CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199046_p7 (2541989)

Formula C₄₇H₅₉N₇O₈S

MW 882.09

InChIKey QUYKHTGXUSQSJP-RLYZMIIBNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 123

Number_Heavy_Atoms 63

Number_Rings 5

Number_Bonds 127

Rotat_Bonds 26

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 15

HB_Donor 5

HB_Acceptor 9

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP 6.01

logP 6.6305

PSA 208

MR 250.006

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -245.57775

PM7_Total_Energy_ev -10411.69854

PM7_Electronic_Energy_ev -143586.67261

PM7_Dipole_Debye 30.44162

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.99

PM7_LUMO_Energy_ev -1.644

PM7_COSMO_Area_square_ang 759.76

PM7_COSMO_Volue_cubic_ang 1106.86

PM7_Electron_Affinity_ev 1.644

PM7_Ionization_Energy_ev 6.99

PM7_Energy_Gap_ev 5.346

PM7_Global_Hardness_ev 2.673

PM7_Global_Softness_ev 0.37411148522259635

PM7_Chemical_Potential_ev -4.317

PM7_Electronigativity_ev 4.317

PM7_Back_Donation_Energy_ev -0.66825

PM7_Electrophilicity_ev 3.4860622895622897

OPENEYE_Name 4-[2-[(~{S})-1-ethylpropyl-[[3-[[2-[[4-[2-[4-(methylsulfonylcarbamoyl)phenyl]ethyl]phenyl]carbamoyl]-6-(1-piperidyl)-3-pyridyl]carbamoyl]phenyl]methyl]ammonio]ethyl-methyl-amino]-4-oxo-butanoate

SMILES c1cc(cc(c1)C[NH+](CCN(C(=O)CCC(=O)[O-])C)C(CC)CC)C(=O)Nc2ccc(nc2C(=O)Nc3ccc(cc3)CCc4ccc(cc4)C(=O)NS(=O)(=O)C)N5CCCCC5

Canonical_SMILES CCC([N@@H+](Cc1cccc(c1)C(=O)Nc1ccc(nc1C(=O)Nc1ccc(cc1)CCc1ccc(cc1)C(=O)NS(=O)(=O)C)N1CCCCC1)CCN(C(=O)CCC(=O)O)C)CC

InChI 1/C47H59N7O8S/c1-5-39(6-2)54(30-29-52(3)42(55)25-26-43(56)57)32-35-11-10-12-37(31-35)45(58)49-40-23-24-41(53-27-8-7-9-28-53)50-44(40)47(60)48-38-21-17-34(18-22-38)14-13-33-15-19-36(20-16-33)46(59)51-63(4,61)62/h10-12,15-24,31,39H,5-9,13-14,25-30,32H2,1-4H3,(H,48,60)(H,49,58)(H,51,59)(H,56,57)/f/h48-49,51,54H

InChI_3D 1S/C47H59N7O8S/c1-5-39(6-2)54(30-29-52(3)42(55)25-26-43(56)57)32-35-11-10-12-37(31-35)45(58)49-40-23-24-41(53-27-8-7-9-28-53)50-44(40)47(60)48-38-21-17-34(18-22-38)14-13-33-15-19-36(20-16-33)46(59)51-63(4,61)62/h10-12,15-24,31,39H,5-9,13-14,25-30,32H2,1-4H3,(H,48,60)(H,49,58)(H,51,59)(H,56,57)/p+1

AuxInfo 1/1/N:34,35,36,37,43,44,29,30,31,1,5,2,38,39,6,7,8,9,3,4,10,11,12,13,41,42,32,33,45,46,14,40,17,18,19,15,16,20,47,21,23,27,28,22,25,24,26,51,50,48,52,53,49,54,58,59,62,56,55,57,60,61,63/E:(1,2)(5,6)(8,9)(15,16)(17,18)(19,20)(21,22)(27,28)(56,57)(61,62)/F:m/E:m/CRV:63.6/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOOOOOO-SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;d8;s9;;d12;;s3d4;s2d14;s6d7;s8d9;d5s14;s10d11;s12;d21;s13;s15;s16;s22;;;;s29;s29;s30;s31;;;;;s17;s18s38;s19;s27;s28s41;s34;s35;;s45;s43s44;s22d23;s23s32s33;s21s25;s20s26;s24;s27s36s45;s40s46s47;d24;d25;d26;d27;d28;;;s28;s37s52d60d61;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s50;s51;s52;s54;/rC:5.1998,-.0063,0;4.3323,.4912,0;8.6959,5.99,0;7.8329,7.4951,0;5.1998,-1.0115,0;7.8239,5.49,0;6.9608,6.9951,0;4.3494,3.4976,0;3.4863,5.0027,0;3.4774,2.9976,0;2.6143,4.5027,0;;-.8675,.4975,0;3.4648,-1.0115,0;8.696,6.99,0;3.4648,-.0063,0;6.952,5.99,0;4.3495,4.4976,0;4.3323,-1.5192,0;2.6054,3.4976,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;9.5635,7.4875,0;2.5995,.495,0;1.735,2.0001,0;.8324,-2.6531,0;-2.1676,-2.6531,0;-3.479,3.0002,0;-2.6159,3.5053,0;-3.479,2.0002,0;-1.7439,3.0052,0;-2.607,1.5001,0;6.3324,-2.5192,0;5.3324,-5.5192,0;.8324,-4.3852,0;12.163,7.9798,0;6.0845,5.4925,0;5.217,4.9951,0;4.3324,-2.5192,0;-.1676,-2.6531,0;-1.1676,-2.6531,0;5.3324,-2.5192,0;5.3324,-4.5192,0;2.3324,-3.5192,0;3.3324,-3.5192,0;5.3324,-3.5192,0;0,2.0104,0;-1.735,2.0001,0;1.7328,-.0038,0;1.7379,3.0001,0;10.428,6.9849,0;1.3324,-3.5192,0;4.3324,-3.5192,0;9.5664,8.4875,0;2.601,1.495,0;2.5995,1.4976,0;1.3324,-1.7871,0;-2.6676,-3.5192,0;10.7981,8.3499,0;11.793,6.6149,0;-2.6676,-1.7871,0;11.2955,7.4824,0;5.6325,.2444,0;4.3323,.9912,0;9.1286,5.7393,0;7.8351,7.9951,0;5.6336,-1.2602,0;7.8239,4.99,0;6.5293,7.2476,0;4.782,3.247,0;3.4886,5.5027,0;3.4774,2.4976,0;2.1828,4.7552,0;0,-.5,0;-1.3001,.2469,0;3.0311,-1.2602,0;-3.9712,2.9124,0;-3.6519,3.4694,0;-2.9392,3.8867,0;-2.296,3.8896,0;-3.649,1.53,0;-3.9715,2.0865,0;-1.5752,3.4759,0;-1.2509,2.9218,0;-2.2859,1.1168,0;-2.928,1.1168,0;6.3324,-3.0192,0;6.3324,-2.0192,0;6.8324,-2.5192,0;4.8324,-5.5192,0;5.8324,-5.5192,0;5.3324,-6.0192,0;.3993,-4.1352,0;.5824,-4.8182,0;1.2654,-4.6352,0;12.4117,7.5461,0;11.9143,8.4135,0;12.5968,8.2285,0;6.3332,5.0588,0;5.8357,5.9263,0;4.9682,5.4288,0;5.4657,4.5613,0;3.8324,-2.5192,0;4.8324,-2.5192,0;-.1676,-2.1531,0;-.1676,-3.1531,0;-1.1676,-3.1531,0;-1.1676,-2.1531,0;4.8324,-2.5192,0;5.3324,-2.0192,0;5.8324,-4.5192,0;4.8324,-4.5192,0;2.3324,-3.0192,0;2.3324,-4.0192,0;3.3324,-4.0192,0;3.3324,-3.0192,0;5.8324,-3.5192,0;1.7321,-.5038,0;1.3057,3.2514,0;10.4265,6.4849,0;4.3324,-4.0192,0;

Duplicates CHEMBL5199046_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199046_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199046_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199046_p7.sdf

Formula	C₄₇H₅₉N₇O₈S
MW	882.09
InChIKey	QUYKHTGXUSQSJP-RLYZMIIBNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	123
Number_Heavy_Atoms	63
Number_Rings	5
Number_Bonds	127
Rotat_Bonds	26
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	15
HB_Donor	5
HB_Acceptor	9
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	6.01
logP	6.6305
PSA	208
MR	250.006
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-245.57775
PM7_Total_Energy_ev	-10411.69854
PM7_Electronic_Energy_ev	-143586.67261
PM7_Dipole_Debye	30.44162
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.99
PM7_LUMO_Energy_ev	-1.644
PM7_COSMO_Area_square_ang	759.76
PM7_COSMO_Volue_cubic_ang	1106.86
PM7_Electron_Affinity_ev	1.644
PM7_Ionization_Energy_ev	6.99
PM7_Energy_Gap_ev	5.346
PM7_Global_Hardness_ev	2.673
PM7_Global_Softness_ev	0.37411148522259635
PM7_Chemical_Potential_ev	-4.317
PM7_Electronigativity_ev	4.317
PM7_Back_Donation_Energy_ev	-0.66825
PM7_Electrophilicity_ev	3.4860622895622897
OPENEYE_Name	4-[2-[(~{S})-1-ethylpropyl-[[3-[[2-[[4-[2-[4-(methylsulfonylcarbamoyl)phenyl]ethyl]phenyl]carbamoyl]-6-(1-piperidyl)-3-pyridyl]carbamoyl]phenyl]methyl]ammonio]ethyl-methyl-amino]-4-oxo-butanoate
SMILES	c1cc(cc(c1)C[NH+](CCN(C(=O)CCC(=O)[O-])C)C(CC)CC)C(=O)Nc2ccc(nc2C(=O)Nc3ccc(cc3)CCc4ccc(cc4)C(=O)NS(=O)(=O)C)N5CCCCC5
Canonical_SMILES	CCC([N@@H+](Cc1cccc(c1)C(=O)Nc1ccc(nc1C(=O)Nc1ccc(cc1)CCc1ccc(cc1)C(=O)NS(=O)(=O)C)N1CCCCC1)CCN(C(=O)CCC(=O)O)C)CC
InChI	1/C47H59N7O8S/c1-5-39(6-2)54(30-29-52(3)42(55)25-26-43(56)57)32-35-11-10-12-37(31-35)45(58)49-40-23-24-41(53-27-8-7-9-28-53)50-44(40)47(60)48-38-21-17-34(18-22-38)14-13-33-15-19-36(20-16-33)46(59)51-63(4,61)62/h10-12,15-24,31,39H,5-9,13-14,25-30,32H2,1-4H3,(H,48,60)(H,49,58)(H,51,59)(H,56,57)/f/h48-49,51,54H
InChI_3D	1S/C47H59N7O8S/c1-5-39(6-2)54(30-29-52(3)42(55)25-26-43(56)57)32-35-11-10-12-37(31-35)45(58)49-40-23-24-41(53-27-8-7-9-28-53)50-44(40)47(60)48-38-21-17-34(18-22-38)14-13-33-15-19-36(20-16-33)46(59)51-63(4,61)62/h10-12,15-24,31,39H,5-9,13-14,25-30,32H2,1-4H3,(H,48,60)(H,49,58)(H,51,59)(H,56,57)/p+1
AuxInfo	1/1/N:34,35,36,37,43,44,29,30,31,1,5,2,38,39,6,7,8,9,3,4,10,11,12,13,41,42,32,33,45,46,14,40,17,18,19,15,16,20,47,21,23,27,28,22,25,24,26,51,50,48,52,53,49,54,58,59,62,56,55,57,60,61,63/E:(1,2)(5,6)(8,9)(15,16)(17,18)(19,20)(21,22)(27,28)(56,57)(61,62)/F:m/E:m/CRV:63.6/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOOOOOO-SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;d8;s9;;d12;;s3d4;s2d14;s6d7;s8d9;d5s14;s10d11;s12;d21;s13;s15;s16;s22;;;;s29;s29;s30;s31;;;;;s17;s18s38;s19;s27;s28s41;s34;s35;;s45;s43s44;s22d23;s23s32s33;s21s25;s20s26;s24;s27s36s45;s40s46s47;d24;d25;d26;d27;d28;;;s28;s37s52d60d61;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s50;s51;s52;s54;/rC:5.1998,-.0063,0;4.3323,.4912,0;8.6959,5.99,0;7.8329,7.4951,0;5.1998,-1.0115,0;7.8239,5.49,0;6.9608,6.9951,0;4.3494,3.4976,0;3.4863,5.0027,0;3.4774,2.9976,0;2.6143,4.5027,0;;-.8675,.4975,0;3.4648,-1.0115,0;8.696,6.99,0;3.4648,-.0063,0;6.952,5.99,0;4.3495,4.4976,0;4.3323,-1.5192,0;2.6054,3.4976,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;9.5635,7.4875,0;2.5995,.495,0;1.735,2.0001,0;.8324,-2.6531,0;-2.1676,-2.6531,0;-3.479,3.0002,0;-2.6159,3.5053,0;-3.479,2.0002,0;-1.7439,3.0052,0;-2.607,1.5001,0;6.3324,-2.5192,0;5.3324,-5.5192,0;.8324,-4.3852,0;12.163,7.9798,0;6.0845,5.4925,0;5.217,4.9951,0;4.3324,-2.5192,0;-.1676,-2.6531,0;-1.1676,-2.6531,0;5.3324,-2.5192,0;5.3324,-4.5192,0;2.3324,-3.5192,0;3.3324,-3.5192,0;5.3324,-3.5192,0;0,2.0104,0;-1.735,2.0001,0;1.7328,-.0038,0;1.7379,3.0001,0;10.428,6.9849,0;1.3324,-3.5192,0;4.3324,-3.5192,0;9.5664,8.4875,0;2.601,1.495,0;2.5995,1.4976,0;1.3324,-1.7871,0;-2.6676,-3.5192,0;10.7981,8.3499,0;11.793,6.6149,0;-2.6676,-1.7871,0;11.2955,7.4824,0;5.6325,.2444,0;4.3323,.9912,0;9.1286,5.7393,0;7.8351,7.9951,0;5.6336,-1.2602,0;7.8239,4.99,0;6.5293,7.2476,0;4.782,3.247,0;3.4886,5.5027,0;3.4774,2.4976,0;2.1828,4.7552,0;0,-.5,0;-1.3001,.2469,0;3.0311,-1.2602,0;-3.9712,2.9124,0;-3.6519,3.4694,0;-2.9392,3.8867,0;-2.296,3.8896,0;-3.649,1.53,0;-3.9715,2.0865,0;-1.5752,3.4759,0;-1.2509,2.9218,0;-2.2859,1.1168,0;-2.928,1.1168,0;6.3324,-3.0192,0;6.3324,-2.0192,0;6.8324,-2.5192,0;4.8324,-5.5192,0;5.8324,-5.5192,0;5.3324,-6.0192,0;.3993,-4.1352,0;.5824,-4.8182,0;1.2654,-4.6352,0;12.4117,7.5461,0;11.9143,8.4135,0;12.5968,8.2285,0;6.3332,5.0588,0;5.8357,5.9263,0;4.9682,5.4288,0;5.4657,4.5613,0;3.8324,-2.5192,0;4.8324,-2.5192,0;-.1676,-2.1531,0;-.1676,-3.1531,0;-1.1676,-3.1531,0;-1.1676,-2.1531,0;4.8324,-2.5192,0;5.3324,-2.0192,0;5.8324,-4.5192,0;4.8324,-4.5192,0;2.3324,-3.0192,0;2.3324,-4.0192,0;3.3324,-4.0192,0;3.3324,-3.0192,0;5.8324,-3.5192,0;1.7321,-.5038,0;1.3057,3.2514,0;10.4265,6.4849,0;4.3324,-4.0192,0;
Duplicates	CHEMBL5199046_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199046_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199046_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199046_p7.sdf