CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108335_p0_t1 (8897)

Formula C₄₇H₆₀N₁₂O₆

MW 889.07

InChIKey RVWNMGKSNGWLOL-ZZTBNNKENA-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 141.84065

PM7_Total_Energy_ev -10576.97894

PM7_Electronic_Energy_ev -145242.98668

PM7_Dipole_Debye 26.23346

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.651

PM7_LUMO_Energy_ev -4.822

PM7_COSMO_Area_square_ang 793.15

PM7_COSMO_Volue_cubic_ang 1113.08

PM7_Electron_Affinity_ev 4.822

PM7_Ionization_Energy_ev 11.651

PM7_Energy_Gap_ev 6.829

PM7_Global_Hardness_ev 3.4145

PM7_Global_Softness_ev 0.2928686484111876

PM7_Chemical_Potential_ev -8.2365

PM7_Electronigativity_ev 8.2365

PM7_Back_Donation_Energy_ev -0.853625

PM7_Electrophilicity_ev 9.934094633182017

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-5-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(Cc6cnc[nH]6)[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](Cc1cnc[nH]1)[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/h48-49,53,55-59H,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:32,33,1,4,5,2,3,6,7,38,39,10,11,8,9,12,13,40,41,34,35,37,36,15,14,16,25,43,19,20,24,17,18,21,47,22,23,42,44,45,46,26,27,31,30,28,29,58,59,52,48,49,50,51,54,53,56,57,55,60,61,65,64,62,63/E:(4,5)(12,13)/F:m/E:m/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNN+N+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;d3;s2;s3;s4;d5;s6;s7;;;;d8;d9;d10s11;d15s17;s18;d12s17;d13s18;d14;d21;;;;;;;s25;;s19;s20;s21;s24;;s38;s38;s39;s26s40;s27s33;s28s34;s29s35;s30s36;s31s37;s14d16;s15s22;s16s24;s23s25;s26;s28s42;s30s43;s29s44;s27s45;s31s46;s41;s47;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;s54;s55;s56;s57;s58;s58;s58;s59;s59;s59;/rC:8.722,-3.0857,0;;-5.8951,-2.6133,0;8.5169,-4.0644,0;7.9808,-2.4143,0;0,1.0058,0;-6.7088,-3.2045,0;.868,-.4978,0;-4.9822,-3.0231,0;7.5609,-4.375,0;7.0248,-2.7249,0;.868,1.5138,0;-6.6097,-4.2053,0;-2.039,1.1312,0;3.2858,.5023,0;-3.5807,1.6346,0;1.736,-.0012,0;-4.8738,-4.0172,0;6.81,-3.7068,0;2.6938,-.3125,0;-4.0591,-4.6092,0;1.736,1.0058,0;-5.6886,-4.609,0;-2.6293,.324,0;-4.3704,-5.567,0;5.235,-6.9502,0;2.1527,-3.5018,0;3.9567,-4.6337,0;3.6207,-3.1657,0;-.4925,-3.4505,0;-2.7307,-2.6005,0;-3.7827,-6.3761,0;1.5106,-4.7618,0;5.8589,-4.0158,0;3.0028,-1.2636,0;-2.3947,-4.0685,0;-2.0886,-1.3404,0;3.1536,-7.7672,0;2.4844,-8.5104,0;3.8227,-7.0241,0;1.8152,-9.2535,0;4.4919,-6.281,0;1.2016,-3.8107,0;4.9078,-4.3247,0;3.3117,-2.2146,0;-1.4436,-3.7595,0;-3.0397,-1.6494,0;-2.6273,1.9416,0;2.6938,1.3169,0;-3.5815,.6302,0;-5.3774,-5.5668,0;6.1861,-6.6412,0;3.7488,-5.6119,0;.2506,-4.1197,0;4.5988,-3.3737,0;2.3607,-2.5236,0;-1.7526,-2.8084,0;1.1461,-9.9966,0;-3.9908,-1.9584,0;5.0271,-7.9283,0;2.8958,-4.1709,0;3.2136,-3.9646,0;2.9515,-3.9088,0;-.2846,-2.4724,0;-3.3999,-3.3436,0;9.1975,-2.9312,0;-.4327,-.2506,0;-5.9466,-2.116,0;8.8889,-4.3985,0;8.0855,-1.9254,0;-.4337,1.2545,0;-7.165,-2.9997,0;.8677,-.9978,0;-4.5778,-2.729,0;7.4583,-4.8644,0;6.6542,-2.3892,0;.868,2.0138,0;-7.0142,-4.4991,0;-1.539,1.1303,0;3.7858,.5023,0;-3.9847,1.9293,0;-4.1873,-6.6699,0;-3.3782,-6.0823,0;-3.4889,-6.7807,0;1.9861,-4.6073,0;1.0351,-4.9163,0;1.6651,-5.2373,0;6.0134,-4.4913,0;5.7044,-3.5402,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-2.2402,-4.544,0;-2.5492,-3.5929,0;-1.9341,-1.816,0;-1.6131,-1.1859,0;3.5251,-8.1018,0;2.782,-7.4327,0;2.856,-8.8449,0;2.1128,-8.1758,0;4.1943,-7.3587,0;3.4512,-6.6896,0;2.1868,-9.5881,0;1.4437,-8.9189,0;4.8265,-5.9095,0;1.0472,-3.3352,0;5.0623,-4.8003,0;3.7873,-2.0602,0;-1.2891,-4.235,0;-3.1942,-1.1739,0;2.8483,1.7924,0;-3.9857,.3359,0;-5.6713,-5.9712,0;6.5576,-6.9758,0;6.2901,-6.1522,0;3.2733,-5.7663,0;.1466,-4.6088,0;4.9334,-3.0021,0;1.9891,-2.189,0;-1.418,-2.4369,0;1.5176,-10.3312,0;.7745,-9.662,0;.8115,-10.3681,0;-3.8363,-2.4339,0;-4.1453,-1.4828,0;-4.4663,-2.1128,0;

Duplicates CHEMBL108335_p0_t1;CHEMBL108335_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108335_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108335_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108335_p0_t1.sdf

Formula	C₄₇H₆₀N₁₂O₆
MW	889.07
InChIKey	RVWNMGKSNGWLOL-ZZTBNNKENA-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	141.84065
PM7_Total_Energy_ev	-10576.97894
PM7_Electronic_Energy_ev	-145242.98668
PM7_Dipole_Debye	26.23346
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.651
PM7_LUMO_Energy_ev	-4.822
PM7_COSMO_Area_square_ang	793.15
PM7_COSMO_Volue_cubic_ang	1113.08
PM7_Electron_Affinity_ev	4.822
PM7_Ionization_Energy_ev	11.651
PM7_Energy_Gap_ev	6.829
PM7_Global_Hardness_ev	3.4145
PM7_Global_Softness_ev	0.2928686484111876
PM7_Chemical_Potential_ev	-8.2365
PM7_Electronigativity_ev	8.2365
PM7_Back_Donation_Energy_ev	-0.853625
PM7_Electrophilicity_ev	9.934094633182017
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-5-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(Cc6cnc[nH]6)[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](Cc1cnc[nH]1)[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/h48-49,53,55-59H,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:32,33,1,4,5,2,3,6,7,38,39,10,11,8,9,12,13,40,41,34,35,37,36,15,14,16,25,43,19,20,24,17,18,21,47,22,23,42,44,45,46,26,27,31,30,28,29,58,59,52,48,49,50,51,54,53,56,57,55,60,61,65,64,62,63/E:(4,5)(12,13)/F:m/E:m/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNN+N+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;d3;s2;s3;s4;d5;s6;s7;;;;d8;d9;d10s11;d15s17;s18;d12s17;d13s18;d14;d21;;;;;;;s25;;s19;s20;s21;s24;;s38;s38;s39;s26s40;s27s33;s28s34;s29s35;s30s36;s31s37;s14d16;s15s22;s16s24;s23s25;s26;s28s42;s30s43;s29s44;s27s45;s31s46;s41;s47;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;s54;s55;s56;s57;s58;s58;s58;s59;s59;s59;/rC:8.722,-3.0857,0;;-5.8951,-2.6133,0;8.5169,-4.0644,0;7.9808,-2.4143,0;0,1.0058,0;-6.7088,-3.2045,0;.868,-.4978,0;-4.9822,-3.0231,0;7.5609,-4.375,0;7.0248,-2.7249,0;.868,1.5138,0;-6.6097,-4.2053,0;-2.039,1.1312,0;3.2858,.5023,0;-3.5807,1.6346,0;1.736,-.0012,0;-4.8738,-4.0172,0;6.81,-3.7068,0;2.6938,-.3125,0;-4.0591,-4.6092,0;1.736,1.0058,0;-5.6886,-4.609,0;-2.6293,.324,0;-4.3704,-5.567,0;5.235,-6.9502,0;2.1527,-3.5018,0;3.9567,-4.6337,0;3.6207,-3.1657,0;-.4925,-3.4505,0;-2.7307,-2.6005,0;-3.7827,-6.3761,0;1.5106,-4.7618,0;5.8589,-4.0158,0;3.0028,-1.2636,0;-2.3947,-4.0685,0;-2.0886,-1.3404,0;3.1536,-7.7672,0;2.4844,-8.5104,0;3.8227,-7.0241,0;1.8152,-9.2535,0;4.4919,-6.281,0;1.2016,-3.8107,0;4.9078,-4.3247,0;3.3117,-2.2146,0;-1.4436,-3.7595,0;-3.0397,-1.6494,0;-2.6273,1.9416,0;2.6938,1.3169,0;-3.5815,.6302,0;-5.3774,-5.5668,0;6.1861,-6.6412,0;3.7488,-5.6119,0;.2506,-4.1197,0;4.5988,-3.3737,0;2.3607,-2.5236,0;-1.7526,-2.8084,0;1.1461,-9.9966,0;-3.9908,-1.9584,0;5.0271,-7.9283,0;2.8958,-4.1709,0;3.2136,-3.9646,0;2.9515,-3.9088,0;-.2846,-2.4724,0;-3.3999,-3.3436,0;9.1975,-2.9312,0;-.4327,-.2506,0;-5.9466,-2.116,0;8.8889,-4.3985,0;8.0855,-1.9254,0;-.4337,1.2545,0;-7.165,-2.9997,0;.8677,-.9978,0;-4.5778,-2.729,0;7.4583,-4.8644,0;6.6542,-2.3892,0;.868,2.0138,0;-7.0142,-4.4991,0;-1.539,1.1303,0;3.7858,.5023,0;-3.9847,1.9293,0;-4.1873,-6.6699,0;-3.3782,-6.0823,0;-3.4889,-6.7807,0;1.9861,-4.6073,0;1.0351,-4.9163,0;1.6651,-5.2373,0;6.0134,-4.4913,0;5.7044,-3.5402,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-2.2402,-4.544,0;-2.5492,-3.5929,0;-1.9341,-1.816,0;-1.6131,-1.1859,0;3.5251,-8.1018,0;2.782,-7.4327,0;2.856,-8.8449,0;2.1128,-8.1758,0;4.1943,-7.3587,0;3.4512,-6.6896,0;2.1868,-9.5881,0;1.4437,-8.9189,0;4.8265,-5.9095,0;1.0472,-3.3352,0;5.0623,-4.8003,0;3.7873,-2.0602,0;-1.2891,-4.235,0;-3.1942,-1.1739,0;2.8483,1.7924,0;-3.9857,.3359,0;-5.6713,-5.9712,0;6.5576,-6.9758,0;6.2901,-6.1522,0;3.2733,-5.7663,0;.1466,-4.6088,0;4.9334,-3.0021,0;1.9891,-2.189,0;-1.418,-2.4369,0;1.5176,-10.3312,0;.7745,-9.662,0;.8115,-10.3681,0;-3.8363,-2.4339,0;-4.1453,-1.4828,0;-4.4663,-2.1128,0;
Duplicates	CHEMBL108335_p0_t1;CHEMBL108335_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108335_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108335_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108335_p0_t1.sdf