CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106202_s0_p7 (6517)

Formula C₂₉H₄₃N₇O₈

MW 617.7

InChIKey NTRNTTCHZGZBAI-JPDFUJALNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 44

Number_Rings 2

Number_Bonds 89

Rotat_Bonds 22

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 15

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -0.43

logP 2.5372

PSA 247.1

MR 164.61

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -340.79224

PM7_Total_Energy_ev -7810.0237

PM7_Electronic_Energy_ev -93825.44437

PM7_Dipole_Debye 7.31507

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.245

PM7_LUMO_Energy_ev -0.788

PM7_COSMO_Area_square_ang 501.88

PM7_COSMO_Volue_cubic_ang 754.88

PM7_Electron_Affinity_ev 0.788

PM7_Ionization_Energy_ev 9.245

PM7_Energy_Gap_ev 8.457

PM7_Global_Hardness_ev 4.2285

PM7_Global_Softness_ev 0.23649048125812935

PM7_Chemical_Potential_ev -5.0165

PM7_Electronigativity_ev 5.0165

PM7_Back_Donation_Energy_ev -1.057125

PM7_Electrophilicity_ev 2.975673672697174

OPENEYE_Name (3~{S})-3-(~{tert}-butoxycarbonylamino)-4-[(2~{R})-2-[[(1~{S})-4-(diaminomethyleneammonio)-1-[2-oxo-2-(2-phenylethylamino)acetyl]butyl]carbamoyl]pyrrolidin-1-yl]-4-oxo-butanoate

SMILES c1ccc(cc1)CCNC(=O)C(=O)C(CCC[NH+]=C(N)N)NC(=O)C2CCCN2C(=O)C(CC(=O)[O-])NC(=O)OC(C)(C)C

Canonical_SMILES NC(=[NH]CCC[C@@H](C(=O)C(=O)NCCc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)CC(=O)O)N

InChI 1/C29H43N7O8/c1-29(2,3)44-28(43)35-20(17-22(37)38)26(42)36-16-8-12-21(36)24(40)34-19(11-7-14-33-27(30)31)23(39)25(41)32-15-13-18-9-5-4-6-10-18/h4-6,9-10,19-21H,7-8,11-17H2,1-3H3,(H,32,41)(H,34,40)(H,35,43)(H,37,38)(H4,30,31,33)/f/h32-35H,30-31H2

InChI_3D 1S/C29H44N7O8/c1-29(2,3)44-28(43)35-20(17-22(37)38)26(42)36-16-8-12-21(36)24(40)34-19(11-7-14-33-27(30)31)23(39)25(41)32-15-13-18-9-5-4-6-10-18/h4-6,9-10,19-21,33H,7-8,11-17,30-31H2,1-3H3,(H,32,41)(H,34,40)(H,35,43)(H,37,38)/t19-,20-,21+/m0/s1

AuxInfo 1/1/N:18,19,20,1,2,3,23,14,4,5,24,15,21,25,26,16,22,6,27,28,17,11,7,9,8,10,12,13,29,32,33,34,30,35,36,31,41,43,37,39,38,40,42,44/E:(1,2,3)(5,6)(9,10)(30,31)(37,38)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNNOOOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;;;;;;s14;s14;s9s15;;;;s6;s11;;s23;s23;s21;s7s24;s10s22;s18s19s20;d12s25;s10s16s17;s12;s12;s8s26;s9s27;s13s28;d7;d8;d9;d10;d11;d13;s11;s13s29;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s32;s32;s33;s33;s34;s35;s36;s30;/rC:5.0397,-4.3305,0;4.1728,-3.8321,0;5.9078,-3.8339,0;4.1738,-2.8269,0;5.9088,-2.8287,0;5.0419,-2.3201,0;4.1806,2.1808,0;4.1796,1.1808,0;1.8142,1.8173,0;.4981,3.2926,0;-2.1022,4.7886,0;6.3188,6.1426,0;-.3713,5.5233,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.8753,8.1206,0;-1.2392,6.754,0;.4913,7.7567,0;5.0429,-1.3201,0;-1.2355,4.2899,0;4.317,4.4127,0;3.8161,3.5472,0;4.8179,5.2782,0;5.044,-.3201,0;3.3151,2.6817,0;-.3687,3.7913,0;-.374,7.2554,0;5.3188,6.1437,0;.5008,1.5426,0;6.8179,5.2761,0;6.8197,7.0081,0;5.0451,.6799,0;2.8142,1.8162,0;.13,4.6581,0;5.0472,2.6799,0;3.313,.6817,0;1.3151,2.6838,0;1.3634,3.7939,0;-2.9675,4.2873,0;-1.3713,5.5218,0;-2.1038,5.7886,0;.1274,6.3901,0;5.0392,-4.8305,0;3.7398,-4.0823,0;6.3401,-4.085,0;3.7403,-2.5777,0;6.3428,-2.5805,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-.4427,8.3713,0;-1.3079,7.87,0;-1.1259,8.5533,0;-1.4899,7.1867,0;-1.6718,6.5034,0;-.9886,6.3214,0;.742,7.3241,0;.9239,8.0074,0;.2406,8.1893,0;4.5429,-1.3196,0;5.5429,-1.3207,0;-1.4848,3.8566,0;-.9861,4.7233,0;4.7497,4.1622,0;3.8842,4.6632,0;3.3833,3.7977,0;4.2488,3.2968,0;5.2507,5.0277,0;4.3852,5.5287,0;4.544,-.3196,0;5.544,-.3207,0;2.8824,2.9322,0;-.618,3.3579,0;6.5674,4.8433,0;7.3179,5.2755,0;7.3197,7.0076,0;6.5702,7.4414,0;5.4783,.9294,0;3.0638,1.3829,0;.63,4.6588,0;5.0693,6.577,0;

Duplicates CHEMBL106202_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106202_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106202_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106202_s0_p7.sdf

Formula	C₂₉H₄₃N₇O₈
MW	617.7
InChIKey	NTRNTTCHZGZBAI-JPDFUJALNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	44
Number_Rings	2
Number_Bonds	89
Rotat_Bonds	22
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	15
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-0.43
logP	2.5372
PSA	247.1
MR	164.61
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-340.79224
PM7_Total_Energy_ev	-7810.0237
PM7_Electronic_Energy_ev	-93825.44437
PM7_Dipole_Debye	7.31507
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.245
PM7_LUMO_Energy_ev	-0.788
PM7_COSMO_Area_square_ang	501.88
PM7_COSMO_Volue_cubic_ang	754.88
PM7_Electron_Affinity_ev	0.788
PM7_Ionization_Energy_ev	9.245
PM7_Energy_Gap_ev	8.457
PM7_Global_Hardness_ev	4.2285
PM7_Global_Softness_ev	0.23649048125812935
PM7_Chemical_Potential_ev	-5.0165
PM7_Electronigativity_ev	5.0165
PM7_Back_Donation_Energy_ev	-1.057125
PM7_Electrophilicity_ev	2.975673672697174
OPENEYE_Name	(3~{S})-3-(~{tert}-butoxycarbonylamino)-4-[(2~{R})-2-[[(1~{S})-4-(diaminomethyleneammonio)-1-[2-oxo-2-(2-phenylethylamino)acetyl]butyl]carbamoyl]pyrrolidin-1-yl]-4-oxo-butanoate
SMILES	c1ccc(cc1)CCNC(=O)C(=O)C(CCC[NH+]=C(N)N)NC(=O)C2CCCN2C(=O)C(CC(=O)[O-])NC(=O)OC(C)(C)C
Canonical_SMILES	NC(=[NH]CCC[C@@H](C(=O)C(=O)NCCc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)CC(=O)O)N
InChI	1/C29H43N7O8/c1-29(2,3)44-28(43)35-20(17-22(37)38)26(42)36-16-8-12-21(36)24(40)34-19(11-7-14-33-27(30)31)23(39)25(41)32-15-13-18-9-5-4-6-10-18/h4-6,9-10,19-21H,7-8,11-17H2,1-3H3,(H,32,41)(H,34,40)(H,35,43)(H,37,38)(H4,30,31,33)/f/h32-35H,30-31H2
InChI_3D	1S/C29H44N7O8/c1-29(2,3)44-28(43)35-20(17-22(37)38)26(42)36-16-8-12-21(36)24(40)34-19(11-7-14-33-27(30)31)23(39)25(41)32-15-13-18-9-5-4-6-10-18/h4-6,9-10,19-21,33H,7-8,11-17,30-31H2,1-3H3,(H,32,41)(H,34,40)(H,35,43)(H,37,38)/t19-,20-,21+/m0/s1
AuxInfo	1/1/N:18,19,20,1,2,3,23,14,4,5,24,15,21,25,26,16,22,6,27,28,17,11,7,9,8,10,12,13,29,32,33,34,30,35,36,31,41,43,37,39,38,40,42,44/E:(1,2,3)(5,6)(9,10)(30,31)(37,38)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNNOOOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;;;;;;s14;s14;s9s15;;;;s6;s11;;s23;s23;s21;s7s24;s10s22;s18s19s20;d12s25;s10s16s17;s12;s12;s8s26;s9s27;s13s28;d7;d8;d9;d10;d11;d13;s11;s13s29;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s32;s32;s33;s33;s34;s35;s36;s30;/rC:5.0397,-4.3305,0;4.1728,-3.8321,0;5.9078,-3.8339,0;4.1738,-2.8269,0;5.9088,-2.8287,0;5.0419,-2.3201,0;4.1806,2.1808,0;4.1796,1.1808,0;1.8142,1.8173,0;.4981,3.2926,0;-2.1022,4.7886,0;6.3188,6.1426,0;-.3713,5.5233,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.8753,8.1206,0;-1.2392,6.754,0;.4913,7.7567,0;5.0429,-1.3201,0;-1.2355,4.2899,0;4.317,4.4127,0;3.8161,3.5472,0;4.8179,5.2782,0;5.044,-.3201,0;3.3151,2.6817,0;-.3687,3.7913,0;-.374,7.2554,0;5.3188,6.1437,0;.5008,1.5426,0;6.8179,5.2761,0;6.8197,7.0081,0;5.0451,.6799,0;2.8142,1.8162,0;.13,4.6581,0;5.0472,2.6799,0;3.313,.6817,0;1.3151,2.6838,0;1.3634,3.7939,0;-2.9675,4.2873,0;-1.3713,5.5218,0;-2.1038,5.7886,0;.1274,6.3901,0;5.0392,-4.8305,0;3.7398,-4.0823,0;6.3401,-4.085,0;3.7403,-2.5777,0;6.3428,-2.5805,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-.4427,8.3713,0;-1.3079,7.87,0;-1.1259,8.5533,0;-1.4899,7.1867,0;-1.6718,6.5034,0;-.9886,6.3214,0;.742,7.3241,0;.9239,8.0074,0;.2406,8.1893,0;4.5429,-1.3196,0;5.5429,-1.3207,0;-1.4848,3.8566,0;-.9861,4.7233,0;4.7497,4.1622,0;3.8842,4.6632,0;3.3833,3.7977,0;4.2488,3.2968,0;5.2507,5.0277,0;4.3852,5.5287,0;4.544,-.3196,0;5.544,-.3207,0;2.8824,2.9322,0;-.618,3.3579,0;6.5674,4.8433,0;7.3179,5.2755,0;7.3197,7.0076,0;6.5702,7.4414,0;5.4783,.9294,0;3.0638,1.3829,0;.63,4.6588,0;5.0693,6.577,0;
Duplicates	CHEMBL106202_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106202_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106202_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106202_s0_p7.sdf