CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110159_p0_t0 (10963)

Formula C₂₂H₃₂N₈O₇

MW 520.54

InChIKey CDCBARKQXRXFQK-FSOFNBMKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 37

Number_Rings 2

Number_Bonds 71

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 15

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -7.24

logP 1.43

PSA 255.89

MR 135.234

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.49283

PM7_Total_Energy_ev -6689.119

PM7_Electronic_Energy_ev -64730.68966

PM7_Dipole_Debye 7.43346

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.844

PM7_LUMO_Energy_ev -1.163

PM7_COSMO_Area_square_ang 490.37

PM7_COSMO_Volue_cubic_ang 621.86

PM7_Electron_Affinity_ev 1.163

PM7_Ionization_Energy_ev 8.844

PM7_Energy_Gap_ev 7.681

PM7_Global_Hardness_ev 3.8405

PM7_Global_Softness_ev 0.2603827626611118

PM7_Chemical_Potential_ev -5.0035

PM7_Electronigativity_ev 5.0035

PM7_Back_Donation_Energy_ev -0.960125

PM7_Electrophilicity_ev 3.2593428264548887

OPENEYE_Name (2~{S})-1-[(2~{S})-2-[[(2~{S})-2-[(2-aminoacetyl)amino]-3-(4-nitrophenyl)propanoyl]amino]-5-guanidino-pentanoyl]pyrrolidine-2-carboxylic acid

SMILES c1cc(ccc1CC(C(=O)NC(C(=O)N2CCCC2C(=O)O)CCCN=C(N)N)NC(=O)CN)[N+](=O)[O-]

Canonical_SMILES NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)CCCN=C(N)N)Cc1ccc(cc1)[N](=O)O

InChI 1/C22H32N8O7/c23-12-18(31)27-16(11-13-5-7-14(8-6-13)30(36)37)19(32)28-15(3-1-9-26-22(24)25)20(33)29-10-2-4-17(29)21(34)35/h5-8,15-17H,1-4,9-12,23H2,(H,27,31)(H,28,32)(H,34,35)(H4,24,25,26)/f/h27-28,34H,24-25H2

InChI_3D 1S/C22H33N8O7/c23-12-18(31)27-16(11-13-5-7-14(8-6-13)30(36)37)19(32)28-15(3-1-9-26-22(24)25)20(33)29-10-2-4-17(29)21(34)35/h5-8,15-17H,1-4,9-12,23H2,(H,27,31)(H,28,32)(H,34,35)(H,36,37)(H4,24,25,26)/t15-,16-,17-/m0/s1

AuxInfo 1/1/N:18,12,19,13,1,2,3,4,20,14,16,17,5,6,21,22,15,9,10,8,7,11,27,25,26,23,29,28,24,30,34,35,33,32,37,31,36/E:(5,6)(7,8)(24,25)(34,35)(36,37)/F:18,12,19,13,1,2,3,4,20,14,16,17,5,6,21,22,15,9,10,8,7,11,27,25,26,23,29,28,24,30,34,35,33,37,32,31,36/E:(5,6)(7,8)(24,25)(36,37)/CRV:30.5/rA:69cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+O-OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;s12;s12;s7s13;s5;s9;;s18;s18;s8s19;s10s16;d11s20;s8s14s15;s11;s11;s17;s10s21;s9s22;s6;s30;d7;d8;d9;d10;d30;s7;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s25;s25;s26;s26;s27;s27;s28;s29;s37;/rC:-5.7059,2.5205,0;-4.202,1.6553,0;-6.2071,1.6492,0;-4.7032,.784,0;-4.7058,2.5191,0;-5.7084,.7765,0;2.9108,.2372,0;.4993,2.5426,0;-2.969,5.2694,0;-2.0996,3.0386,0;1.1259,7.3737,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-3.8331,4.036,0;-2.4703,6.1361,0;.6298,4.7749,0;.1312,3.9081,0;1.1285,5.6416,0;-.3675,3.0413,0;-2.9664,3.5373,0;1.6272,6.5084,0;.5008,1.5426,0;1.6245,8.2405,0;.1259,7.3722,0;-1.9717,7.0029,0;-1.2343,3.54,0;-2.4677,4.4041,0;-6.207,-.0903,0;-7.207,-.0918,0;3.7208,.8236,0;1.3645,3.0439,0;-3.969,5.2678,0;-2.098,2.0386,0;-5.7057,-.9555,0;3.0136,-.7575,0;-5.9559,2.9535,0;-3.702,1.6568,0;-6.7071,1.6499,0;-4.4513,.3521,0;.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;-3.5838,4.4694,0;-4.2665,4.2853,0;-2.9037,6.3855,0;-2.0369,5.8868,0;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;-.6169,2.6079,0;-3.2157,3.1039,0;2.1245,8.2412,0;1.3739,8.6731,0;-.1248,7.8048,0;-.1235,6.9388,0;-2.2223,7.4356,0;-1.4717,7.0037,0;-1.2351,4.0399,0;-1.9677,4.4049,0;3.47,-.9616,0;

Duplicates CHEMBL110159_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110159_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110159_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110159_p0_t0.sdf

Formula	C₂₂H₃₂N₈O₇
MW	520.54
InChIKey	CDCBARKQXRXFQK-FSOFNBMKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	37
Number_Rings	2
Number_Bonds	71
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	15
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-7.24
logP	1.43
PSA	255.89
MR	135.234
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.49283
PM7_Total_Energy_ev	-6689.119
PM7_Electronic_Energy_ev	-64730.68966
PM7_Dipole_Debye	7.43346
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.844
PM7_LUMO_Energy_ev	-1.163
PM7_COSMO_Area_square_ang	490.37
PM7_COSMO_Volue_cubic_ang	621.86
PM7_Electron_Affinity_ev	1.163
PM7_Ionization_Energy_ev	8.844
PM7_Energy_Gap_ev	7.681
PM7_Global_Hardness_ev	3.8405
PM7_Global_Softness_ev	0.2603827626611118
PM7_Chemical_Potential_ev	-5.0035
PM7_Electronigativity_ev	5.0035
PM7_Back_Donation_Energy_ev	-0.960125
PM7_Electrophilicity_ev	3.2593428264548887
OPENEYE_Name	(2~{S})-1-[(2~{S})-2-[[(2~{S})-2-[(2-aminoacetyl)amino]-3-(4-nitrophenyl)propanoyl]amino]-5-guanidino-pentanoyl]pyrrolidine-2-carboxylic acid
SMILES	c1cc(ccc1CC(C(=O)NC(C(=O)N2CCCC2C(=O)O)CCCN=C(N)N)NC(=O)CN)[N+](=O)[O-]
Canonical_SMILES	NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)CCCN=C(N)N)Cc1ccc(cc1)[N](=O)O
InChI	1/C22H32N8O7/c23-12-18(31)27-16(11-13-5-7-14(8-6-13)30(36)37)19(32)28-15(3-1-9-26-22(24)25)20(33)29-10-2-4-17(29)21(34)35/h5-8,15-17H,1-4,9-12,23H2,(H,27,31)(H,28,32)(H,34,35)(H4,24,25,26)/f/h27-28,34H,24-25H2
InChI_3D	1S/C22H33N8O7/c23-12-18(31)27-16(11-13-5-7-14(8-6-13)30(36)37)19(32)28-15(3-1-9-26-22(24)25)20(33)29-10-2-4-17(29)21(34)35/h5-8,15-17H,1-4,9-12,23H2,(H,27,31)(H,28,32)(H,34,35)(H,36,37)(H4,24,25,26)/t15-,16-,17-/m0/s1
AuxInfo	1/1/N:18,12,19,13,1,2,3,4,20,14,16,17,5,6,21,22,15,9,10,8,7,11,27,25,26,23,29,28,24,30,34,35,33,32,37,31,36/E:(5,6)(7,8)(24,25)(34,35)(36,37)/F:18,12,19,13,1,2,3,4,20,14,16,17,5,6,21,22,15,9,10,8,7,11,27,25,26,23,29,28,24,30,34,35,33,37,32,31,36/E:(5,6)(7,8)(24,25)(36,37)/CRV:30.5/rA:69cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+O-OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;s12;s12;s7s13;s5;s9;;s18;s18;s8s19;s10s16;d11s20;s8s14s15;s11;s11;s17;s10s21;s9s22;s6;s30;d7;d8;d9;d10;d30;s7;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s25;s25;s26;s26;s27;s27;s28;s29;s37;/rC:-5.7059,2.5205,0;-4.202,1.6553,0;-6.2071,1.6492,0;-4.7032,.784,0;-4.7058,2.5191,0;-5.7084,.7765,0;2.9108,.2372,0;.4993,2.5426,0;-2.969,5.2694,0;-2.0996,3.0386,0;1.1259,7.3737,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-3.8331,4.036,0;-2.4703,6.1361,0;.6298,4.7749,0;.1312,3.9081,0;1.1285,5.6416,0;-.3675,3.0413,0;-2.9664,3.5373,0;1.6272,6.5084,0;.5008,1.5426,0;1.6245,8.2405,0;.1259,7.3722,0;-1.9717,7.0029,0;-1.2343,3.54,0;-2.4677,4.4041,0;-6.207,-.0903,0;-7.207,-.0918,0;3.7208,.8236,0;1.3645,3.0439,0;-3.969,5.2678,0;-2.098,2.0386,0;-5.7057,-.9555,0;3.0136,-.7575,0;-5.9559,2.9535,0;-3.702,1.6568,0;-6.7071,1.6499,0;-4.4513,.3521,0;.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;-3.5838,4.4694,0;-4.2665,4.2853,0;-2.9037,6.3855,0;-2.0369,5.8868,0;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;-.6169,2.6079,0;-3.2157,3.1039,0;2.1245,8.2412,0;1.3739,8.6731,0;-.1248,7.8048,0;-.1235,6.9388,0;-2.2223,7.4356,0;-1.4717,7.0037,0;-1.2351,4.0399,0;-1.9677,4.4049,0;3.47,-.9616,0;
Duplicates	CHEMBL110159_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110159_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110159_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110159_p0_t0.sdf