CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195109_p7 (2537782)

Formula C₃₂H₅₁N₈O₁₂

MW 739.8

InChIKey RQEMROMBXOBJJU-YXVMSEBHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 104

Number_Heavy_Atoms 52

Number_Rings 2

Number_Bonds 105

Rotat_Bonds 32

Unbranched_Chain 5

Chiral_Centers 7

ONatoms 20

HB_Donor 12

HB_Acceptor 12

OpenEye_HB_Donors 15

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 20

Lipinski_Violations 3

XLogP3 0

XLogP -4

logP -4.6538

PSA 339.31

MR 186.699

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -367.84275

PM7_Total_Energy_ev -9647.5538

PM7_Electronic_Energy_ev -116363.60523

PM7_Dipole_Debye 24.27391

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.267

PM7_LUMO_Energy_ev -3.232

PM7_COSMO_Area_square_ang 655.56

PM7_COSMO_Volue_cubic_ang 870.91

PM7_Electron_Affinity_ev 3.232

PM7_Ionization_Energy_ev 10.267

PM7_Energy_Gap_ev 7.035

PM7_Global_Hardness_ev 3.5175

PM7_Global_Softness_ev 0.28429282160625446

PM7_Chemical_Potential_ev -6.7495

PM7_Electronigativity_ev 6.7495

PM7_Back_Donation_Energy_ev -0.879375

PM7_Electrophilicity_ev 6.475586389481165

OPENEYE_Name (2~{S})-6-azaniumyl-2-[[2-[[(2~{S})-1-[(2~{S},3~{R})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-azaniumyl-3-hydroxy-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]hexanoate

SMILES c1cc(ccc1CC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NCC(=O)NC(C(=O)[O-])CCCC[NH3+])C(C)O)CO)NC(=O)C(CO)[NH3+])O

Canonical_SMILES [NH3+]CCCC[C@@H](C(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)[NH3+])Cc1ccc(cc1)O)CO

InChI 1/C32H50N8O12/c1-17(43)26(31(50)40-12-4-6-24(40)30(49)35-14-25(45)36-21(32(51)52)5-2-3-11-33)39-29(48)23(16-42)38-28(47)22(37-27(46)20(34)15-41)13-18-7-9-19(44)10-8-18/h7-10,17,20-24,26,41-44H,2-6,11-16,33-34H2,1H3,(H,35,49)(H,36,45)(H,37,46)(H,38,47)(H,39,48)(H,51,52)/p+1/fC32H51N8O12/h33-39H/q+1

InChI_3D 1S/C32H50N8O12/c1-17(43)26(31(50)40-12-4-6-24(40)30(49)35-14-25(45)36-21(32(51)52)5-2-3-11-33)39-29(48)23(16-42)38-28(47)22(37-27(46)20(34)15-41)13-18-7-9-19(44)10-8-18/h7-10,17,20-24,26,41-44H,2-6,11-16,33-34H2,1H3,(H,35,49)(H,36,45)(H,37,46)(H,38,47)(H,39,48)(H,51,52)/p+2/t17-,20+,21+,22+,23+,24+,26+/m1/s1

AuxInfo 1/1/N:18,21,22,14,23,15,1,2,3,4,24,16,19,20,26,25,32,5,6,30,31,29,28,17,9,27,12,11,10,7,8,13,34,35,36,40,39,38,37,33,51,50,52,48,43,46,45,44,41,42,47,49/E:(7,8)(9,10)(51,52)/F:m/E:m/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+N+NNNNNOOOOOOOOO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;;s14;s14;s7s15;;s5;s9;;s21;s21;s22;;;s8;s10s25;s11s19;s12s26;s13s23;s18s27;s8s16s17;s24;s30;s7s20;s10s27;s11s28;s12s29;s9s31;d7;d8;d9;d10;d11;d12;d13;s6;s13;s25;s26;s32;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s32;s34;s34;s35;s35;s36;s37;s38;s39;s40;s48;s50;s51;s52;s34;s35;/rC:-3.3399,10.3848,0;-4.2051,8.881,0;-4.2112,10.8861,0;-5.0764,9.3822,0;-3.3413,9.3848,0;-5.0839,10.3874,0;1.8142,1.8173,0;.4981,3.2926,0;3.8124,.0831,0;-.3713,5.5233,0;-.741,7.8888,0;-.1091,9.2558,0;5.8105,-1.6511,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.7341,3.4232,0;-2.4745,8.8861,0;3.3133,.9497,0;7.0446,.2136,0;7.9111,.7127,0;6.178,-.2854,0;8.7777,1.2118,0;.626,7.2569,0;-.4772,10.6212,0;-.3687,3.7913,0;.1274,6.3901,0;-1.6077,8.3875,0;.3896,10.1226,0;5.3115,-.7845,0;-1.2355,4.2899,0;.5008,1.5426,0;9.6442,1.7109,0;1.2564,9.6239,0;2.8142,1.8162,0;.13,4.6581,0;-.7394,6.8888,0;-1.1091,9.2543,0;4.8124,.082,0;1.3151,2.6838,0;1.3634,3.7939,0;3.3115,-.7824,0;-1.3713,5.5218,0;.1243,8.3901,0;.3923,8.3905,0;6.8105,-1.6521,0;-5.9507,10.886,0;5.3096,-2.5166,0;1.1247,8.1237,0;-1.344,11.1199,0;-2.1022,4.7886,0;-2.907,10.6349,0;-4.2037,8.381,0;-4.2105,11.3861,0;-5.5083,9.1303,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-1.3007,3.1738,0;-2.1675,3.6725,0;-1.9835,2.9898,0;-2.7239,8.4527,0;-2.2252,9.3195,0;2.88,.7001,0;3.7466,1.1992,0;6.795,.6469,0;7.2941,-.2196,0;7.6616,1.146,0;8.1607,.2794,0;5.9285,.1478,0;6.4276,-.7187,0;8.5281,1.6451,0;9.0272,.7785,0;1.0594,7.0076,0;.1926,7.5062,0;-.7265,10.1878,0;-.2278,11.0546,0;-.618,3.3579,0;.5608,6.1408,0;-1.8571,7.9541,0;.6389,10.556,0;4.8782,-1.034,0;-.9861,4.7233,0;9.3947,2.1442,0;9.8938,1.2776,0;1.5057,10.0573,0;1.0071,9.1905,0;3.0647,2.249,0;.63,4.6588,0;-1.1721,6.6381,0;-1.3597,9.6869,0;5.0628,.5148,0;-5.9515,11.386,0;1.6247,8.1245,0;-1.7766,10.8693,0;-2.5349,4.538,0;10.0775,1.9604,0;1.6898,9.3746,0;

Duplicates CHEMBL5195109_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195109_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195109_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195109_p7.sdf

Formula	C₃₂H₅₁N₈O₁₂
MW	739.8
InChIKey	RQEMROMBXOBJJU-YXVMSEBHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	104
Number_Heavy_Atoms	52
Number_Rings	2
Number_Bonds	105
Rotat_Bonds	32
Unbranched_Chain	5
Chiral_Centers	7
ONatoms	20
HB_Donor	12
HB_Acceptor	12
OpenEye_HB_Donors	15
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	20
Lipinski_Violations	3
XLogP3	0
XLogP	-4
logP	-4.6538
PSA	339.31
MR	186.699
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-367.84275
PM7_Total_Energy_ev	-9647.5538
PM7_Electronic_Energy_ev	-116363.60523
PM7_Dipole_Debye	24.27391
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.267
PM7_LUMO_Energy_ev	-3.232
PM7_COSMO_Area_square_ang	655.56
PM7_COSMO_Volue_cubic_ang	870.91
PM7_Electron_Affinity_ev	3.232
PM7_Ionization_Energy_ev	10.267
PM7_Energy_Gap_ev	7.035
PM7_Global_Hardness_ev	3.5175
PM7_Global_Softness_ev	0.28429282160625446
PM7_Chemical_Potential_ev	-6.7495
PM7_Electronigativity_ev	6.7495
PM7_Back_Donation_Energy_ev	-0.879375
PM7_Electrophilicity_ev	6.475586389481165
OPENEYE_Name	(2~{S})-6-azaniumyl-2-[[2-[[(2~{S})-1-[(2~{S},3~{R})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-azaniumyl-3-hydroxy-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]hexanoate
SMILES	c1cc(ccc1CC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NCC(=O)NC(C(=O)[O-])CCCC[NH3+])C(C)O)CO)NC(=O)C(CO)[NH3+])O
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)[NH3+])Cc1ccc(cc1)O)CO
InChI	1/C32H50N8O12/c1-17(43)26(31(50)40-12-4-6-24(40)30(49)35-14-25(45)36-21(32(51)52)5-2-3-11-33)39-29(48)23(16-42)38-28(47)22(37-27(46)20(34)15-41)13-18-7-9-19(44)10-8-18/h7-10,17,20-24,26,41-44H,2-6,11-16,33-34H2,1H3,(H,35,49)(H,36,45)(H,37,46)(H,38,47)(H,39,48)(H,51,52)/p+1/fC32H51N8O12/h33-39H/q+1
InChI_3D	1S/C32H50N8O12/c1-17(43)26(31(50)40-12-4-6-24(40)30(49)35-14-25(45)36-21(32(51)52)5-2-3-11-33)39-29(48)23(16-42)38-28(47)22(37-27(46)20(34)15-41)13-18-7-9-19(44)10-8-18/h7-10,17,20-24,26,41-44H,2-6,11-16,33-34H2,1H3,(H,35,49)(H,36,45)(H,37,46)(H,38,47)(H,39,48)(H,51,52)/p+2/t17-,20+,21+,22+,23+,24+,26+/m1/s1
AuxInfo	1/1/N:18,21,22,14,23,15,1,2,3,4,24,16,19,20,26,25,32,5,6,30,31,29,28,17,9,27,12,11,10,7,8,13,34,35,36,40,39,38,37,33,51,50,52,48,43,46,45,44,41,42,47,49/E:(7,8)(9,10)(51,52)/F:m/E:m/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+N+NNNNNOOOOOOOOO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;;s14;s14;s7s15;;s5;s9;;s21;s21;s22;;;s8;s10s25;s11s19;s12s26;s13s23;s18s27;s8s16s17;s24;s30;s7s20;s10s27;s11s28;s12s29;s9s31;d7;d8;d9;d10;d11;d12;d13;s6;s13;s25;s26;s32;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s32;s34;s34;s35;s35;s36;s37;s38;s39;s40;s48;s50;s51;s52;s34;s35;/rC:-3.3399,10.3848,0;-4.2051,8.881,0;-4.2112,10.8861,0;-5.0764,9.3822,0;-3.3413,9.3848,0;-5.0839,10.3874,0;1.8142,1.8173,0;.4981,3.2926,0;3.8124,.0831,0;-.3713,5.5233,0;-.741,7.8888,0;-.1091,9.2558,0;5.8105,-1.6511,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.7341,3.4232,0;-2.4745,8.8861,0;3.3133,.9497,0;7.0446,.2136,0;7.9111,.7127,0;6.178,-.2854,0;8.7777,1.2118,0;.626,7.2569,0;-.4772,10.6212,0;-.3687,3.7913,0;.1274,6.3901,0;-1.6077,8.3875,0;.3896,10.1226,0;5.3115,-.7845,0;-1.2355,4.2899,0;.5008,1.5426,0;9.6442,1.7109,0;1.2564,9.6239,0;2.8142,1.8162,0;.13,4.6581,0;-.7394,6.8888,0;-1.1091,9.2543,0;4.8124,.082,0;1.3151,2.6838,0;1.3634,3.7939,0;3.3115,-.7824,0;-1.3713,5.5218,0;.1243,8.3901,0;.3923,8.3905,0;6.8105,-1.6521,0;-5.9507,10.886,0;5.3096,-2.5166,0;1.1247,8.1237,0;-1.344,11.1199,0;-2.1022,4.7886,0;-2.907,10.6349,0;-4.2037,8.381,0;-4.2105,11.3861,0;-5.5083,9.1303,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-1.3007,3.1738,0;-2.1675,3.6725,0;-1.9835,2.9898,0;-2.7239,8.4527,0;-2.2252,9.3195,0;2.88,.7001,0;3.7466,1.1992,0;6.795,.6469,0;7.2941,-.2196,0;7.6616,1.146,0;8.1607,.2794,0;5.9285,.1478,0;6.4276,-.7187,0;8.5281,1.6451,0;9.0272,.7785,0;1.0594,7.0076,0;.1926,7.5062,0;-.7265,10.1878,0;-.2278,11.0546,0;-.618,3.3579,0;.5608,6.1408,0;-1.8571,7.9541,0;.6389,10.556,0;4.8782,-1.034,0;-.9861,4.7233,0;9.3947,2.1442,0;9.8938,1.2776,0;1.5057,10.0573,0;1.0071,9.1905,0;3.0647,2.249,0;.63,4.6588,0;-1.1721,6.6381,0;-1.3597,9.6869,0;5.0628,.5148,0;-5.9515,11.386,0;1.6247,8.1245,0;-1.7766,10.8693,0;-2.5349,4.538,0;10.0775,1.9604,0;1.6898,9.3746,0;
Duplicates	CHEMBL5195109_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195109_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195109_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195109_p7.sdf