CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111259_s0 (12246)

Formula C₄₄H₅₅N₇O₇

MW 793.96

InChIKey RTLNCIKDZUJCAQ-WALSGDRRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 113

Number_Heavy_Atoms 58

Number_Rings 5

Number_Bonds 117

Rotat_Bonds 25

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 14

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 14

Lipinski_Violations 4

XLogP3 0

XLogP 5.03

logP 6.4254

PSA 205.08

MR 219.991

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -231.65273

PM7_Total_Energy_ev -9518.16402

PM7_Electronic_Energy_ev -128211.24682

PM7_Dipole_Debye 7.56424

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.099

PM7_LUMO_Energy_ev -1.258

PM7_COSMO_Area_square_ang 674.28

PM7_COSMO_Volue_cubic_ang 1004.86

PM7_Electron_Affinity_ev 1.258

PM7_Ionization_Energy_ev 9.099

PM7_Energy_Gap_ev 7.841

PM7_Global_Hardness_ev 3.9205

PM7_Global_Softness_ev 0.255069506440505

PM7_Chemical_Potential_ev -5.1785

PM7_Electronigativity_ev 5.1785

PM7_Back_Donation_Energy_ev -0.980125

PM7_Electrophilicity_ev 3.4200819091952557

OPENEYE_Name benzyl ~{N}-[(1~{S})-1-[[[(2~{S},3~{S})-3-[[(2~{S})-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenyl-butyl]-(cyclohexylmethyl)amino]carbamoyl]-2-methyl-propyl]carbamate

SMILES c1ccc(cc1)CC(C(CN(CC2CCCCC2)NC(=O)C(C(C)C)NC(=O)OCc3ccccc3)O)NC(=O)C(CC(=O)N)NC(=O)c4ccc5ccccc5n4

Canonical_SMILES NC(=O)C[C@@H](C(=O)N[C@H]([C@H](CN(NC(=O)[C@H](C(C)C)NC(=O)OCc1ccccc1)CC1CCCCC1)O)Cc1ccccc1)NC(=O)c1ccc2c(n1)cccc2

InChI 1/C44H55N7O7/c1-29(2)40(49-44(57)58-28-32-18-10-5-11-19-32)43(56)50-51(26-31-16-8-4-9-17-31)27-38(52)36(24-30-14-6-3-7-15-30)47-42(55)37(25-39(45)53)48-41(54)35-23-22-33-20-12-13-21-34(33)46-35/h3,5-7,10-15,18-23,29,31,36-38,40,52H,4,8-9,16-17,24-28H2,1-2H3,(H2,45,53)(H,47,55)(H,48,54)(H,49,57)(H,50,56)/f/h47-50H,45H2

InChI_3D 1S/C44H55N7O7/c1-29(2)40(49-44(57)58-28-32-18-10-5-11-19-32)43(56)50-51(26-31-16-8-4-9-17-31)27-38(52)36(24-30-14-6-3-7-15-30)47-42(55)37(25-39(45)53)48-41(54)35-23-22-33-20-12-13-21-34(33)46-35/h3,5-7,10-15,18-23,29,31,36-38,40,52H,4,8-9,16-17,24-28H2,1-2H3,(H2,45,53)(H,47,55)(H,48,54)(H,49,57)(H,50,56)/t36-,37-,38-,40-/m0/s1

AuxInfo 1/1/N:33,34,1,27,2,4,5,28,29,6,7,3,8,11,12,30,31,13,14,9,15,10,16,35,37,38,39,36,42,18,32,19,17,20,21,43,40,44,23,41,22,24,25,26,46,45,48,47,50,49,51,57,53,52,54,55,56,58/E:(1,2)(6,7)(8,9)(10,11)(14,15)(16,17)(18,19)/F:m/E:m/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;;s4;d5;s6;d7;s8;d10;d9s10;d11s12;d13s14;d15s17;s16;s21;;;;;;s27;s27;s28;s29;s30s31;;;s18;s19;s23;s32;;s24s37;s25;s33s34s41;s35;s39s43;s20d21;s23;s22s40;s24s43;s25;s26s41;s38s39s49;d22;d23;d24;d25;d26;s44;s26s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s42;s43;s44;s46;s46;s47;s48;s49;s50;s57;/rC:9.8148,-.0055,0;5.0996,11.8321,0;;10.322,.8564,0;8.8148,-.0031,0;6.0996,11.8296,0;4.5924,10.9702,0;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;9.824,1.7296,0;8.3169,.8701,0;6.5975,10.9564,0;5.0904,10.097,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;8.8189,1.7409,0;6.0955,10.0857,0;1.7414,1.0089,0;3.4848,1.0014,0;4.3535,1.4968,0;4.2367,4.7295,0;6.0962,3.4875,0;9.5762,6.469,0;8.0862,8.343,0;13.4822,1.6826,0;12.4982,1.8606,0;14.1328,2.442,0;12.1613,2.8076,0;13.7959,3.3891,0;12.8084,3.5767,0;10.5869,8.4636,0;9.5922,9.4689,0;8.3236,2.6096,0;6.5908,9.217,0;4.7321,3.8608,0;11.2976,4.4598,0;9.5656,4.469,0;5.2275,2.9921,0;9.5816,7.469,0;9.5869,8.469,0;7.8282,3.4783,0;8.6969,3.9736,0;2.6125,1.5125,0;4.7414,5.5928,0;4.3588,2.4968,0;6.9595,2.9829,0;10.4396,5.9644,0;8.5816,7.4743,0;10.4342,4.9644,0;5.2168,.9922,0;3.2368,4.7348,0;6.1015,4.4875,0;8.7075,5.9736,0;8.5908,9.2063,0;8.2015,4.8423,0;7.0862,8.3483,0;10.0625,-.4398,0;4.8519,12.2664,0;-.4326,-.2506,0;10.822,.853,0;8.5631,-.4351,0;6.3513,12.2617,0;4.0924,10.9736,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;10.0776,2.1605,0;7.8169,.8713,0;7.0975,10.9553,0;4.8368,9.666,0;.8707,2.0185,0;3.9121,-.2597,0;13.9132,1.429,0;13.3082,1.2138,0;12.4955,1.3606,0;12.0052,1.7769,0;14.5679,2.6885,0;14.4507,2.0561,0;11.7269,2.5599,0;11.8412,3.1917,0;13.8015,3.8891,0;14.2891,3.4714,0;12.9838,4.0449,0;10.5842,7.9636,0;10.5895,8.9636,0;11.0869,8.461,0;10.0922,9.4663,0;9.0922,9.4716,0;9.5949,9.9689,0;8.7579,2.8573,0;7.8892,2.3619,0;7.0252,9.4647,0;6.1565,8.9693,0;4.2978,3.6131,0;5.1665,4.1085,0;11.0453,4.0281,0;11.5499,4.8915,0;9.3179,4.9034,0;9.8132,4.0347,0;5.4752,2.5578,0;10.0816,7.4663,0;9.0869,8.4716,0;7.5805,3.9126,0;8.9446,3.5393,0;5.2414,5.5902,0;4.4937,6.0272,0;3.9271,2.7491,0;6.9569,2.4829,0;10.8739,6.2121,0;8.3293,7.0426,0;7.7015,4.845,0;

Duplicates CHEMBL111259_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111259_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111259_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111259_s0.sdf

Formula	C₄₄H₅₅N₇O₇
MW	793.96
InChIKey	RTLNCIKDZUJCAQ-WALSGDRRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	113
Number_Heavy_Atoms	58
Number_Rings	5
Number_Bonds	117
Rotat_Bonds	25
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	14
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	14
Lipinski_Violations	4
XLogP3	0
XLogP	5.03
logP	6.4254
PSA	205.08
MR	219.991
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-231.65273
PM7_Total_Energy_ev	-9518.16402
PM7_Electronic_Energy_ev	-128211.24682
PM7_Dipole_Debye	7.56424
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.099
PM7_LUMO_Energy_ev	-1.258
PM7_COSMO_Area_square_ang	674.28
PM7_COSMO_Volue_cubic_ang	1004.86
PM7_Electron_Affinity_ev	1.258
PM7_Ionization_Energy_ev	9.099
PM7_Energy_Gap_ev	7.841
PM7_Global_Hardness_ev	3.9205
PM7_Global_Softness_ev	0.255069506440505
PM7_Chemical_Potential_ev	-5.1785
PM7_Electronigativity_ev	5.1785
PM7_Back_Donation_Energy_ev	-0.980125
PM7_Electrophilicity_ev	3.4200819091952557
OPENEYE_Name	benzyl ~{N}-[(1~{S})-1-[[[(2~{S},3~{S})-3-[[(2~{S})-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenyl-butyl]-(cyclohexylmethyl)amino]carbamoyl]-2-methyl-propyl]carbamate
SMILES	c1ccc(cc1)CC(C(CN(CC2CCCCC2)NC(=O)C(C(C)C)NC(=O)OCc3ccccc3)O)NC(=O)C(CC(=O)N)NC(=O)c4ccc5ccccc5n4
Canonical_SMILES	NC(=O)C[C@@H](C(=O)N[C@H]([C@H](CN(NC(=O)[C@H](C(C)C)NC(=O)OCc1ccccc1)CC1CCCCC1)O)Cc1ccccc1)NC(=O)c1ccc2c(n1)cccc2
InChI	1/C44H55N7O7/c1-29(2)40(49-44(57)58-28-32-18-10-5-11-19-32)43(56)50-51(26-31-16-8-4-9-17-31)27-38(52)36(24-30-14-6-3-7-15-30)47-42(55)37(25-39(45)53)48-41(54)35-23-22-33-20-12-13-21-34(33)46-35/h3,5-7,10-15,18-23,29,31,36-38,40,52H,4,8-9,16-17,24-28H2,1-2H3,(H2,45,53)(H,47,55)(H,48,54)(H,49,57)(H,50,56)/f/h47-50H,45H2
InChI_3D	1S/C44H55N7O7/c1-29(2)40(49-44(57)58-28-32-18-10-5-11-19-32)43(56)50-51(26-31-16-8-4-9-17-31)27-38(52)36(24-30-14-6-3-7-15-30)47-42(55)37(25-39(45)53)48-41(54)35-23-22-33-20-12-13-21-34(33)46-35/h3,5-7,10-15,18-23,29,31,36-38,40,52H,4,8-9,16-17,24-28H2,1-2H3,(H2,45,53)(H,47,55)(H,48,54)(H,49,57)(H,50,56)/t36-,37-,38-,40-/m0/s1
AuxInfo	1/1/N:33,34,1,27,2,4,5,28,29,6,7,3,8,11,12,30,31,13,14,9,15,10,16,35,37,38,39,36,42,18,32,19,17,20,21,43,40,44,23,41,22,24,25,26,46,45,48,47,50,49,51,57,53,52,54,55,56,58/E:(1,2)(6,7)(8,9)(10,11)(14,15)(16,17)(18,19)/F:m/E:m/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;;s4;d5;s6;d7;s8;d10;d9s10;d11s12;d13s14;d15s17;s16;s21;;;;;;s27;s27;s28;s29;s30s31;;;s18;s19;s23;s32;;s24s37;s25;s33s34s41;s35;s39s43;s20d21;s23;s22s40;s24s43;s25;s26s41;s38s39s49;d22;d23;d24;d25;d26;s44;s26s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s42;s43;s44;s46;s46;s47;s48;s49;s50;s57;/rC:9.8148,-.0055,0;5.0996,11.8321,0;;10.322,.8564,0;8.8148,-.0031,0;6.0996,11.8296,0;4.5924,10.9702,0;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;9.824,1.7296,0;8.3169,.8701,0;6.5975,10.9564,0;5.0904,10.097,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;8.8189,1.7409,0;6.0955,10.0857,0;1.7414,1.0089,0;3.4848,1.0014,0;4.3535,1.4968,0;4.2367,4.7295,0;6.0962,3.4875,0;9.5762,6.469,0;8.0862,8.343,0;13.4822,1.6826,0;12.4982,1.8606,0;14.1328,2.442,0;12.1613,2.8076,0;13.7959,3.3891,0;12.8084,3.5767,0;10.5869,8.4636,0;9.5922,9.4689,0;8.3236,2.6096,0;6.5908,9.217,0;4.7321,3.8608,0;11.2976,4.4598,0;9.5656,4.469,0;5.2275,2.9921,0;9.5816,7.469,0;9.5869,8.469,0;7.8282,3.4783,0;8.6969,3.9736,0;2.6125,1.5125,0;4.7414,5.5928,0;4.3588,2.4968,0;6.9595,2.9829,0;10.4396,5.9644,0;8.5816,7.4743,0;10.4342,4.9644,0;5.2168,.9922,0;3.2368,4.7348,0;6.1015,4.4875,0;8.7075,5.9736,0;8.5908,9.2063,0;8.2015,4.8423,0;7.0862,8.3483,0;10.0625,-.4398,0;4.8519,12.2664,0;-.4326,-.2506,0;10.822,.853,0;8.5631,-.4351,0;6.3513,12.2617,0;4.0924,10.9736,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;10.0776,2.1605,0;7.8169,.8713,0;7.0975,10.9553,0;4.8368,9.666,0;.8707,2.0185,0;3.9121,-.2597,0;13.9132,1.429,0;13.3082,1.2138,0;12.4955,1.3606,0;12.0052,1.7769,0;14.5679,2.6885,0;14.4507,2.0561,0;11.7269,2.5599,0;11.8412,3.1917,0;13.8015,3.8891,0;14.2891,3.4714,0;12.9838,4.0449,0;10.5842,7.9636,0;10.5895,8.9636,0;11.0869,8.461,0;10.0922,9.4663,0;9.0922,9.4716,0;9.5949,9.9689,0;8.7579,2.8573,0;7.8892,2.3619,0;7.0252,9.4647,0;6.1565,8.9693,0;4.2978,3.6131,0;5.1665,4.1085,0;11.0453,4.0281,0;11.5499,4.8915,0;9.3179,4.9034,0;9.8132,4.0347,0;5.4752,2.5578,0;10.0816,7.4663,0;9.0869,8.4716,0;7.5805,3.9126,0;8.9446,3.5393,0;5.2414,5.5902,0;4.4937,6.0272,0;3.9271,2.7491,0;6.9569,2.4829,0;10.8739,6.2121,0;8.3293,7.0426,0;7.7015,4.845,0;
Duplicates	CHEMBL111259_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111259_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111259_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111259_s0.sdf