CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110780_s0_p7 (11664)

Formula C₂₈H₃₉N₆O₅

MW 539.65

InChIKey YSHIHBNJUPKMRT-ZPCDJKOGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 78

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 80

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 11

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.03

logP 4.4684

PSA 180.7

MR 153.308

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.39705

PM7_Total_Energy_ev -6554.94501

PM7_Electronic_Energy_ev -72111.3026

PM7_Dipole_Debye 9.7168

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.149

PM7_LUMO_Energy_ev -3.264

PM7_COSMO_Area_square_ang 496.31

PM7_COSMO_Volue_cubic_ang 663.24

PM7_Electron_Affinity_ev 3.264

PM7_Ionization_Energy_ev 11.149

PM7_Energy_Gap_ev 7.885

PM7_Global_Hardness_ev 3.9425

PM7_Global_Softness_ev 0.2536461636017755

PM7_Chemical_Potential_ev -7.2065

PM7_Electronigativity_ev 7.2065

PM7_Back_Donation_Energy_ev -0.985625

PM7_Electrophilicity_ev 6.586384559289791

OPENEYE_Name [(4~{R})-4-[[(2~{S})-1-[(2~{R})-2-(~{tert}-butoxycarbonylamino)-2-(2-naphthyl)acetyl]pyrrolidine-2-carbonyl]amino]-5-oxo-pentyl]-(diaminomethylene)ammonium

SMILES c1ccc2cc(ccc2c1)C(C(=O)N3CCCC3C(=O)NC(C=O)CCC[NH+]=C(N)N)NC(=O)OC(C)(C)C

Canonical_SMILES O=C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](c1ccc2c(c1)cccc2)NC(=O)OC(C)(C)C)CCC[NH]=C(N)N

InChI 1/C28H38N6O5/c1-28(2,3)39-27(38)33-23(20-13-12-18-8-4-5-9-19(18)16-20)25(37)34-15-7-11-22(34)24(36)32-21(17-35)10-6-14-31-26(29)30/h4-5,8-9,12-13,16-17,21-23H,6-7,10-11,14-15H2,1-3H3,(H,32,36)(H,33,38)(H4,29,30,31)/p+1/fC28H39N6O5/h31-33H,29-30H2/q+1

InChI_3D 1S/C28H39N6O5/c1-28(2,3)39-27(38)33-23(20-13-12-18-8-4-5-9-19(18)16-20)25(37)34-15-7-11-22(34)24(36)32-21(17-35)10-6-14-31-26(29)30/h4-5,8-9,12-13,16-17,21-23,31H,6-7,10-11,14-15,29-30H2,1-3H3,(H,32,36)(H,33,38)/t21-,22+,23-/m1/s1

AuxInfo 1/1/N:20,21,22,1,2,23,16,3,4,24,17,5,6,25,18,7,11,8,9,10,27,19,26,12,13,14,15,28,31,32,29,33,34,30,35,36,37,38,39/E:(1,2,3)(29,30)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;;;;;;s16;s16;s12s17;;;;;s23;s23;s10s13;s11s24;s20s21s22;d14s25;s13s18s19;s14;s14;s12s27;s15s26;d11;d12;d13;d15;s15s28;s1;s2;s3;s4;s5;s6;s7;s11;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s31;s31;s32;s32;s33;s34;s29;/rC:5.4838,6.4301,0;4.612,6.9314,0;5.4828,5.4296,0;3.7392,6.4321,0;4.6185,3.9241,0;3.75,3.4188,0;2.8762,4.9289,0;4.618,4.9242,0;3.7468,5.4266,0;2.8787,3.9212,0;4.8392,-1.5741,0;2.9108,.2372,0;.4993,2.5426,0;2.8795,-5.6272,0;-.1368,3.9077,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.6381,4.7699,0;-1.6396,5.7714,0;-1.6366,3.7714,0;3.1098,-2.9915,0;3.5181,-2.0786,0;2.7014,-3.9043,0;1.3645,3.0439,0;3.9264,-1.1658,0;-1.6381,4.7714,0;2.2931,-4.8171,0;.5008,1.5426,0;2.4712,-6.54,0;3.8742,-5.5244,0;3.0136,-.7575,0;.8632,3.9092,0;4.942,-2.5688,0;3.7208,.8236,0;-.3675,3.0413,0;-.6355,3.0409,0;-.6381,4.7729,0;5.9168,6.6803,0;4.6125,7.4314,0;5.9163,5.1805,0;3.3057,6.6813,0;5.052,3.675,0;3.7509,2.9188,0;2.4434,5.1793,0;5.2443,-1.2809,0;.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;-2.6373,4.2699,0;-2.6389,5.2699,0;-3.1381,4.7691,0;-2.1396,5.7706,0;-1.1396,5.7721,0;-1.6404,6.2714,0;-1.1366,3.7722,0;-2.1366,3.7706,0;-1.6358,3.2714,0;2.6533,-2.7873,0;3.5662,-3.1956,0;3.9745,-2.2828,0;3.0617,-1.8745,0;2.245,-3.7001,0;3.1578,-4.1085,0;1.6152,2.6113,0;4.1306,-.7094,0;1.9738,-6.5914,0;2.7643,-6.945,0;4.1674,-5.9294,0;4.0783,-5.068,0;2.6085,-1.0507,0;1.1125,4.3426,0;1.7958,-4.8685,0;

Duplicates CHEMBL110780_s0_p7;CHEMBL318518_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110780_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110780_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110780_s0_p7.sdf

Formula	C₂₈H₃₉N₆O₅
MW	539.65
InChIKey	YSHIHBNJUPKMRT-ZPCDJKOGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	78
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	80
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	11
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.03
logP	4.4684
PSA	180.7
MR	153.308
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.39705
PM7_Total_Energy_ev	-6554.94501
PM7_Electronic_Energy_ev	-72111.3026
PM7_Dipole_Debye	9.7168
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.149
PM7_LUMO_Energy_ev	-3.264
PM7_COSMO_Area_square_ang	496.31
PM7_COSMO_Volue_cubic_ang	663.24
PM7_Electron_Affinity_ev	3.264
PM7_Ionization_Energy_ev	11.149
PM7_Energy_Gap_ev	7.885
PM7_Global_Hardness_ev	3.9425
PM7_Global_Softness_ev	0.2536461636017755
PM7_Chemical_Potential_ev	-7.2065
PM7_Electronigativity_ev	7.2065
PM7_Back_Donation_Energy_ev	-0.985625
PM7_Electrophilicity_ev	6.586384559289791
OPENEYE_Name	[(4~{R})-4-[[(2~{S})-1-[(2~{R})-2-(~{tert}-butoxycarbonylamino)-2-(2-naphthyl)acetyl]pyrrolidine-2-carbonyl]amino]-5-oxo-pentyl]-(diaminomethylene)ammonium
SMILES	c1ccc2cc(ccc2c1)C(C(=O)N3CCCC3C(=O)NC(C=O)CCC[NH+]=C(N)N)NC(=O)OC(C)(C)C
Canonical_SMILES	O=C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](c1ccc2c(c1)cccc2)NC(=O)OC(C)(C)C)CCC[NH]=C(N)N
InChI	1/C28H38N6O5/c1-28(2,3)39-27(38)33-23(20-13-12-18-8-4-5-9-19(18)16-20)25(37)34-15-7-11-22(34)24(36)32-21(17-35)10-6-14-31-26(29)30/h4-5,8-9,12-13,16-17,21-23H,6-7,10-11,14-15H2,1-3H3,(H,32,36)(H,33,38)(H4,29,30,31)/p+1/fC28H39N6O5/h31-33H,29-30H2/q+1
InChI_3D	1S/C28H39N6O5/c1-28(2,3)39-27(38)33-23(20-13-12-18-8-4-5-9-19(18)16-20)25(37)34-15-7-11-22(34)24(36)32-21(17-35)10-6-14-31-26(29)30/h4-5,8-9,12-13,16-17,21-23,31H,6-7,10-11,14-15,29-30H2,1-3H3,(H,32,36)(H,33,38)/t21-,22+,23-/m1/s1
AuxInfo	1/1/N:20,21,22,1,2,23,16,3,4,24,17,5,6,25,18,7,11,8,9,10,27,19,26,12,13,14,15,28,31,32,29,33,34,30,35,36,37,38,39/E:(1,2,3)(29,30)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;;;;;;s16;s16;s12s17;;;;;s23;s23;s10s13;s11s24;s20s21s22;d14s25;s13s18s19;s14;s14;s12s27;s15s26;d11;d12;d13;d15;s15s28;s1;s2;s3;s4;s5;s6;s7;s11;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s31;s31;s32;s32;s33;s34;s29;/rC:5.4838,6.4301,0;4.612,6.9314,0;5.4828,5.4296,0;3.7392,6.4321,0;4.6185,3.9241,0;3.75,3.4188,0;2.8762,4.9289,0;4.618,4.9242,0;3.7468,5.4266,0;2.8787,3.9212,0;4.8392,-1.5741,0;2.9108,.2372,0;.4993,2.5426,0;2.8795,-5.6272,0;-.1368,3.9077,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.6381,4.7699,0;-1.6396,5.7714,0;-1.6366,3.7714,0;3.1098,-2.9915,0;3.5181,-2.0786,0;2.7014,-3.9043,0;1.3645,3.0439,0;3.9264,-1.1658,0;-1.6381,4.7714,0;2.2931,-4.8171,0;.5008,1.5426,0;2.4712,-6.54,0;3.8742,-5.5244,0;3.0136,-.7575,0;.8632,3.9092,0;4.942,-2.5688,0;3.7208,.8236,0;-.3675,3.0413,0;-.6355,3.0409,0;-.6381,4.7729,0;5.9168,6.6803,0;4.6125,7.4314,0;5.9163,5.1805,0;3.3057,6.6813,0;5.052,3.675,0;3.7509,2.9188,0;2.4434,5.1793,0;5.2443,-1.2809,0;.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;-2.6373,4.2699,0;-2.6389,5.2699,0;-3.1381,4.7691,0;-2.1396,5.7706,0;-1.1396,5.7721,0;-1.6404,6.2714,0;-1.1366,3.7722,0;-2.1366,3.7706,0;-1.6358,3.2714,0;2.6533,-2.7873,0;3.5662,-3.1956,0;3.9745,-2.2828,0;3.0617,-1.8745,0;2.245,-3.7001,0;3.1578,-4.1085,0;1.6152,2.6113,0;4.1306,-.7094,0;1.9738,-6.5914,0;2.7643,-6.945,0;4.1674,-5.9294,0;4.0783,-5.068,0;2.6085,-1.0507,0;1.1125,4.3426,0;1.7958,-4.8685,0;
Duplicates	CHEMBL110780_s0_p7;CHEMBL318518_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110780_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110780_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110780_s0_p7.sdf