CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112186 (13340)

Formula C₄₁H₅₀N₆O₇

MW 738.88

InChIKey GMDQLNXDMANLQR-CTWMIZMTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 104

Number_Heavy_Atoms 54

Number_Rings 4

Number_Bonds 107

Rotat_Bonds 25

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 13

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 4.08

logP 6.0579

PSA 180.87

MR 203.102

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -236.68349

PM7_Total_Energy_ev -8896.30961

PM7_Electronic_Energy_ev -110071.5734

PM7_Dipole_Debye 4.91819

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.355

PM7_LUMO_Energy_ev -0.592

PM7_COSMO_Area_square_ang 709.31

PM7_COSMO_Volue_cubic_ang 929.95

PM7_Electron_Affinity_ev 0.592

PM7_Ionization_Energy_ev 9.355

PM7_Energy_Gap_ev 8.763

PM7_Global_Hardness_ev 4.3815

PM7_Global_Softness_ev 0.22823234052265207

PM7_Chemical_Potential_ev -4.9735

PM7_Electronigativity_ev 4.9735

PM7_Back_Donation_Energy_ev -1.095375

PM7_Electrophilicity_ev 2.8227436094944656

OPENEYE_Name 3-pyridylmethyl ~{N}-[(1~{R})-1-[[(1~{S},3~{S})-1-benzyl-2-hydroxy-3-[[(2~{S})-3-methyl-2-(3-pyridylmethoxycarbonylamino)butanoyl]amino]-4-phenyl-butyl]carbamoyl]-2-methyl-propyl]carbamate

SMILES c1ccc(cc1)CC(C(C(Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)OCc3cccnc3)O)NC(=O)C(C(C)C)NC(=O)OCc4cccnc4

Canonical_SMILES O=C(N[C@H](C(=O)N[C@H]([C@H]([C@H](Cc1ccccc1)NC(=O)[C@@H](C(C)C)NC(=O)OCc1cccnc1)O)Cc1ccccc1)C(C)C)OCc1cccnc1

InChI 1/C41H50N6O7/c1-27(2)35(46-40(51)53-25-31-17-11-19-42-23-31)38(49)44-33(21-29-13-7-5-8-14-29)37(48)34(22-30-15-9-6-10-16-30)45-39(50)36(28(3)4)47-41(52)54-26-32-18-12-20-43-24-32/h5-20,23-24,27-28,33-37,48H,21-22,25-26H2,1-4H3,(H,44,49)(H,45,50)(H,46,51)(H,47,52)/f/h44-47H

InChI_3D 1S/C41H50N6O7/c1-27(2)35(46-40(51)53-25-31-17-11-19-42-23-31)38(49)44-33(21-29-13-7-5-8-14-29)37(48)34(22-30-15-9-6-10-16-30)45-39(50)36(28(3)4)47-41(52)54-26-32-18-12-20-43-24-32/h5-20,23-24,27-28,33-37,48H,21-22,25-26H2,1-4H3,(H,44,49)(H,45,50)(H,46,51)(H,47,52)/t33-,34-,35-,36+,37+/m0/s1

AuxInfo 1/1/N:27,28,29,30,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,31,32,17,18,33,34,37,38,19,20,21,22,39,40,35,36,41,23,24,25,26,42,43,44,45,46,47,52,48,49,50,51,53,54/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(38,39)(40,41)(42,43)(44,45)(46,47)(49,50)(51,52)(53,54)/gE:(1,2)(3,4)/F:m/E:m/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;d8;s7;s8;;;d9s10;d11s12;s13d17;s14d18;;;;;;;;;s19;s20;s21;s22;s23;s24;s27s28s35;s29s30s36;s31;s32;s39s40;d15s17;d16s18;s23s39;s24s40;s25s35;s26s36;d23;d24;d25;d26;s41;s25s33;s26s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s39;s40;s41;s44;s45;s46;s47;s52;/rC:5.9676,1.8665,0;11.9721,-2.1526,0;6.8343,1.3678,0;5.0993,1.3703,0;11.4734,-3.0194,0;11.4759,-1.2844,0;-.8675,.4975,0;12.0909,-8.1162,0;6.8329,.3626,0;5.0979,.3651,0;10.4682,-3.0179,0;10.4707,-1.2829,0;;11.5884,-7.2516,0;-.8675,1.5027,0;11.5883,-8.9867,0;.8675,1.5027,0;10.0857,-8.1192,0;5.9647,-.1439,0;9.9617,-2.1497,0;.8675,.4975,0;10.5883,-7.2487,0;4.4605,-3.0077,0;7.0935,-3.6455,0;2.5966,-1.505,0;8.5908,-5.5137,0;2.459,-4.0048,0;1.4605,-3.0034,0;6.0906,-5.6441,0;7.0892,-6.6455,0;5.9632,-1.1439,0;8.9617,-2.1482,0;1.7328,-.0038,0;10.0896,-6.3819,0;3.4605,-3.0063,0;7.0921,-4.6455,0;2.4605,-3.0048,0;7.0906,-5.6455,0;5.9618,-2.1439,0;7.9617,-2.1468,0;6.9618,-2.1453,0;0,2.0104,0;10.5832,-8.9926,0;4.9618,-2.1424,0;7.9603,-3.1468,0;3.4619,-2.0063,0;8.0921,-4.647,0;4.9592,-3.8745,0;6.2282,-3.1443,0;1.7299,-2.0038,0;8.0896,-6.379,0;6.9632,-1.1453,0;2.5981,-.505,0;9.5908,-5.5152,0;5.9683,2.3665,0;12.4721,-2.1533,0;7.2674,1.6178,0;4.6671,1.6215,0;11.7234,-3.4524,0;11.7272,-.8521,0;-1.3001,.2469,0;12.5909,-8.1154,0;7.2663,.1132,0;4.6638,.117,0;10.2188,-3.4513,0;10.2226,-.8488,0;0,-.5,0;11.8384,-6.8186,0;-1.3012,1.7514,0;11.8396,-9.419,0;1.3012,1.7514,0;9.5857,-8.1177,0;2.959,-4.0055,0;1.959,-4.0041,0;2.4583,-4.5048,0;1.4598,-3.5034,0;1.4612,-2.5034,0;.9605,-3.0026,0;6.0914,-5.1441,0;6.0899,-6.1441,0;5.5906,-5.6433,0;7.5892,-6.6462,0;6.5892,-6.6448,0;7.0885,-7.1455,0;6.4632,-1.1446,0;5.4632,-1.1431,0;8.961,-2.6482,0;8.9625,-1.6482,0;1.4822,-.4364,0;1.9834,.4289,0;9.6562,-6.6313,0;10.523,-6.1325,0;3.4598,-3.5063,0;6.5921,-4.6448,0;2.4612,-2.5048,0;7.5906,-5.6462,0;5.961,-2.6439,0;7.9625,-1.6468,0;6.961,-2.6453,0;4.7124,-1.709,0;8.3929,-3.3974,0;3.8953,-1.7569,0;8.3427,-4.2143,0;7.3966,-.8959,0;

Duplicates CHEMBL112186

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112186.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112186.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112186.sdf

Formula	C₄₁H₅₀N₆O₇
MW	738.88
InChIKey	GMDQLNXDMANLQR-CTWMIZMTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	104
Number_Heavy_Atoms	54
Number_Rings	4
Number_Bonds	107
Rotat_Bonds	25
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	13
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	4.08
logP	6.0579
PSA	180.87
MR	203.102
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-236.68349
PM7_Total_Energy_ev	-8896.30961
PM7_Electronic_Energy_ev	-110071.5734
PM7_Dipole_Debye	4.91819
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.355
PM7_LUMO_Energy_ev	-0.592
PM7_COSMO_Area_square_ang	709.31
PM7_COSMO_Volue_cubic_ang	929.95
PM7_Electron_Affinity_ev	0.592
PM7_Ionization_Energy_ev	9.355
PM7_Energy_Gap_ev	8.763
PM7_Global_Hardness_ev	4.3815
PM7_Global_Softness_ev	0.22823234052265207
PM7_Chemical_Potential_ev	-4.9735
PM7_Electronigativity_ev	4.9735
PM7_Back_Donation_Energy_ev	-1.095375
PM7_Electrophilicity_ev	2.8227436094944656
OPENEYE_Name	3-pyridylmethyl ~{N}-[(1~{R})-1-[[(1~{S},3~{S})-1-benzyl-2-hydroxy-3-[[(2~{S})-3-methyl-2-(3-pyridylmethoxycarbonylamino)butanoyl]amino]-4-phenyl-butyl]carbamoyl]-2-methyl-propyl]carbamate
SMILES	c1ccc(cc1)CC(C(C(Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)OCc3cccnc3)O)NC(=O)C(C(C)C)NC(=O)OCc4cccnc4
Canonical_SMILES	O=C(N[C@H](C(=O)N[C@H]([C@H]([C@H](Cc1ccccc1)NC(=O)[C@@H](C(C)C)NC(=O)OCc1cccnc1)O)Cc1ccccc1)C(C)C)OCc1cccnc1
InChI	1/C41H50N6O7/c1-27(2)35(46-40(51)53-25-31-17-11-19-42-23-31)38(49)44-33(21-29-13-7-5-8-14-29)37(48)34(22-30-15-9-6-10-16-30)45-39(50)36(28(3)4)47-41(52)54-26-32-18-12-20-43-24-32/h5-20,23-24,27-28,33-37,48H,21-22,25-26H2,1-4H3,(H,44,49)(H,45,50)(H,46,51)(H,47,52)/f/h44-47H
InChI_3D	1S/C41H50N6O7/c1-27(2)35(46-40(51)53-25-31-17-11-19-42-23-31)38(49)44-33(21-29-13-7-5-8-14-29)37(48)34(22-30-15-9-6-10-16-30)45-39(50)36(28(3)4)47-41(52)54-26-32-18-12-20-43-24-32/h5-20,23-24,27-28,33-37,48H,21-22,25-26H2,1-4H3,(H,44,49)(H,45,50)(H,46,51)(H,47,52)/t33-,34-,35-,36+,37+/m0/s1
AuxInfo	1/1/N:27,28,29,30,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,31,32,17,18,33,34,37,38,19,20,21,22,39,40,35,36,41,23,24,25,26,42,43,44,45,46,47,52,48,49,50,51,53,54/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(38,39)(40,41)(42,43)(44,45)(46,47)(49,50)(51,52)(53,54)/gE:(1,2)(3,4)/F:m/E:m/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;d8;s7;s8;;;d9s10;d11s12;s13d17;s14d18;;;;;;;;;s19;s20;s21;s22;s23;s24;s27s28s35;s29s30s36;s31;s32;s39s40;d15s17;d16s18;s23s39;s24s40;s25s35;s26s36;d23;d24;d25;d26;s41;s25s33;s26s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s39;s40;s41;s44;s45;s46;s47;s52;/rC:5.9676,1.8665,0;11.9721,-2.1526,0;6.8343,1.3678,0;5.0993,1.3703,0;11.4734,-3.0194,0;11.4759,-1.2844,0;-.8675,.4975,0;12.0909,-8.1162,0;6.8329,.3626,0;5.0979,.3651,0;10.4682,-3.0179,0;10.4707,-1.2829,0;;11.5884,-7.2516,0;-.8675,1.5027,0;11.5883,-8.9867,0;.8675,1.5027,0;10.0857,-8.1192,0;5.9647,-.1439,0;9.9617,-2.1497,0;.8675,.4975,0;10.5883,-7.2487,0;4.4605,-3.0077,0;7.0935,-3.6455,0;2.5966,-1.505,0;8.5908,-5.5137,0;2.459,-4.0048,0;1.4605,-3.0034,0;6.0906,-5.6441,0;7.0892,-6.6455,0;5.9632,-1.1439,0;8.9617,-2.1482,0;1.7328,-.0038,0;10.0896,-6.3819,0;3.4605,-3.0063,0;7.0921,-4.6455,0;2.4605,-3.0048,0;7.0906,-5.6455,0;5.9618,-2.1439,0;7.9617,-2.1468,0;6.9618,-2.1453,0;0,2.0104,0;10.5832,-8.9926,0;4.9618,-2.1424,0;7.9603,-3.1468,0;3.4619,-2.0063,0;8.0921,-4.647,0;4.9592,-3.8745,0;6.2282,-3.1443,0;1.7299,-2.0038,0;8.0896,-6.379,0;6.9632,-1.1453,0;2.5981,-.505,0;9.5908,-5.5152,0;5.9683,2.3665,0;12.4721,-2.1533,0;7.2674,1.6178,0;4.6671,1.6215,0;11.7234,-3.4524,0;11.7272,-.8521,0;-1.3001,.2469,0;12.5909,-8.1154,0;7.2663,.1132,0;4.6638,.117,0;10.2188,-3.4513,0;10.2226,-.8488,0;0,-.5,0;11.8384,-6.8186,0;-1.3012,1.7514,0;11.8396,-9.419,0;1.3012,1.7514,0;9.5857,-8.1177,0;2.959,-4.0055,0;1.959,-4.0041,0;2.4583,-4.5048,0;1.4598,-3.5034,0;1.4612,-2.5034,0;.9605,-3.0026,0;6.0914,-5.1441,0;6.0899,-6.1441,0;5.5906,-5.6433,0;7.5892,-6.6462,0;6.5892,-6.6448,0;7.0885,-7.1455,0;6.4632,-1.1446,0;5.4632,-1.1431,0;8.961,-2.6482,0;8.9625,-1.6482,0;1.4822,-.4364,0;1.9834,.4289,0;9.6562,-6.6313,0;10.523,-6.1325,0;3.4598,-3.5063,0;6.5921,-4.6448,0;2.4612,-2.5048,0;7.5906,-5.6462,0;5.961,-2.6439,0;7.9625,-1.6468,0;6.961,-2.6453,0;4.7124,-1.709,0;8.3929,-3.3974,0;3.8953,-1.7569,0;8.3427,-4.2143,0;7.3966,-.8959,0;
Duplicates	CHEMBL112186
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112186.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112186.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112186.sdf