CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106172_p7 (6479)

Formula C₄₅H₅₃N₆O₅

MW 757.95

InChIKey SSZTUGHAEIWGNG-UWZQZMJMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 109

Number_Heavy_Atoms 56

Number_Rings 5

Number_Bonds 113

Rotat_Bonds 23

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 4

XLogP3 0

XLogP 6.06

logP 5.2306

PSA 166.13

MR 219.339

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.22241

PM7_Total_Energy_ev -8831.33056

PM7_Electronic_Energy_ev -114657.24709

PM7_Dipole_Debye 2.47076

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.211

PM7_LUMO_Energy_ev -3.325

PM7_COSMO_Area_square_ang 689.32

PM7_COSMO_Volue_cubic_ang 969.13

PM7_Electron_Affinity_ev 3.325

PM7_Ionization_Energy_ev 11.211

PM7_Energy_Gap_ev 7.886

PM7_Global_Hardness_ev 3.943

PM7_Global_Softness_ev 0.253613999492772

PM7_Chemical_Potential_ev -7.268

PM7_Electronigativity_ev 7.268

PM7_Back_Donation_Energy_ev -0.98575

PM7_Electrophilicity_ev 6.698430636571139

OPENEYE_Name benzyl-[(1~{R},2~{R},3~{S})-1-[[(1~{S})-1-(benzylcarbamoyl)-2-methyl-propyl]carbamoyl]-2-hydroxy-3-[[(2~{S})-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-phenyl-butyl]ammonium

SMILES c1ccc(cc1)CC(C(C(C(=O)NC(C(=O)NCc2ccccc2)C(C)C)[NH2+]Cc3ccccc3)O)NC(=O)C(C(C)C)NC(=O)c4ccc5ccccc5n4

Canonical_SMILES CC([C@@H](C(=O)N[C@H]([C@H]([C@H](C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C)[NH2+]Cc1ccccc1)O)Cc1ccccc1)NC(=O)c1ccc2c(n1)cccc2)C

InChI 1/C45H52N6O5/c1-29(2)38(43(54)47-28-33-20-12-7-13-21-33)51-45(56)40(46-27-32-18-10-6-11-19-32)41(52)37(26-31-16-8-5-9-17-31)49-44(55)39(30(3)4)50-42(53)36-25-24-34-22-14-15-23-35(34)48-36/h5-25,29-30,37-41,46,52H,26-28H2,1-4H3,(H,47,54)(H,49,55)(H,50,53)(H,51,56)/p+1/fC45H53N6O5/h46-47,49-51H/q+1

InChI_3D 1S/C45H52N6O5/c1-29(2)38(43(54)47-28-33-20-12-7-13-21-33)51-45(56)40(46-27-32-18-10-6-11-19-32)41(52)37(26-31-16-8-5-9-17-31)49-44(55)39(30(3)4)50-42(53)36-25-24-34-22-14-15-23-35(34)48-36/h5-25,29-30,37-41,46,52H,26-28H2,1-4H3,(H,47,54)(H,49,55)(H,50,53)(H,51,56)/p+1/t37-,38-,39-,40+,41+/m0/s1

AuxInfo 1/1/N:32,33,34,35,1,3,2,5,6,9,10,7,8,4,11,14,15,18,19,16,17,12,20,13,21,36,38,37,42,43,23,25,24,22,26,27,44,39,41,40,45,28,29,31,30,51,48,46,50,47,49,56,52,53,55,54/E:(1,2)(3,4)(8,9)(10,11)(12,13)(16,17)(18,19)(20,21)/F:m/E:m/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;s2;d3;s3;d4;s4;;s5;d6;s7;d8;s9;d10;s11;d13;d12s13;d14s15;d16s17;d18s19;d20s22;s21;s27;;;;;;;;s23;s24;s25;s29;s30;s31;s32s33s39;s34s35s41;s36;s40s44;s26d27;s28s41;s29s37;s30s39;s31s44;s38s40;d28;d29;d30;d31;s45;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s42;s43;s44;s45;s47;s48;s49;s50;s51;s56;s51;/rC:2.0099,8.3641,0;11.7053,.9434,0;11.4827,9.4371,0;;1.5027,7.5021,0;3.0099,8.3616,0;11.7135,1.9434,0;10.838,.4455,0;11.4802,8.4371,0;10.6208,9.9443,0;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;2.0007,6.6289,0;3.5079,7.4884,0;10.8457,2.4506,0;9.9702,.9527,0;10.607,7.9392,0;9.7476,9.4463,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;3.0058,6.6177,0;9.9696,1.9579,0;9.7363,8.4412,0;1.7414,1.0089,0;3.4848,1.0014,0;4.3535,1.4968,0;7.6008,4.3455,0;6.9741,5.7149,0;4.7321,3.8608,0;9.8335,4.4676,0;10.2068,5.8316,0;6.5915,2.6188,0;6.2182,1.2548,0;3.8727,5.0975,0;8.4588,2.8409,0;8.2161,7.5743,0;8.4694,4.8409,0;6.4787,6.5836,0;5.2275,2.9921,0;9.3381,5.3363,0;5.7229,2.1235,0;4.7414,5.5928,0;5.61,6.0882,0;2.6125,1.5125,0;4.3588,2.4968,0;7.5954,3.3455,0;7.9741,5.7096,0;5.2367,4.7242,0;7.3474,7.079,0;5.2168,.9922,0;6.7374,4.8501,0;6.4695,4.8516,0;3.7321,3.8661,0;5.1147,6.9569,0;1.7622,8.7984,0;12.137,.6911,0;11.917,9.6848,0;-.4326,-.2506,0;1.0028,7.5055,0;3.2616,8.7937,0;12.1482,2.1904,0;10.8361,-.0545,0;11.9123,8.1854,0;10.6241,10.4443,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;1.7471,6.198,0;4.0079,7.4872,0;10.8499,2.9506,0;9.5366,.7037,0;10.6058,7.4392,0;9.3166,9.6999,0;.8707,2.0185,0;3.9121,-.2597,0;9.3992,4.2199,0;10.2678,4.7153,0;10.0812,4.0332,0;9.9591,6.266,0;10.4545,5.3973,0;10.6412,6.0793,0;6.3439,3.0532,0;6.8392,2.1845,0;7.0259,2.8665,0;6.6526,1.5025,0;5.7839,1.0071,0;6.4659,.8204,0;4.1204,4.6631,0;3.4383,4.8498,0;8.7111,3.2726,0;8.2065,2.4092,0;8.4638,7.14,0;7.9684,8.0087,0;8.7171,4.4066,0;6.231,7.0179,0;5.6618,3.2398,0;9.0904,5.7706,0;5.2885,1.8758,0;4.4937,6.0272,0;5.8577,5.6539,0;3.9271,2.7491,0;7.1611,3.0978,0;8.2264,6.1412,0;5.7367,4.7215,0;7.5951,6.6446,0;5.367,7.3886,0;7.0997,7.5133,0;

Duplicates CHEMBL106172_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106172_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106172_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106172_p7.sdf

Formula	C₄₅H₅₃N₆O₅
MW	757.95
InChIKey	SSZTUGHAEIWGNG-UWZQZMJMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	109
Number_Heavy_Atoms	56
Number_Rings	5
Number_Bonds	113
Rotat_Bonds	23
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	4
XLogP3	0
XLogP	6.06
logP	5.2306
PSA	166.13
MR	219.339
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.22241
PM7_Total_Energy_ev	-8831.33056
PM7_Electronic_Energy_ev	-114657.24709
PM7_Dipole_Debye	2.47076
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.211
PM7_LUMO_Energy_ev	-3.325
PM7_COSMO_Area_square_ang	689.32
PM7_COSMO_Volue_cubic_ang	969.13
PM7_Electron_Affinity_ev	3.325
PM7_Ionization_Energy_ev	11.211
PM7_Energy_Gap_ev	7.886
PM7_Global_Hardness_ev	3.943
PM7_Global_Softness_ev	0.253613999492772
PM7_Chemical_Potential_ev	-7.268
PM7_Electronigativity_ev	7.268
PM7_Back_Donation_Energy_ev	-0.98575
PM7_Electrophilicity_ev	6.698430636571139
OPENEYE_Name	benzyl-[(1~{R},2~{R},3~{S})-1-[[(1~{S})-1-(benzylcarbamoyl)-2-methyl-propyl]carbamoyl]-2-hydroxy-3-[[(2~{S})-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-phenyl-butyl]ammonium
SMILES	c1ccc(cc1)CC(C(C(C(=O)NC(C(=O)NCc2ccccc2)C(C)C)[NH2+]Cc3ccccc3)O)NC(=O)C(C(C)C)NC(=O)c4ccc5ccccc5n4
Canonical_SMILES	CC([C@@H](C(=O)N[C@H]([C@H]([C@H](C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C)[NH2+]Cc1ccccc1)O)Cc1ccccc1)NC(=O)c1ccc2c(n1)cccc2)C
InChI	1/C45H52N6O5/c1-29(2)38(43(54)47-28-33-20-12-7-13-21-33)51-45(56)40(46-27-32-18-10-6-11-19-32)41(52)37(26-31-16-8-5-9-17-31)49-44(55)39(30(3)4)50-42(53)36-25-24-34-22-14-15-23-35(34)48-36/h5-25,29-30,37-41,46,52H,26-28H2,1-4H3,(H,47,54)(H,49,55)(H,50,53)(H,51,56)/p+1/fC45H53N6O5/h46-47,49-51H/q+1
InChI_3D	1S/C45H52N6O5/c1-29(2)38(43(54)47-28-33-20-12-7-13-21-33)51-45(56)40(46-27-32-18-10-6-11-19-32)41(52)37(26-31-16-8-5-9-17-31)49-44(55)39(30(3)4)50-42(53)36-25-24-34-22-14-15-23-35(34)48-36/h5-25,29-30,37-41,46,52H,26-28H2,1-4H3,(H,47,54)(H,49,55)(H,50,53)(H,51,56)/p+1/t37-,38-,39-,40+,41+/m0/s1
AuxInfo	1/1/N:32,33,34,35,1,3,2,5,6,9,10,7,8,4,11,14,15,18,19,16,17,12,20,13,21,36,38,37,42,43,23,25,24,22,26,27,44,39,41,40,45,28,29,31,30,51,48,46,50,47,49,56,52,53,55,54/E:(1,2)(3,4)(8,9)(10,11)(12,13)(16,17)(18,19)(20,21)/F:m/E:m/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;s2;d3;s3;d4;s4;;s5;d6;s7;d8;s9;d10;s11;d13;d12s13;d14s15;d16s17;d18s19;d20s22;s21;s27;;;;;;;;s23;s24;s25;s29;s30;s31;s32s33s39;s34s35s41;s36;s40s44;s26d27;s28s41;s29s37;s30s39;s31s44;s38s40;d28;d29;d30;d31;s45;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s42;s43;s44;s45;s47;s48;s49;s50;s51;s56;s51;/rC:2.0099,8.3641,0;11.7053,.9434,0;11.4827,9.4371,0;;1.5027,7.5021,0;3.0099,8.3616,0;11.7135,1.9434,0;10.838,.4455,0;11.4802,8.4371,0;10.6208,9.9443,0;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;2.0007,6.6289,0;3.5079,7.4884,0;10.8457,2.4506,0;9.9702,.9527,0;10.607,7.9392,0;9.7476,9.4463,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;3.0058,6.6177,0;9.9696,1.9579,0;9.7363,8.4412,0;1.7414,1.0089,0;3.4848,1.0014,0;4.3535,1.4968,0;7.6008,4.3455,0;6.9741,5.7149,0;4.7321,3.8608,0;9.8335,4.4676,0;10.2068,5.8316,0;6.5915,2.6188,0;6.2182,1.2548,0;3.8727,5.0975,0;8.4588,2.8409,0;8.2161,7.5743,0;8.4694,4.8409,0;6.4787,6.5836,0;5.2275,2.9921,0;9.3381,5.3363,0;5.7229,2.1235,0;4.7414,5.5928,0;5.61,6.0882,0;2.6125,1.5125,0;4.3588,2.4968,0;7.5954,3.3455,0;7.9741,5.7096,0;5.2367,4.7242,0;7.3474,7.079,0;5.2168,.9922,0;6.7374,4.8501,0;6.4695,4.8516,0;3.7321,3.8661,0;5.1147,6.9569,0;1.7622,8.7984,0;12.137,.6911,0;11.917,9.6848,0;-.4326,-.2506,0;1.0028,7.5055,0;3.2616,8.7937,0;12.1482,2.1904,0;10.8361,-.0545,0;11.9123,8.1854,0;10.6241,10.4443,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;1.7471,6.198,0;4.0079,7.4872,0;10.8499,2.9506,0;9.5366,.7037,0;10.6058,7.4392,0;9.3166,9.6999,0;.8707,2.0185,0;3.9121,-.2597,0;9.3992,4.2199,0;10.2678,4.7153,0;10.0812,4.0332,0;9.9591,6.266,0;10.4545,5.3973,0;10.6412,6.0793,0;6.3439,3.0532,0;6.8392,2.1845,0;7.0259,2.8665,0;6.6526,1.5025,0;5.7839,1.0071,0;6.4659,.8204,0;4.1204,4.6631,0;3.4383,4.8498,0;8.7111,3.2726,0;8.2065,2.4092,0;8.4638,7.14,0;7.9684,8.0087,0;8.7171,4.4066,0;6.231,7.0179,0;5.6618,3.2398,0;9.0904,5.7706,0;5.2885,1.8758,0;4.4937,6.0272,0;5.8577,5.6539,0;3.9271,2.7491,0;7.1611,3.0978,0;8.2264,6.1412,0;5.7367,4.7215,0;7.5951,6.6446,0;5.367,7.3886,0;7.0997,7.5133,0;
Duplicates	CHEMBL106172_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106172_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106172_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106172_p7.sdf