CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110603_s0_p7 (11464)

Formula C₄₃H₆₀N₅O₇

MW 758.98

InChIKey NPNDZQKGYRYMJV-QKNYBKQPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 115

Number_Heavy_Atoms 55

Number_Rings 4

Number_Bonds 118

Rotat_Bonds 25

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 12

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 4

XLogP3 0

XLogP 5.81

logP 6.7041

PSA 159.53

MR 217.526

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.59306

PM7_Total_Energy_ev -9085.33414

PM7_Electronic_Energy_ev -120481.2995

PM7_Dipole_Debye 31.38729

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.931

PM7_LUMO_Energy_ev -3.756

PM7_COSMO_Area_square_ang 694.78

PM7_COSMO_Volue_cubic_ang 982.81

PM7_Electron_Affinity_ev 3.756

PM7_Ionization_Energy_ev 10.931

PM7_Energy_Gap_ev 7.175

PM7_Global_Hardness_ev 3.5875

PM7_Global_Softness_ev 0.2787456445993031

PM7_Chemical_Potential_ev -7.3435

PM7_Electronigativity_ev 7.3435

PM7_Back_Donation_Energy_ev -0.896875

PM7_Electrophilicity_ev 7.515957108013938

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

SMILES c1ccc(cc1)CC(C(C(Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)OCC3CCCC[NH+]3C)O)NC(=O)C(C(C)C)NC(=O)OCc4ccccc4

Canonical_SMILES O=C(N[C@H](C(=O)N[C@H]([C@H]([C@@H](NC(=O)[C@@H](C(C)C)NC(=O)OCc1ccccc1)Cc1ccccc1)O)Cc1ccccc1)C(C)C)OC[C@@H]1CCCC[N@H+]1C

InChI 1/C43H59N5O7/c1-29(2)37(46-42(52)54-27-33-21-13-8-14-22-33)40(50)44-35(25-31-17-9-6-10-18-31)39(49)36(26-32-19-11-7-12-20-32)45-41(51)38(30(3)4)47-43(53)55-28-34-23-15-16-24-48(34)5/h6-14,17-22,29-30,34-39,49H,15-16,23-28H2,1-5H3,(H,44,50)(H,45,51)(H,46,52)(H,47,53)/p+1/fC43H60N5O7/h44-48H/q+1

InChI_3D 1S/C43H59N5O7/c1-29(2)37(46-42(52)54-27-33-21-13-8-14-22-33)40(50)44-35(25-31-17-9-6-10-18-31)39(49)36(26-32-19-11-7-12-20-32)45-41(51)38(30(3)4)47-43(53)55-28-34-23-15-16-24-48(34)5/h6-14,17-22,29-30,34-39,49H,15-16,23-28H2,1-5H3,(H,44,50)(H,45,51)(H,46,52)(H,47,53)/p+1/t34-,35-,36-,37+,38-,39-/m0/s1

AuxInfo 1/1/N:28,29,30,31,32,1,2,3,4,5,6,7,8,9,23,24,10,11,12,13,14,15,25,26,33,34,35,36,39,40,16,17,18,27,41,42,37,38,43,19,20,21,22,45,46,47,48,44,53,49,50,51,52,54,55/E:(1,2)(3,4)(9,10)(11,12)(13,14)(17,18)(19,20)(21,22)/F:m/E:m/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;;;;s23;s23;s24;s25;;;;;;s16;s17;s18;s27;s19;s20;s28s29s37;s30s31s38;s33;s34;s41s42;s26s27s32;s19s41;s20s42;s21s37;s22s38;d19;d20;d21;d22;s43;s21s35;s22s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s42;s43;s45;s46;s47;s48;s53;s44;/rC:6.097,4.2042,0;-.314,11.9059,0;5.3513,15.7901,0;6.4455,5.1416,0;5.112,4.0316,0;-.6624,10.9685,0;.671,12.0785,0;5.9933,15.0234,0;4.3653,15.6232,0;5.8024,5.9142,0;4.4689,4.8042,0;-.0193,10.196,0;1.3141,11.306,0;5.6458,14.0802,0;4.0178,14.68,0;4.8108,5.7494,0;.9722,10.3608,0;4.6563,13.9037,0;4.1301,8.9118,0;1.653,7.1984,0;4.6046,11.2584,0;1.1784,4.8517,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.307,9.4227,0;6.4358,10.8311,0;-.5239,6.6874,0;-.6527,5.2791,0;-1.1275,3.3488,0;4.1711,6.5179,0;1.612,9.5922,0;4.3105,12.9653,0;1.4725,3.1448,0;4.8986,9.5515,0;.8844,6.5586,0;5.6672,10.1913,0;.1158,5.9188,0;3.5313,7.2865,0;2.2517,8.8236,0;2.8915,8.0551,0;0,2.0104,0;4.2999,7.9263,0;1.4832,8.1839,0;4.2589,10.3201,0;1.5242,5.79,0;3.1917,9.2575,0;2.5913,6.8527,0;5.5901,11.4282,0;.193,4.6819,0;2.123,7.4153,0;3.9648,12.027,0;1.8182,4.0831,0;6.4169,3.82,0;-.6339,12.2902,0;5.5241,16.2593,0;6.9383,5.2258,0;4.9398,3.5622,0;-1.1553,10.8844,0;.8432,12.548,0;6.4859,15.109,0;4.0459,16.0079,0;5.9766,6.3828,0;3.9764,4.7178,0;-.1936,9.7273,0;1.8066,11.3923,0;5.9668,13.6968,0;3.5248,14.5965,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;5.9227,9.1028,0;6.6913,9.7426,0;6.6269,9.0384,0;6.7557,10.4468,0;6.1159,11.2153,0;6.8201,11.1509,0;-.1397,7.0073,0;-.9082,6.3675,0;-.8438,7.0717,0;-.3329,4.8948,0;-.9726,5.6634,0;-1.037,4.9592,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;4.5553,6.8378,0;3.7868,6.198,0;1.2277,9.2723,0;1.9963,9.9121,0;4.7797,12.7925,0;3.8414,13.1382,0;1.9417,2.9719,0;1.0033,3.3177,0;5.2185,9.1672,0;.5645,6.9429,0;5.3473,10.5756,0;.4357,5.5346,0;3.147,6.9666,0;2.636,9.1435,0;3.2758,8.3749,0;4.769,7.7534,0;1.014,8.3567,0;3.7661,10.2352,0;2.0169,5.8749,0;1.6538,7.5882,0;.3221,2.3928,0;

Duplicates CHEMBL110603_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110603_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110603_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110603_s0_p7.sdf

Formula	C₄₃H₆₀N₅O₇
MW	758.98
InChIKey	NPNDZQKGYRYMJV-QKNYBKQPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	115
Number_Heavy_Atoms	55
Number_Rings	4
Number_Bonds	118
Rotat_Bonds	25
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	12
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	4
XLogP3	0
XLogP	5.81
logP	6.7041
PSA	159.53
MR	217.526
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.59306
PM7_Total_Energy_ev	-9085.33414
PM7_Electronic_Energy_ev	-120481.2995
PM7_Dipole_Debye	31.38729
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.931
PM7_LUMO_Energy_ev	-3.756
PM7_COSMO_Area_square_ang	694.78
PM7_COSMO_Volue_cubic_ang	982.81
PM7_Electron_Affinity_ev	3.756
PM7_Ionization_Energy_ev	10.931
PM7_Energy_Gap_ev	7.175
PM7_Global_Hardness_ev	3.5875
PM7_Global_Softness_ev	0.2787456445993031
PM7_Chemical_Potential_ev	-7.3435
PM7_Electronigativity_ev	7.3435
PM7_Back_Donation_Energy_ev	-0.896875
PM7_Electrophilicity_ev	7.515957108013938
OPENEYE_Name	[(1~{R},2~{S})-1-methylpiperidin-1-ium-2-yl]methyl ~{N}-[(1~{S})-1-[[(1~{S},2~{S},3~{S})-1-benzyl-3-[[(2~{R})-2-(benzyloxycarbonylamino)-3-methyl-butanoyl]amino]-2-hydroxy-4-phenyl-butyl]carbamoyl]-2-methyl-propyl]carbamate
SMILES	c1ccc(cc1)CC(C(C(Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)OCC3CCCC[NH+]3C)O)NC(=O)C(C(C)C)NC(=O)OCc4ccccc4
Canonical_SMILES	O=C(N[C@H](C(=O)N[C@H]([C@H]([C@@H](NC(=O)[C@@H](C(C)C)NC(=O)OCc1ccccc1)Cc1ccccc1)O)Cc1ccccc1)C(C)C)OC[C@@H]1CCCC[N@H+]1C
InChI	1/C43H59N5O7/c1-29(2)37(46-42(52)54-27-33-21-13-8-14-22-33)40(50)44-35(25-31-17-9-6-10-18-31)39(49)36(26-32-19-11-7-12-20-32)45-41(51)38(30(3)4)47-43(53)55-28-34-23-15-16-24-48(34)5/h6-14,17-22,29-30,34-39,49H,15-16,23-28H2,1-5H3,(H,44,50)(H,45,51)(H,46,52)(H,47,53)/p+1/fC43H60N5O7/h44-48H/q+1
InChI_3D	1S/C43H59N5O7/c1-29(2)37(46-42(52)54-27-33-21-13-8-14-22-33)40(50)44-35(25-31-17-9-6-10-18-31)39(49)36(26-32-19-11-7-12-20-32)45-41(51)38(30(3)4)47-43(53)55-28-34-23-15-16-24-48(34)5/h6-14,17-22,29-30,34-39,49H,15-16,23-28H2,1-5H3,(H,44,50)(H,45,51)(H,46,52)(H,47,53)/p+1/t34-,35-,36-,37+,38-,39-/m0/s1
AuxInfo	1/1/N:28,29,30,31,32,1,2,3,4,5,6,7,8,9,23,24,10,11,12,13,14,15,25,26,33,34,35,36,39,40,16,17,18,27,41,42,37,38,43,19,20,21,22,45,46,47,48,44,53,49,50,51,52,54,55/E:(1,2)(3,4)(9,10)(11,12)(13,14)(17,18)(19,20)(21,22)/F:m/E:m/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;;;;s23;s23;s24;s25;;;;;;s16;s17;s18;s27;s19;s20;s28s29s37;s30s31s38;s33;s34;s41s42;s26s27s32;s19s41;s20s42;s21s37;s22s38;d19;d20;d21;d22;s43;s21s35;s22s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s42;s43;s45;s46;s47;s48;s53;s44;/rC:6.097,4.2042,0;-.314,11.9059,0;5.3513,15.7901,0;6.4455,5.1416,0;5.112,4.0316,0;-.6624,10.9685,0;.671,12.0785,0;5.9933,15.0234,0;4.3653,15.6232,0;5.8024,5.9142,0;4.4689,4.8042,0;-.0193,10.196,0;1.3141,11.306,0;5.6458,14.0802,0;4.0178,14.68,0;4.8108,5.7494,0;.9722,10.3608,0;4.6563,13.9037,0;4.1301,8.9118,0;1.653,7.1984,0;4.6046,11.2584,0;1.1784,4.8517,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.307,9.4227,0;6.4358,10.8311,0;-.5239,6.6874,0;-.6527,5.2791,0;-1.1275,3.3488,0;4.1711,6.5179,0;1.612,9.5922,0;4.3105,12.9653,0;1.4725,3.1448,0;4.8986,9.5515,0;.8844,6.5586,0;5.6672,10.1913,0;.1158,5.9188,0;3.5313,7.2865,0;2.2517,8.8236,0;2.8915,8.0551,0;0,2.0104,0;4.2999,7.9263,0;1.4832,8.1839,0;4.2589,10.3201,0;1.5242,5.79,0;3.1917,9.2575,0;2.5913,6.8527,0;5.5901,11.4282,0;.193,4.6819,0;2.123,7.4153,0;3.9648,12.027,0;1.8182,4.0831,0;6.4169,3.82,0;-.6339,12.2902,0;5.5241,16.2593,0;6.9383,5.2258,0;4.9398,3.5622,0;-1.1553,10.8844,0;.8432,12.548,0;6.4859,15.109,0;4.0459,16.0079,0;5.9766,6.3828,0;3.9764,4.7178,0;-.1936,9.7273,0;1.8066,11.3923,0;5.9668,13.6968,0;3.5248,14.5965,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;5.9227,9.1028,0;6.6913,9.7426,0;6.6269,9.0384,0;6.7557,10.4468,0;6.1159,11.2153,0;6.8201,11.1509,0;-.1397,7.0073,0;-.9082,6.3675,0;-.8438,7.0717,0;-.3329,4.8948,0;-.9726,5.6634,0;-1.037,4.9592,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;4.5553,6.8378,0;3.7868,6.198,0;1.2277,9.2723,0;1.9963,9.9121,0;4.7797,12.7925,0;3.8414,13.1382,0;1.9417,2.9719,0;1.0033,3.3177,0;5.2185,9.1672,0;.5645,6.9429,0;5.3473,10.5756,0;.4357,5.5346,0;3.147,6.9666,0;2.636,9.1435,0;3.2758,8.3749,0;4.769,7.7534,0;1.014,8.3567,0;3.7661,10.2352,0;2.0169,5.8749,0;1.6538,7.5882,0;.3221,2.3928,0;
Duplicates	CHEMBL110603_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110603_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110603_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110603_s0_p7.sdf