CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110159_p0_t1 (10964)

Formula C₂₂H₃₃N₈O₇

MW 521.55

InChIKey CDCBARKQXRXFQK-FTHURBKXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 37

Number_Rings 2

Number_Bonds 72

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 15

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -4.92

logP 0.3357

PSA 265.16

MR 139.035

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.65447

PM7_Total_Energy_ev -6695.78089

PM7_Electronic_Energy_ev -69571.04331

PM7_Dipole_Debye 37.19021

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.336

PM7_LUMO_Energy_ev -4.324

PM7_COSMO_Area_square_ang 440

PM7_COSMO_Volue_cubic_ang 607.67

PM7_Electron_Affinity_ev 4.324

PM7_Ionization_Energy_ev 10.336

PM7_Energy_Gap_ev 6.012

PM7_Global_Hardness_ev 3.006

PM7_Global_Softness_ev 0.33266799733865604

PM7_Chemical_Potential_ev -7.33

PM7_Electronigativity_ev 7.33

PM7_Back_Donation_Energy_ev -0.7515

PM7_Electrophilicity_ev 8.936942781104458

OPENEYE_Name (2~{S})-1-[(2~{S})-2-[[(2~{S})-2-[(2-azaniumylacetyl)amino]-3-(4-nitrophenyl)propanoyl]amino]-5-(diaminomethyleneammonio)pentanoyl]pyrrolidine-2-carboxylate

SMILES c1cc(ccc1CC(C(=O)NC(C(=O)N2CCCC2C(=O)[O-])CCC[NH+]=C(N)N)NC(=O)C[NH3+])N(=O)=O

Canonical_SMILES [NH3+]CC(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)CCC[NH]=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)/p+1/fC22H33N8O7/h23,26-28H,24-25H2/q+1

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/h5-8,15-17,26H,1-4,9-12,23-25H2,(H,27,31)(H,28,32)(H,34,35)/p+1/t15-,16-,17-/m0/s1

AuxInfo 1/1/N:18,12,19,13,1,2,3,4,20,14,16,17,5,6,21,22,15,9,10,8,7,11,30,24,25,29,27,26,23,28,34,35,33,31,32,36,37/E:(5,6)(7,8)(24,25)(34,35)(36,37)/F:m/E:m/CRV:30.5/rA:70cCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+N+O-OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;s12;s12;s7s13;s5;s9;;s18;s18;s8s19;s10s16;s8s14s15;s11;s11;s10s21;s9s22;s6;d11s20;s17;s7;d7;d8;d9;d10;d28;d28;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s24;s24;s25;s25;s26;s27;s29;s30;s30;s30;/rC:3.0079,6.1381,0;2.1427,4.6342,0;3.8792,5.6368,0;3.014,4.1329,0;2.1441,5.6342,0;3.8867,4.6317,0;2.9108,.2372,0;.4993,2.5426,0;-.7398,7.1388,0;-.3702,4.7733,0;-4.6999,4.5347,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.6272,6.5069,0;-1.6066,7.6375,0;-2.1011,4.0386,0;-1.2343,3.54,0;-2.9679,4.5373,0;-.3675,3.0413,0;.1285,5.6401,0;.5008,1.5426,0;-5.5667,5.0333,0;-4.6984,3.5347,0;.1312,3.9081,0;-.7383,6.1388,0;4.7534,4.133,0;-3.8347,5.036,0;-2.4734,8.1361,0;3.7208,.8236,0;3.0136,-.7575,0;1.3645,3.0439,0;.1255,7.6401,0;-1.3702,4.7718,0;5.6187,4.6343,0;4.755,3.133,0;3.0064,6.6381,0;1.7097,4.3842,0;4.3111,5.8887,0;3.0133,3.6329,0;.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;.1938,6.7562,0;.8765,6.9403,0;-1.3573,8.0709,0;-1.8559,7.2041,0;-1.8518,4.472,0;-2.3504,3.6052,0;-1.4836,3.1066,0;-.985,3.9733,0;-2.7185,4.9707,0;-3.2172,4.1039,0;-.6169,2.6079,0;.5619,5.3908,0;-5.5675,5.5333,0;-5.9994,4.7827,0;-5.131,3.284,0;-4.265,3.2853,0;.6312,3.9088,0;-1.1709,5.8881,0;-3.8354,5.536,0;-2.224,8.5695,0;-2.7227,7.7027,0;-2.9068,8.3855,0;

Duplicates CHEMBL110159_p0_t1;CHEMBL110159_p7_t0;CHEMBL110159_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110159_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110159_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110159_p0_t1.sdf

Formula	C₂₂H₃₃N₈O₇
MW	521.55
InChIKey	CDCBARKQXRXFQK-FTHURBKXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	37
Number_Rings	2
Number_Bonds	72
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	15
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-4.92
logP	0.3357
PSA	265.16
MR	139.035
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.65447
PM7_Total_Energy_ev	-6695.78089
PM7_Electronic_Energy_ev	-69571.04331
PM7_Dipole_Debye	37.19021
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.336
PM7_LUMO_Energy_ev	-4.324
PM7_COSMO_Area_square_ang	440
PM7_COSMO_Volue_cubic_ang	607.67
PM7_Electron_Affinity_ev	4.324
PM7_Ionization_Energy_ev	10.336
PM7_Energy_Gap_ev	6.012
PM7_Global_Hardness_ev	3.006
PM7_Global_Softness_ev	0.33266799733865604
PM7_Chemical_Potential_ev	-7.33
PM7_Electronigativity_ev	7.33
PM7_Back_Donation_Energy_ev	-0.7515
PM7_Electrophilicity_ev	8.936942781104458
OPENEYE_Name	(2~{S})-1-[(2~{S})-2-[[(2~{S})-2-[(2-azaniumylacetyl)amino]-3-(4-nitrophenyl)propanoyl]amino]-5-(diaminomethyleneammonio)pentanoyl]pyrrolidine-2-carboxylate
SMILES	c1cc(ccc1CC(C(=O)NC(C(=O)N2CCCC2C(=O)[O-])CCC[NH+]=C(N)N)NC(=O)C[NH3+])N(=O)=O
Canonical_SMILES	[NH3+]CC(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)CCC[NH]=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)/p+1/fC22H33N8O7/h23,26-28H,24-25H2/q+1
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/h5-8,15-17,26H,1-4,9-12,23-25H2,(H,27,31)(H,28,32)(H,34,35)/p+1/t15-,16-,17-/m0/s1
AuxInfo	1/1/N:18,12,19,13,1,2,3,4,20,14,16,17,5,6,21,22,15,9,10,8,7,11,30,24,25,29,27,26,23,28,34,35,33,31,32,36,37/E:(5,6)(7,8)(24,25)(34,35)(36,37)/F:m/E:m/CRV:30.5/rA:70cCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+N+O-OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;s12;s12;s7s13;s5;s9;;s18;s18;s8s19;s10s16;s8s14s15;s11;s11;s10s21;s9s22;s6;d11s20;s17;s7;d7;d8;d9;d10;d28;d28;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s24;s24;s25;s25;s26;s27;s29;s30;s30;s30;/rC:3.0079,6.1381,0;2.1427,4.6342,0;3.8792,5.6368,0;3.014,4.1329,0;2.1441,5.6342,0;3.8867,4.6317,0;2.9108,.2372,0;.4993,2.5426,0;-.7398,7.1388,0;-.3702,4.7733,0;-4.6999,4.5347,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.6272,6.5069,0;-1.6066,7.6375,0;-2.1011,4.0386,0;-1.2343,3.54,0;-2.9679,4.5373,0;-.3675,3.0413,0;.1285,5.6401,0;.5008,1.5426,0;-5.5667,5.0333,0;-4.6984,3.5347,0;.1312,3.9081,0;-.7383,6.1388,0;4.7534,4.133,0;-3.8347,5.036,0;-2.4734,8.1361,0;3.7208,.8236,0;3.0136,-.7575,0;1.3645,3.0439,0;.1255,7.6401,0;-1.3702,4.7718,0;5.6187,4.6343,0;4.755,3.133,0;3.0064,6.6381,0;1.7097,4.3842,0;4.3111,5.8887,0;3.0133,3.6329,0;.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;.1938,6.7562,0;.8765,6.9403,0;-1.3573,8.0709,0;-1.8559,7.2041,0;-1.8518,4.472,0;-2.3504,3.6052,0;-1.4836,3.1066,0;-.985,3.9733,0;-2.7185,4.9707,0;-3.2172,4.1039,0;-.6169,2.6079,0;.5619,5.3908,0;-5.5675,5.5333,0;-5.9994,4.7827,0;-5.131,3.284,0;-4.265,3.2853,0;.6312,3.9088,0;-1.1709,5.8881,0;-3.8354,5.536,0;-2.224,8.5695,0;-2.7227,7.7027,0;-2.9068,8.3855,0;
Duplicates	CHEMBL110159_p0_t1;CHEMBL110159_p7_t0;CHEMBL110159_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110159_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110159_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110159_p0_t1.sdf