CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186118_p0 (2527947)

Formula C₂₈H₅₀N₁₀O₇

MW 638.77

InChIKey QIMXRMRRRBBSHG-QKUCMWFJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 95

Number_Heavy_Atoms 45

Number_Rings 3

Number_Bonds 97

Rotat_Bonds 22

Unbranched_Chain 5

Chiral_Centers 5

ONatoms 17

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -5.99

logP -0.6584

PSA 236.71

MR 177.935

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -232.60003

PM7_Total_Energy_ev -8042.70183

PM7_Electronic_Energy_ev -86759.21531

PM7_Dipole_Debye 9.23033

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.047

PM7_LUMO_Energy_ev -0.267

PM7_COSMO_Area_square_ang 646.39

PM7_COSMO_Volue_cubic_ang 791.08

PM7_Electron_Affinity_ev 0.267

PM7_Ionization_Energy_ev 9.047

PM7_Energy_Gap_ev 8.78

PM7_Global_Hardness_ev 4.39

PM7_Global_Softness_ev 0.22779043280182232

PM7_Chemical_Potential_ev -4.657

PM7_Electronigativity_ev 4.657

PM7_Back_Donation_Energy_ev -1.0975

PM7_Electrophilicity_ev 2.4701194760820044

OPENEYE_Name (2~{S})-6-amino-2-[4-[(2~{S})-2-[4-[[(1~{S})-1-[1-[(1~{S},2~{S})-1-carbamoyl-2-methyl-butyl]triazol-4-yl]-2-hydroxy-ethyl]carbamoyl]piperazin-1-yl]-3-hydroxy-propanoyl]piperazin-1-yl]hexanoic acid

SMILES c1c(nnn1C(C(=O)N)C(C)CC)C(CO)NC(=O)N2CCN(CC2)C(C(=O)N3CCN(CC3)C(C(=O)O)CCCCN)CO

Canonical_SMILES NCCCC[C@H](N1CCN(CC1)C(=O)[C@@H](N1CCN(CC1)C(=O)N[C@@H](c1nnn(c1)[C@@H]([C@H](CC)C)C(=O)N)CO)CO)C(=O)O

InChI 1/C28H50N10O7/c1-3-19(2)24(25(30)41)38-16-20(32-33-38)21(17-39)31-28(45)37-14-10-35(11-15-37)23(18-40)26(42)36-12-8-34(9-13-36)22(27(43)44)6-4-5-7-29/h16,19,21-24,39-40H,3-15,17-18,29H2,1-2H3,(H2,30,41)(H,31,45)(H,43,44)/f/h31,43H,30H2

InChI_3D 1S/C28H50N10O7/c1-3-19(2)24(25(30)41)38-16-20(32-33-38)21(17-39)31-28(45)37-14-10-35(11-15-37)23(18-40)26(42)36-12-8-34(9-13-36)22(27(43)44)6-4-5-7-29/h16,19,21-24,39-40H,3-15,17-18,29H2,1-2H3,(H2,30,41)(H,31,45)(H,43,44)/t19-,21+,22-,23-,24-/m0/s1

AuxInfo 1/1/N:15,16,17,18,19,20,21,13,14,11,12,7,8,9,10,1,22,23,28,2,24,27,25,26,4,3,5,6,37,36,38,29,30,35,34,32,33,31,44,45,40,39,41,43,42/E:(8,9)(10,11)(12,13)(14,15)(43,44)/F:15,16,17,18,19,20,21,13,14,11,12,7,8,9,10,1,22,23,28,2,24,27,25,26,4,3,5,6,37,36,38,29,30,35,34,32,33,31,44,45,40,39,43,41,42/E:(8,9)(10,11)(12,13)(14,15)/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;;;s9;s10;s7;s8;;;s15;;s18;s18;s19;;;s2s22;s3s23;s4;s5s20;s16s17s26;s2;d29;s1s26s30;s3s7s8;s6s9s10;s11s12s25;s13s14s27;s4;s21;s6s24;d3;d4;d5;d6;s5;s22;s23;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s36;s36;s37;s37;s38;s43;s44;s45;/rC:8.3433,-7.747,0;8.2374,-6.7527,0;.8674,-1.4976,0;10.9427,-9.1562,0;.8674,4.2626,0;5.8559,-4.3777,0;;1.7348,0,0;4.9926,-2.8777,0;4.1252,-4.3801,0;4.1222,-2.3752,0;3.2548,-3.8775,0;0,1.0051,0;1.7348,1.0051,0;7.2839,-10.7728,0;9.5175,-10.8792,0;8.1986,-10.3687,0;2.8674,3.2626,0;3.8674,3.2626,0;1.8674,3.2626,0;4.8674,3.2626,0;6.2219,-6.7437,0;1.2334,-2.8636,0;6.7219,-5.8777,0;1.7334,-1.9976,0;10.028,-9.5604,0;.8674,3.2626,0;9.1133,-9.9645,0;9.1529,-6.3466,0;9.8239,-7.0901,0;9.3208,-7.9597,0;.8674,-.4976,0;4.9899,-3.8777,0;3.249,-2.8726,0;.8674,1.5126,0;11.7501,-9.7463,0;5.8674,3.2626,0;5.8559,-5.3777,0;.0014,-1.9976,0;11.0501,-8.162,0;1.7334,4.7626,0;6.7219,-3.8777,0;.0014,4.7626,0;5.7219,-7.6098,0;.7334,-3.7297,0;7.9711,-8.0809,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;5.4849,-2.9654,0;5.1641,-2.408,0;3.8042,-4.7634,0;4.4473,-4.7625,0;4.4443,-1.9928,0;3.8023,-1.9909,0;2.762,-3.7926,0;3.0847,-4.3477,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;7.486,-11.2302,0;7.0819,-10.3155,0;6.8266,-10.9749,0;9.9748,-10.6772,0;9.0601,-11.0813,0;9.7196,-11.3366,0;7.9966,-9.9113,0;8.4007,-10.826,0;2.8674,2.7626,0;2.8674,3.7626,0;3.8674,3.7626,0;3.8674,2.7626,0;1.8674,2.7626,0;1.8674,3.7626,0;4.8674,3.7626,0;4.8674,2.7626,0;5.7889,-6.4937,0;6.6549,-6.9937,0;.8004,-2.6136,0;1.6664,-3.1136,0;6.9719,-5.4447,0;1.9834,-1.5646,0;10.2301,-10.0177,0;.3674,3.2626,0;8.9113,-9.5072,0;11.6964,-10.2434,0;12.2074,-9.5443,0;6.1174,3.6956,0;6.1174,2.8296,0;5.4229,-5.6277,0;.0014,5.2626,0;5.2219,-7.6098,0;.2334,-3.7297,0;

Duplicates CHEMBL5186118_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186118_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186118_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186118_p0.sdf

Formula	C₂₈H₅₀N₁₀O₇
MW	638.77
InChIKey	QIMXRMRRRBBSHG-QKUCMWFJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	95
Number_Heavy_Atoms	45
Number_Rings	3
Number_Bonds	97
Rotat_Bonds	22
Unbranched_Chain	5
Chiral_Centers	5
ONatoms	17
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-5.99
logP	-0.6584
PSA	236.71
MR	177.935
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-232.60003
PM7_Total_Energy_ev	-8042.70183
PM7_Electronic_Energy_ev	-86759.21531
PM7_Dipole_Debye	9.23033
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.047
PM7_LUMO_Energy_ev	-0.267
PM7_COSMO_Area_square_ang	646.39
PM7_COSMO_Volue_cubic_ang	791.08
PM7_Electron_Affinity_ev	0.267
PM7_Ionization_Energy_ev	9.047
PM7_Energy_Gap_ev	8.78
PM7_Global_Hardness_ev	4.39
PM7_Global_Softness_ev	0.22779043280182232
PM7_Chemical_Potential_ev	-4.657
PM7_Electronigativity_ev	4.657
PM7_Back_Donation_Energy_ev	-1.0975
PM7_Electrophilicity_ev	2.4701194760820044
OPENEYE_Name	(2~{S})-6-amino-2-[4-[(2~{S})-2-[4-[[(1~{S})-1-[1-[(1~{S},2~{S})-1-carbamoyl-2-methyl-butyl]triazol-4-yl]-2-hydroxy-ethyl]carbamoyl]piperazin-1-yl]-3-hydroxy-propanoyl]piperazin-1-yl]hexanoic acid
SMILES	c1c(nnn1C(C(=O)N)C(C)CC)C(CO)NC(=O)N2CCN(CC2)C(C(=O)N3CCN(CC3)C(C(=O)O)CCCCN)CO
Canonical_SMILES	NCCCC[C@H](N1CCN(CC1)C(=O)[C@@H](N1CCN(CC1)C(=O)N[C@@H](c1nnn(c1)[C@@H]([C@H](CC)C)C(=O)N)CO)CO)C(=O)O
InChI	1/C28H50N10O7/c1-3-19(2)24(25(30)41)38-16-20(32-33-38)21(17-39)31-28(45)37-14-10-35(11-15-37)23(18-40)26(42)36-12-8-34(9-13-36)22(27(43)44)6-4-5-7-29/h16,19,21-24,39-40H,3-15,17-18,29H2,1-2H3,(H2,30,41)(H,31,45)(H,43,44)/f/h31,43H,30H2
InChI_3D	1S/C28H50N10O7/c1-3-19(2)24(25(30)41)38-16-20(32-33-38)21(17-39)31-28(45)37-14-10-35(11-15-37)23(18-40)26(42)36-12-8-34(9-13-36)22(27(43)44)6-4-5-7-29/h16,19,21-24,39-40H,3-15,17-18,29H2,1-2H3,(H2,30,41)(H,31,45)(H,43,44)/t19-,21+,22-,23-,24-/m0/s1
AuxInfo	1/1/N:15,16,17,18,19,20,21,13,14,11,12,7,8,9,10,1,22,23,28,2,24,27,25,26,4,3,5,6,37,36,38,29,30,35,34,32,33,31,44,45,40,39,41,43,42/E:(8,9)(10,11)(12,13)(14,15)(43,44)/F:15,16,17,18,19,20,21,13,14,11,12,7,8,9,10,1,22,23,28,2,24,27,25,26,4,3,5,6,37,36,38,29,30,35,34,32,33,31,44,45,40,39,43,41,42/E:(8,9)(10,11)(12,13)(14,15)/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;;;s9;s10;s7;s8;;;s15;;s18;s18;s19;;;s2s22;s3s23;s4;s5s20;s16s17s26;s2;d29;s1s26s30;s3s7s8;s6s9s10;s11s12s25;s13s14s27;s4;s21;s6s24;d3;d4;d5;d6;s5;s22;s23;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s36;s36;s37;s37;s38;s43;s44;s45;/rC:8.3433,-7.747,0;8.2374,-6.7527,0;.8674,-1.4976,0;10.9427,-9.1562,0;.8674,4.2626,0;5.8559,-4.3777,0;;1.7348,0,0;4.9926,-2.8777,0;4.1252,-4.3801,0;4.1222,-2.3752,0;3.2548,-3.8775,0;0,1.0051,0;1.7348,1.0051,0;7.2839,-10.7728,0;9.5175,-10.8792,0;8.1986,-10.3687,0;2.8674,3.2626,0;3.8674,3.2626,0;1.8674,3.2626,0;4.8674,3.2626,0;6.2219,-6.7437,0;1.2334,-2.8636,0;6.7219,-5.8777,0;1.7334,-1.9976,0;10.028,-9.5604,0;.8674,3.2626,0;9.1133,-9.9645,0;9.1529,-6.3466,0;9.8239,-7.0901,0;9.3208,-7.9597,0;.8674,-.4976,0;4.9899,-3.8777,0;3.249,-2.8726,0;.8674,1.5126,0;11.7501,-9.7463,0;5.8674,3.2626,0;5.8559,-5.3777,0;.0014,-1.9976,0;11.0501,-8.162,0;1.7334,4.7626,0;6.7219,-3.8777,0;.0014,4.7626,0;5.7219,-7.6098,0;.7334,-3.7297,0;7.9711,-8.0809,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;5.4849,-2.9654,0;5.1641,-2.408,0;3.8042,-4.7634,0;4.4473,-4.7625,0;4.4443,-1.9928,0;3.8023,-1.9909,0;2.762,-3.7926,0;3.0847,-4.3477,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;7.486,-11.2302,0;7.0819,-10.3155,0;6.8266,-10.9749,0;9.9748,-10.6772,0;9.0601,-11.0813,0;9.7196,-11.3366,0;7.9966,-9.9113,0;8.4007,-10.826,0;2.8674,2.7626,0;2.8674,3.7626,0;3.8674,3.7626,0;3.8674,2.7626,0;1.8674,2.7626,0;1.8674,3.7626,0;4.8674,3.7626,0;4.8674,2.7626,0;5.7889,-6.4937,0;6.6549,-6.9937,0;.8004,-2.6136,0;1.6664,-3.1136,0;6.9719,-5.4447,0;1.9834,-1.5646,0;10.2301,-10.0177,0;.3674,3.2626,0;8.9113,-9.5072,0;11.6964,-10.2434,0;12.2074,-9.5443,0;6.1174,3.6956,0;6.1174,2.8296,0;5.4229,-5.6277,0;.0014,5.2626,0;5.2219,-7.6098,0;.2334,-3.7297,0;
Duplicates	CHEMBL5186118_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186118_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186118_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186118_p0.sdf