s8s9;s14;s18;s3s16;s4s17;d1;d2;d3;d4;d5;s1;s5;s15;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s20;s20;s21;s21;s22;s23;s31;s20;s21;/rC:2.9108,.2372,0;.4993,2.5426,0;-2.0996,3.0386,0;-2.969,5.2694,0;-3.9637,1.8037,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-3.465,2.6705,0;.6298,4.7749,0;1.1285,5.6416,0;.1312,3.9081,0;1.6272,6.5084,0;-3.3371,6.6348,0;-.3675,3.0413,0;-2.9664,3.5373,0;-2.4703,6.1361,0;.5008,1.5426,0;2.1259,7.3752,0;-1.6035,5.6375,0;-1.2343,3.54,0;-2.4677,4.4041,0;3.0136,-.7575,0;1.3645,3.0439,0;-2.098,2.0386,0;-3.969,5.2678,0;-3.4624,.9385,0;3.7208,.8236,0;-4.9637,1.8022,0;-4.2039,7.1335,0;.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;-3.0316,2.4212,0;-3.8984,2.9199,0;1.0632,4.5255,0;.1964,5.0242,0;.6951,5.891,0;1.5619,5.3923,0;-.3022,4.1574,0;.5646,3.6587,0;1.1938,6.7578,0;2.0606,6.2591,0;-3.5865,6.2014,0;-3.0878,7.0682,0;-.6169,2.6079,0;-3.3997,3.7866,0;-2.221,6.5695,0;1.6925,7.6246,0;2.5593,7.1259,0;-1.3542,6.0709,0;-1.8529,5.2041,0;-1.2351,4.0399,0;-1.9677,4.4049,0;-4.6365,6.8828,0;2.3752,7.8086,0;-1.1701,5.3881,0;
Duplicates	ChEBI191177_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191177_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191177_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191177_p7.sdf