CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108335_p7_t0 (8898)

Formula C₄₇H₆₀N₁₂O₆

MW 889.07

InChIKey RVWNMGKSNGWLOL-WKHUNFQYNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 125

Number_Heavy_Atoms 65

Number_Rings 6

Number_Bonds 130

Rotat_Bonds 28

Unbranched_Chain 5

Chiral_Centers 6

ONatoms 18

HB_Donor 11

HB_Acceptor 7

OpenEye_HB_Donors 16

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP 0.82

logP 2.558

PSA 304.13

MR 247.68

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 124.53105

PM7_Total_Energy_ev -10577.56685

PM7_Electronic_Energy_ev -147543.61281

PM7_Dipole_Debye 40.90173

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.352

PM7_LUMO_Energy_ev -5.017

PM7_COSMO_Area_square_ang 764.92

PM7_COSMO_Volue_cubic_ang 1107.22

PM7_Electron_Affinity_ev 5.017

PM7_Ionization_Energy_ev 11.352

PM7_Energy_Gap_ev 6.335

PM7_Global_Hardness_ev 3.1675

PM7_Global_Softness_ev 0.31570639305445936

PM7_Chemical_Potential_ev -8.1845

PM7_Electronigativity_ev 8.1845

PM7_Back_Donation_Energy_ev -0.791875

PM7_Electrophilicity_ev 10.573960576164167

OPENEYE_Name [(5~{S})-6-amino-5-[[(2~{R})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{R})-2-[[(2~{S})-2-azaniumyl-3-(1~{H}-imidazol-4-yl)propanoyl]amino]-3-(2-methyl-1~{H}-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1~{H}-indol-3-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]-6-oxo-hexyl]ammonium

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)N)CCCC[NH3+])NC(=O)C(Cc2c[nH]c3c2cccc3)NC(=O)C(C)NC(=O)C(Cc4c5ccccc5[nH]c4C)NC(=O)C(Cc6c[nH]cn6)[NH3+]

Canonical_SMILES [NH3+]CCCC[C@@H](C(=O)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@@H](Cc1c(C)[nH]c2c1cccc2)NC(=O)[C@H](Cc1c[nH]cn1)[NH3+])C

InChI 1/C47H58N12O6/c1-27-34(33-15-7-9-17-37(33)54-27)23-41(58-44(62)35(49)22-31-25-51-26-53-31)45(63)55-28(2)43(61)57-40(21-30-24-52-36-16-8-6-14-32(30)36)47(65)59-39(20-29-12-4-3-5-13-29)46(64)56-38(42(50)60)18-10-11-19-48/h3-9,12-17,24-26,28,35,38-41,52,54H,10-11,18-23,48-49H2,1-2H3,(H2,50,60)(H,51,53)(H,55,63)(H,56,64)(H,57,61)(H,58,62)(H,59,65)/p+2/fC47H60N12O6/h48-49,51,55-59H,50H2/q+2

InChI_3D 1S/C47H58N12O6/c1-27-34(33-15-7-9-17-37(33)54-27)23-41(58-44(62)35(49)22-31-25-51-26-53-31)45(63)55-28(2)43(61)57-40(21-30-24-52-36-16-8-6-14-32(30)36)47(65)59-39(20-29-12-4-3-5-13-29)46(64)56-38(42(50)60)18-10-11-19-48/h3-9,12-17,24-26,28,35,38-41,52,54H,10-11,18-23,48-49H2,1-2H3,(H2,50,60)(H,51,53)(H,55,63)(H,56,64)(H,57,61)(H,58,62)(H,59,65)/p+2/t28-,35-,38-,39+,40-,41+/m0/s1

AuxInfo 1/1/N:32,33,1,4,5,2,3,6,7,38,39,10,11,8,9,12,13,40,41,34,35,37,36,14,15,16,25,43,19,20,24,17,18,21,47,22,23,42,44,45,46,26,27,31,30,28,29,53,54,52,49,50,48,51,56,55,58,59,57,60,61,65,64,62,63/E:(4,5)(12,13)/F:m/E:m/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+N+NNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;d3;s2;s3;s4;d5;s6;s7;;;;d8;d9;d10s11;d14s17;s18;d12s17;d13s18;d15;d21;;;;;;;s25;;s19;s20;s21;s24;;s38;s38;s39;s26s40;s27s33;s28s34;s29s35;s30s36;s31s37;d16s24;s15s16;s14s22;s23s25;s26;s41;s47;s28s42;s30s43;s29s44;s27s45;s31s46;d26;d27;d28;d29;d30;d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s43;s44;s45;s46;s47;s49;s50;s51;s52;s52;s53;s53;s54;s54;s55;s56;s57;s58;s59;s53;s54;/rC:2.6725,-8.3382,0;;5.2312,3.7282,0;1.6937,-8.1331,0;3.3438,-7.597,0;0,1.0058,0;5.7341,4.5992,0;.868,-.4978,0;5.734,2.8631,0;1.3831,-7.1771,0;3.0332,-6.641,0;.868,1.5138,0;6.7398,4.6052,0;3.2858,.5023,0;7.9282,-3.5768,0;9.0102,-4.7819,0;1.736,-.0012,0;6.734,2.8591,0;2.0513,-6.4262,0;2.6938,-.3125,0;7.4078,2.1106,0;1.736,1.0058,0;7.2375,3.7312,0;8.8412,-3.1689,0;8.3279,2.5203,0;-1.266,-3.4389,0;4.7025,-1.6408,0;1.1244,-3.573,0;2.5924,-3.2369,0;6.0138,.3623,0;8.279,-1.0047,0;9.194,2.0203,0;5.9625,-2.2829,0;1.7423,-5.4751,0;3.2345,-1.9769,0;7.1999,1.1325,0;9.0492,-2.1908,0;-1.8612,-5.5943,0;-2.5304,-6.3374,0;-1.1921,-4.8512,0;-3.1996,-7.0806,0;-.5229,-4.1081,0;5.6536,-1.3319,0;1.4334,-4.524,0;3.5435,-2.9279,0;6.9919,.1544,0;9.2571,-1.2126,0;9.5103,-3.914,0;8.028,-4.5721,0;2.6938,1.3169,0;8.2225,3.5217,0;-2.2171,-3.7479,0;-3.8687,-7.8237,0;9.4651,-.2345,0;.1463,-3.365,0;5.3446,-.3808,0;2.3844,-4.2151,0;4.4945,-2.619,0;7.97,-.0536,0;-1.0581,-2.4608,0;3.9594,-.9717,0;1.7936,-2.8298,0;1.8493,-2.5678,0;5.7048,1.3134,0;7.6098,-1.7478,0;2.8269,-8.8137,0;-.4327,-.2506,0;4.7312,3.7274,0;1.3596,-8.5051,0;3.8327,-7.7017,0;-.4337,1.2545,0;5.4828,5.0315,0;.8677,-.9978,0;5.4838,2.4302,0;.8937,-7.0745,0;3.3689,-6.2704,0;.868,2.0138,0;6.9898,5.0382,0;3.7858,.5023,0;7.4956,-3.3261,0;9.2136,-5.2387,0;9.4439,2.4533,0;8.944,1.5873,0;9.627,1.7703,0;6.4381,-2.1285,0;5.487,-2.4374,0;6.117,-2.7585,0;1.2668,-5.6296,0;2.2179,-5.3206,0;2.759,-2.1314,0;3.71,-1.8224,0;6.7108,1.2365,0;7.6889,1.0285,0;8.5601,-2.0868,0;9.5383,-2.2948,0;-1.4897,-5.9289,0;-2.2328,-5.2597,0;-2.1589,-6.672,0;-2.902,-6.0029,0;-.8205,-5.1858,0;-1.5636,-4.5166,0;-2.828,-7.4151,0;-3.5711,-6.746,0;-.1514,-4.4427,0;6.1291,-1.1774,0;.9578,-4.6785,0;3.698,-3.4035,0;6.8879,-.3347,0;9.7462,-1.3166,0;7.6554,-4.9056,0;2.8483,1.7924,0;8.5941,3.8563,0;-2.5886,-3.4133,0;-2.3211,-4.237,0;-3.4972,-8.1582,0;-4.2403,-7.4891,0;9.9542,-.3385,0;8.976,-.1305,0;-.0082,-2.8895,0;4.8555,-.2768,0;2.756,-4.5496,0;4.8661,-2.9536,0;8.3046,.318,0;-4.2033,-8.1952,0;9.5691,.2546,0;

Duplicates CHEMBL108335_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108335_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108335_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108335_p7_t0.sdf

Formula	C₄₇H₆₀N₁₂O₆
MW	889.07
InChIKey	RVWNMGKSNGWLOL-WKHUNFQYNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	125
Number_Heavy_Atoms	65
Number_Rings	6
Number_Bonds	130
Rotat_Bonds	28
Unbranched_Chain	5
Chiral_Centers	6
ONatoms	18
HB_Donor	11
HB_Acceptor	7
OpenEye_HB_Donors	16
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	0.82
logP	2.558
PSA	304.13
MR	247.68
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	124.53105
PM7_Total_Energy_ev	-10577.56685
PM7_Electronic_Energy_ev	-147543.61281
PM7_Dipole_Debye	40.90173
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.352
PM7_LUMO_Energy_ev	-5.017
PM7_COSMO_Area_square_ang	764.92
PM7_COSMO_Volue_cubic_ang	1107.22
PM7_Electron_Affinity_ev	5.017
PM7_Ionization_Energy_ev	11.352
PM7_Energy_Gap_ev	6.335
PM7_Global_Hardness_ev	3.1675
PM7_Global_Softness_ev	0.31570639305445936
PM7_Chemical_Potential_ev	-8.1845
PM7_Electronigativity_ev	8.1845
PM7_Back_Donation_Energy_ev	-0.791875
PM7_Electrophilicity_ev	10.573960576164167
OPENEYE_Name	[(5~{S})-6-amino-5-[[(2~{R})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{R})-2-[[(2~{S})-2-azaniumyl-3-(1~{H}-imidazol-4-yl)propanoyl]amino]-3-(2-methyl-1~{H}-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1~{H}-indol-3-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]-6-oxo-hexyl]ammonium
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)N)CCCC[NH3+])NC(=O)C(Cc2c[nH]c3c2cccc3)NC(=O)C(C)NC(=O)C(Cc4c5ccccc5[nH]c4C)NC(=O)C(Cc6c[nH]cn6)[NH3+]
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@@H](Cc1c(C)[nH]c2c1cccc2)NC(=O)[C@H](Cc1c[nH]cn1)[NH3+])C
InChI	1/C47H58N12O6/c1-27-34(33-15-7-9-17-37(33)54-27)23-41(58-44(62)35(49)22-31-25-51-26-53-31)45(63)55-28(2)43(61)57-40(21-30-24-52-36-16-8-6-14-32(30)36)47(65)59-39(20-29-12-4-3-5-13-29)46(64)56-38(42(50)60)18-10-11-19-48/h3-9,12-17,24-26,28,35,38-41,52,54H,10-11,18-23,48-49H2,1-2H3,(H2,50,60)(H,51,53)(H,55,63)(H,56,64)(H,57,61)(H,58,62)(H,59,65)/p+2/fC47H60N12O6/h48-49,51,55-59H,50H2/q+2
InChI_3D	1S/C47H58N12O6/c1-27-34(33-15-7-9-17-37(33)54-27)23-41(58-44(62)35(49)22-31-25-51-26-53-31)45(63)55-28(2)43(61)57-40(21-30-24-52-36-16-8-6-14-32(30)36)47(65)59-39(20-29-12-4-3-5-13-29)46(64)56-38(42(50)60)18-10-11-19-48/h3-9,12-17,24-26,28,35,38-41,52,54H,10-11,18-23,48-49H2,1-2H3,(H2,50,60)(H,51,53)(H,55,63)(H,56,64)(H,57,61)(H,58,62)(H,59,65)/p+2/t28-,35-,38-,39+,40-,41+/m0/s1
AuxInfo	1/1/N:32,33,1,4,5,2,3,6,7,38,39,10,11,8,9,12,13,40,41,34,35,37,36,14,15,16,25,43,19,20,24,17,18,21,47,22,23,42,44,45,46,26,27,31,30,28,29,53,54,52,49,50,48,51,56,55,58,59,57,60,61,65,64,62,63/E:(4,5)(12,13)/F:m/E:m/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+N+NNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;d3;s2;s3;s4;d5;s6;s7;;;;d8;d9;d10s11;d14s17;s18;d12s17;d13s18;d15;d21;;;;;;;s25;;s19;s20;s21;s24;;s38;s38;s39;s26s40;s27s33;s28s34;s29s35;s30s36;s31s37;d16s24;s15s16;s14s22;s23s25;s26;s41;s47;s28s42;s30s43;s29s44;s27s45;s31s46;d26;d27;d28;d29;d30;d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s43;s44;s45;s46;s47;s49;s50;s51;s52;s52;s53;s53;s54;s54;s55;s56;s57;s58;s59;s53;s54;/rC:2.6725,-8.3382,0;;5.2312,3.7282,0;1.6937,-8.1331,0;3.3438,-7.597,0;0,1.0058,0;5.7341,4.5992,0;.868,-.4978,0;5.734,2.8631,0;1.3831,-7.1771,0;3.0332,-6.641,0;.868,1.5138,0;6.7398,4.6052,0;3.2858,.5023,0;7.9282,-3.5768,0;9.0102,-4.7819,0;1.736,-.0012,0;6.734,2.8591,0;2.0513,-6.4262,0;2.6938,-.3125,0;7.4078,2.1106,0;1.736,1.0058,0;7.2375,3.7312,0;8.8412,-3.1689,0;8.3279,2.5203,0;-1.266,-3.4389,0;4.7025,-1.6408,0;1.1244,-3.573,0;2.5924,-3.2369,0;6.0138,.3623,0;8.279,-1.0047,0;9.194,2.0203,0;5.9625,-2.2829,0;1.7423,-5.4751,0;3.2345,-1.9769,0;7.1999,1.1325,0;9.0492,-2.1908,0;-1.8612,-5.5943,0;-2.5304,-6.3374,0;-1.1921,-4.8512,0;-3.1996,-7.0806,0;-.5229,-4.1081,0;5.6536,-1.3319,0;1.4334,-4.524,0;3.5435,-2.9279,0;6.9919,.1544,0;9.2571,-1.2126,0;9.5103,-3.914,0;8.028,-4.5721,0;2.6938,1.3169,0;8.2225,3.5217,0;-2.2171,-3.7479,0;-3.8687,-7.8237,0;9.4651,-.2345,0;.1463,-3.365,0;5.3446,-.3808,0;2.3844,-4.2151,0;4.4945,-2.619,0;7.97,-.0536,0;-1.0581,-2.4608,0;3.9594,-.9717,0;1.7936,-2.8298,0;1.8493,-2.5678,0;5.7048,1.3134,0;7.6098,-1.7478,0;2.8269,-8.8137,0;-.4327,-.2506,0;4.7312,3.7274,0;1.3596,-8.5051,0;3.8327,-7.7017,0;-.4337,1.2545,0;5.4828,5.0315,0;.8677,-.9978,0;5.4838,2.4302,0;.8937,-7.0745,0;3.3689,-6.2704,0;.868,2.0138,0;6.9898,5.0382,0;3.7858,.5023,0;7.4956,-3.3261,0;9.2136,-5.2387,0;9.4439,2.4533,0;8.944,1.5873,0;9.627,1.7703,0;6.4381,-2.1285,0;5.487,-2.4374,0;6.117,-2.7585,0;1.2668,-5.6296,0;2.2179,-5.3206,0;2.759,-2.1314,0;3.71,-1.8224,0;6.7108,1.2365,0;7.6889,1.0285,0;8.5601,-2.0868,0;9.5383,-2.2948,0;-1.4897,-5.9289,0;-2.2328,-5.2597,0;-2.1589,-6.672,0;-2.902,-6.0029,0;-.8205,-5.1858,0;-1.5636,-4.5166,0;-2.828,-7.4151,0;-3.5711,-6.746,0;-.1514,-4.4427,0;6.1291,-1.1774,0;.9578,-4.6785,0;3.698,-3.4035,0;6.8879,-.3347,0;9.7462,-1.3166,0;7.6554,-4.9056,0;2.8483,1.7924,0;8.5941,3.8563,0;-2.5886,-3.4133,0;-2.3211,-4.237,0;-3.4972,-8.1582,0;-4.2403,-7.4891,0;9.9542,-.3385,0;8.976,-.1305,0;-.0082,-2.8895,0;4.8555,-.2768,0;2.756,-4.5496,0;4.8661,-2.9536,0;8.3046,.318,0;-4.2033,-8.1952,0;9.5691,.2546,0;
Duplicates	CHEMBL108335_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108335_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108335_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108335_p7_t0.sdf