CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110958_p0_t1 (11866)

Formula C₂₇H₄₀N₉O₈

MW 618.67

InChIKey CBSZMNITQVTRFW-QEOHPEBDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 85

Number_Heavy_Atoms 44

Number_Rings 3

Number_Bonds 87

Rotat_Bonds 18

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 17

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -2.6

logP 0.2646

PSA 285.47

MR 167.967

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.38145

PM7_Total_Energy_ev -7887.03224

PM7_Electronic_Energy_ev -88508.55945

PM7_Dipole_Debye 21.28435

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.592

PM7_LUMO_Energy_ev -2.883

PM7_COSMO_Area_square_ang 536.95

PM7_COSMO_Volue_cubic_ang 724.28

PM7_Electron_Affinity_ev 2.883

PM7_Ionization_Energy_ev 11.592

PM7_Energy_Gap_ev 8.709

PM7_Global_Hardness_ev 4.3545

PM7_Global_Softness_ev 0.22964749110115973

PM7_Chemical_Potential_ev -7.2375

PM7_Electronigativity_ev 7.2375

PM7_Back_Donation_Energy_ev -1.088625

PM7_Electrophilicity_ev 6.014629262831553

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

SMILES c1cc(ccc1CC(C(=O)[O-])NC(=O)C2CCCN2C(=O)C(CCC[NH+]=C(N)N)NC(=O)C3CCCN3C(=O)C[NH3+])N(=O)=O

Canonical_SMILES [NH3+]CC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)N(=O)=O)CCC[NH]=C(N)N

InChI 1/C27H39N9O8/c28-15-22(37)34-12-2-5-20(34)23(38)32-18(4-1-11-31-27(29)30)25(40)35-13-3-6-21(35)24(39)33-19(26(41)42)14-16-7-9-17(10-8-16)36(43)44/h7-10,18-21H,1-6,11-15,28H2,(H,32,38)(H,33,39)(H,41,42)(H4,29,30,31)/p+1/fC27H40N9O8/h28,31-33H,29-30H2/q+1

InChI_3D 1S/C27H40N9O8/c28-15-22(37)34-12-2-5-20(34)23(38)32-18(4-1-11-31-27(29)30)25(40)35-13-3-6-21(35)24(39)33-19(26(41)42)14-16-7-9-17(10-8-16)36(43)44/h7-10,18-21,31H,1-6,11-15,28-30H2,(H,32,38)(H,33,39)(H,41,42)/p+1/t18-,19-,20-,21-/m0/s1

AuxInfo 1/1/N:23,13,14,24,15,16,1,2,3,4,25,17,18,21,22,5,6,26,27,19,20,9,7,8,10,11,12,36,30,31,35,32,33,28,29,34,40,38,39,41,37,42,43,44/E:(7,8)(9,10)(29,30)(41,42)(43,44)/F:m/E:m/CRV:36.5/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+N+O-OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;;s13;s14;s13;s14;s7s15;s8s16;s5;s9;;s23;s23;s10s24;s11s21;s9s17s19;s10s18s20;s12;s12;s7s26;s8s27;s6;d12s25;s22;s11;d7;d8;d9;d10;d11;d34;d34;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s30;s30;s31;s31;s32;s33;s35;s36;s36;s36;/rC:1.3328,-7.8974,0;3.0582,-7.7146,0;1.4388,-8.897,0;3.1641,-8.7142,0;2.1431,-7.3112,0;2.3549,-9.3105,0;2.2261,.5435,0;2.6355,-3.7395,0;.4993,2.5426,0;2.8334,-1.7724,0;.9379,-5.4278,0;7.1986,-.5853,0;;5.1713,-4.1439,0;1.0015,0,0;4.3609,-4.7324,0;-.3065,.9518,0;4.86,-3.1936,0;1.3133,.9518,0;3.5493,-4.1454,0;2.0377,-6.3168,0;-.3675,3.0413,0;4.5629,-.355,0;3.6501,.0533,0;5.4758,-.7634,0;3.2418,-.8596,0;1.9323,-5.3224,0;.5008,1.5426,0;3.8596,-3.19,0;8.1115,-.9936,0;7.0958,.4094,0;2.3289,-.4512,0;1.8269,-4.328,0;2.4603,-10.3049,0;6.3886,-1.1717,0;-1.2343,3.54,0;.3494,-4.6192,0;3.0362,1.1299,0;2.5301,-2.745,0;1.3645,3.0439,0;1.8387,-1.8752,0;.5319,-6.3417,0;1.6518,-10.8934,0;3.3742,-10.7108,0;.8762,-7.6938,0;3.462,-7.4197,0;1.0336,-9.19,0;3.6216,-8.9158,0;.0518,-.4973,0;-.4893,-.1031,0;5.4216,-4.5767,0;5.6277,-3.9398,0;1.4904,-.1047,0;.9488,-.4972,0;4.0269,-5.1044,0;4.6957,-5.1037,0;-.7634,.7487,0;-.5571,1.3845,0;5.349,-3.0895,0;4.8085,-2.6963,0;1.5638,1.3845,0;3.3,-4.5788,0;2.5349,-6.2641,0;1.5405,-6.3695,0;-.6169,2.6079,0;-.1182,3.4747,0;4.3588,-.8115,0;4.7671,.1014,0;3.8543,.5097,0;3.1937,.2574,0;5.2716,-1.2198,0;5.6799,-.3069,0;3.6982,-1.0637,0;2.4295,-5.2697,0;8.5165,-.7004,0;8.1629,-1.491,0;7.5009,.7026,0;6.6394,.6136,0;1.9239,-.7444,0;1.37,-4.125,0;6.44,-1.669,0;-1.4836,3.1066,0;-.985,3.9733,0;-1.6677,3.7893,0;

Duplicates CHEMBL110958_p0_t1;CHEMBL110958_p7_t0;CHEMBL110958_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110958_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110958_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110958_p0_t1.sdf

Formula	C₂₇H₄₀N₉O₈
MW	618.67
InChIKey	CBSZMNITQVTRFW-QEOHPEBDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	85
Number_Heavy_Atoms	44
Number_Rings	3
Number_Bonds	87
Rotat_Bonds	18
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	17
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-2.6
logP	0.2646
PSA	285.47
MR	167.967
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.38145
PM7_Total_Energy_ev	-7887.03224
PM7_Electronic_Energy_ev	-88508.55945
PM7_Dipole_Debye	21.28435
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.592
PM7_LUMO_Energy_ev	-2.883
PM7_COSMO_Area_square_ang	536.95
PM7_COSMO_Volue_cubic_ang	724.28
PM7_Electron_Affinity_ev	2.883
PM7_Ionization_Energy_ev	11.592
PM7_Energy_Gap_ev	8.709
PM7_Global_Hardness_ev	4.3545
PM7_Global_Softness_ev	0.22964749110115973
PM7_Chemical_Potential_ev	-7.2375
PM7_Electronigativity_ev	7.2375
PM7_Back_Donation_Energy_ev	-1.088625
PM7_Electrophilicity_ev	6.014629262831553
OPENEYE_Name	(2~{S})-2-[[(2~{S})-1-[(2~{S})-2-[[(2~{S})-1-(2-azaniumylacetyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethyleneammonio)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-nitrophenyl)propanoate
SMILES	c1cc(ccc1CC(C(=O)[O-])NC(=O)C2CCCN2C(=O)C(CCC[NH+]=C(N)N)NC(=O)C3CCCN3C(=O)C[NH3+])N(=O)=O
Canonical_SMILES	[NH3+]CC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)N(=O)=O)CCC[NH]=C(N)N
InChI	1/C27H39N9O8/c28-15-22(37)34-12-2-5-20(34)23(38)32-18(4-1-11-31-27(29)30)25(40)35-13-3-6-21(35)24(39)33-19(26(41)42)14-16-7-9-17(10-8-16)36(43)44/h7-10,18-21H,1-6,11-15,28H2,(H,32,38)(H,33,39)(H,41,42)(H4,29,30,31)/p+1/fC27H40N9O8/h28,31-33H,29-30H2/q+1
InChI_3D	1S/C27H40N9O8/c28-15-22(37)34-12-2-5-20(34)23(38)32-18(4-1-11-31-27(29)30)25(40)35-13-3-6-21(35)24(39)33-19(26(41)42)14-16-7-9-17(10-8-16)36(43)44/h7-10,18-21,31H,1-6,11-15,28-30H2,(H,32,38)(H,33,39)(H,41,42)/p+1/t18-,19-,20-,21-/m0/s1
AuxInfo	1/1/N:23,13,14,24,15,16,1,2,3,4,25,17,18,21,22,5,6,26,27,19,20,9,7,8,10,11,12,36,30,31,35,32,33,28,29,34,40,38,39,41,37,42,43,44/E:(7,8)(9,10)(29,30)(41,42)(43,44)/F:m/E:m/CRV:36.5/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+N+O-OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;;s13;s14;s13;s14;s7s15;s8s16;s5;s9;;s23;s23;s10s24;s11s21;s9s17s19;s10s18s20;s12;s12;s7s26;s8s27;s6;d12s25;s22;s11;d7;d8;d9;d10;d11;d34;d34;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s30;s30;s31;s31;s32;s33;s35;s36;s36;s36;/rC:1.3328,-7.8974,0;3.0582,-7.7146,0;1.4388,-8.897,0;3.1641,-8.7142,0;2.1431,-7.3112,0;2.3549,-9.3105,0;2.2261,.5435,0;2.6355,-3.7395,0;.4993,2.5426,0;2.8334,-1.7724,0;.9379,-5.4278,0;7.1986,-.5853,0;;5.1713,-4.1439,0;1.0015,0,0;4.3609,-4.7324,0;-.3065,.9518,0;4.86,-3.1936,0;1.3133,.9518,0;3.5493,-4.1454,0;2.0377,-6.3168,0;-.3675,3.0413,0;4.5629,-.355,0;3.6501,.0533,0;5.4758,-.7634,0;3.2418,-.8596,0;1.9323,-5.3224,0;.5008,1.5426,0;3.8596,-3.19,0;8.1115,-.9936,0;7.0958,.4094,0;2.3289,-.4512,0;1.8269,-4.328,0;2.4603,-10.3049,0;6.3886,-1.1717,0;-1.2343,3.54,0;.3494,-4.6192,0;3.0362,1.1299,0;2.5301,-2.745,0;1.3645,3.0439,0;1.8387,-1.8752,0;.5319,-6.3417,0;1.6518,-10.8934,0;3.3742,-10.7108,0;.8762,-7.6938,0;3.462,-7.4197,0;1.0336,-9.19,0;3.6216,-8.9158,0;.0518,-.4973,0;-.4893,-.1031,0;5.4216,-4.5767,0;5.6277,-3.9398,0;1.4904,-.1047,0;.9488,-.4972,0;4.0269,-5.1044,0;4.6957,-5.1037,0;-.7634,.7487,0;-.5571,1.3845,0;5.349,-3.0895,0;4.8085,-2.6963,0;1.5638,1.3845,0;3.3,-4.5788,0;2.5349,-6.2641,0;1.5405,-6.3695,0;-.6169,2.6079,0;-.1182,3.4747,0;4.3588,-.8115,0;4.7671,.1014,0;3.8543,.5097,0;3.1937,.2574,0;5.2716,-1.2198,0;5.6799,-.3069,0;3.6982,-1.0637,0;2.4295,-5.2697,0;8.5165,-.7004,0;8.1629,-1.491,0;7.5009,.7026,0;6.6394,.6136,0;1.9239,-.7444,0;1.37,-4.125,0;6.44,-1.669,0;-1.4836,3.1066,0;-.985,3.9733,0;-1.6677,3.7893,0;
Duplicates	CHEMBL110958_p0_t1;CHEMBL110958_p7_t0;CHEMBL110958_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110958_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110958_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110958_p0_t1.sdf