CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107849_s0_p7 (8397)

Formula C₂₇H₃₇N₄O₆

MW 513.61

InChIKey VXCQWLSBBQXTFW-RUSXPJSLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 74

Number_Heavy_Atoms 37

Number_Rings 2

Number_Bonds 75

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 10

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.38

logP 1.3107

PSA 164.43

MR 139.037

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.92019

PM7_Total_Energy_ev -6327.69926

PM7_Electronic_Energy_ev -61927.22849

PM7_Dipole_Debye 5.53095

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.734

PM7_LUMO_Energy_ev -3.467

PM7_COSMO_Area_square_ang 537.72

PM7_COSMO_Volue_cubic_ang 646.87

PM7_Electron_Affinity_ev 3.467

PM7_Ionization_Energy_ev 11.734

PM7_Energy_Gap_ev 8.267

PM7_Global_Hardness_ev 4.1335

PM7_Global_Softness_ev 0.241925728801258

PM7_Chemical_Potential_ev -7.6005

PM7_Electronigativity_ev 7.6005

PM7_Back_Donation_Energy_ev -1.033375

PM7_Electrophilicity_ev 6.9877343957904925

OPENEYE_Name [(1~{S})-2-[(2-amino-2-oxo-ethyl)amino]-1-benzyl-2-oxo-ethyl]-[(2~{R},4~{S})-4-(~{tert}-butoxycarbonylamino)-2-hydroxy-3-oxo-5-phenyl-pentyl]ammonium

SMILES c1ccc(cc1)CC(C(=O)C(C[NH2+]C(C(=O)NCC(=O)N)Cc2ccccc2)O)NC(=O)OC(C)(C)C

Canonical_SMILES NC(=O)CNC(=O)[C@H](Cc1ccccc1)[NH2+]C[C@H](C(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O

InChI 1/C27H36N4O6/c1-27(2,3)37-26(36)31-20(14-18-10-6-4-7-11-18)24(34)22(32)16-29-21(25(35)30-17-23(28)33)15-19-12-8-5-9-13-19/h4-13,20-22,29,32H,14-17H2,1-3H3,(H2,28,33)(H,30,35)(H,31,36)/p+1/fC27H37N4O6/h29-31H,28H2/q+1

InChI_3D 1S/C27H36N4O6/c1-27(2,3)37-26(36)31-20(14-18-10-6-4-7-11-18)24(34)22(32)16-29-21(25(35)30-17-23(28)33)15-19-12-8-5-9-13-19/h4-13,20-22,29,32H,14-17H2,1-3H3,(H2,28,33)(H,30,35)(H,31,36)/p+1/t20-,21-,22+/m0/s1

AuxInfo 1/1/N:17,18,19,1,2,3,4,5,6,7,8,9,10,20,21,23,22,11,12,24,26,25,14,13,15,16,27,28,31,29,30,36,33,32,34,35,37/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;s11;s12;s14;;s13s20;s13s23;s15s21;s17s18s19;s14;s15s22;s16s24;s23s26;d13;d14;d15;d16;s25;s16s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s28;s28;s29;s30;s31;s36;s31;/rC:;-5.0052,10.9476,0;-.8675,.4975,0;.8675,.4975,0;-4.0052,10.9505,0;-5.5077,10.083,0;-.8675,1.5027,0;.8675,1.5027,0;-3.5026,10.08,0;-5.0051,9.2125,0;0,2.0104,0;-4,9.2066,0;-1,4.0104,0;-5.5981,4.9745,0;-3.866,6.9745,0;1.5,4.8764,0;3.5,6.6085,0;2.134,6.2425,0;3.866,5.2425,0;0,3.0104,0;-3.5,8.3405,0;-4.7321,5.4745,0;-2,5.7425,0;0,4.0104,0;-1.5,4.8764,0;-3,7.4745,0;3,5.7425,0;-5.5981,3.9745,0;-3.866,5.9745,0;1,4.0104,0;-2.5,6.6085,0;-1.5,3.1444,0;-6.4641,5.4745,0;-4.7321,7.4745,0;1,5.7425,0;-2.366,4.3764,0;2.5,4.8764,0;0,-.5,0;-5.2552,11.3806,0;-1.3001,.2469,0;1.3001,.2469,0;-3.7558,11.3839,0;-6.0077,10.0837,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0026,10.0815,0;-5.2564,8.7802,0;3.933,6.3585,0;3.067,6.8585,0;3.75,7.0415,0;2.384,6.6755,0;1.884,5.8094,0;1.701,6.4925,0;3.616,4.8094,0;4.116,5.6755,0;4.299,4.9925,0;-.5,3.0104,0;.5,3.0104,0;-3.067,8.5905,0;-3.933,8.0905,0;-4.9821,5.9075,0;-4.4821,5.0415,0;-2.433,5.4925,0;-1.567,5.9925,0;0,4.5104,0;-1.067,5.1264,0;-2.567,7.7245,0;-5.1651,3.7245,0;-6.0311,3.7245,0;-3.433,5.7245,0;1.25,3.5774,0;-2.933,6.3585,0;-2.366,3.8764,0;-2.067,6.8585,0;

Duplicates CHEMBL107849_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107849_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107849_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107849_s0_p7.sdf

Formula	C₂₇H₃₇N₄O₆
MW	513.61
InChIKey	VXCQWLSBBQXTFW-RUSXPJSLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	74
Number_Heavy_Atoms	37
Number_Rings	2
Number_Bonds	75
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	10
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.38
logP	1.3107
PSA	164.43
MR	139.037
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.92019
PM7_Total_Energy_ev	-6327.69926
PM7_Electronic_Energy_ev	-61927.22849
PM7_Dipole_Debye	5.53095
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.734
PM7_LUMO_Energy_ev	-3.467
PM7_COSMO_Area_square_ang	537.72
PM7_COSMO_Volue_cubic_ang	646.87
PM7_Electron_Affinity_ev	3.467
PM7_Ionization_Energy_ev	11.734
PM7_Energy_Gap_ev	8.267
PM7_Global_Hardness_ev	4.1335
PM7_Global_Softness_ev	0.241925728801258
PM7_Chemical_Potential_ev	-7.6005
PM7_Electronigativity_ev	7.6005
PM7_Back_Donation_Energy_ev	-1.033375
PM7_Electrophilicity_ev	6.9877343957904925
OPENEYE_Name	[(1~{S})-2-[(2-amino-2-oxo-ethyl)amino]-1-benzyl-2-oxo-ethyl]-[(2~{R},4~{S})-4-(~{tert}-butoxycarbonylamino)-2-hydroxy-3-oxo-5-phenyl-pentyl]ammonium
SMILES	c1ccc(cc1)CC(C(=O)C(C[NH2+]C(C(=O)NCC(=O)N)Cc2ccccc2)O)NC(=O)OC(C)(C)C
Canonical_SMILES	NC(=O)CNC(=O)[C@H](Cc1ccccc1)[NH2+]C[C@H](C(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O
InChI	1/C27H36N4O6/c1-27(2,3)37-26(36)31-20(14-18-10-6-4-7-11-18)24(34)22(32)16-29-21(25(35)30-17-23(28)33)15-19-12-8-5-9-13-19/h4-13,20-22,29,32H,14-17H2,1-3H3,(H2,28,33)(H,30,35)(H,31,36)/p+1/fC27H37N4O6/h29-31H,28H2/q+1
InChI_3D	1S/C27H36N4O6/c1-27(2,3)37-26(36)31-20(14-18-10-6-4-7-11-18)24(34)22(32)16-29-21(25(35)30-17-23(28)33)15-19-12-8-5-9-13-19/h4-13,20-22,29,32H,14-17H2,1-3H3,(H2,28,33)(H,30,35)(H,31,36)/p+1/t20-,21-,22+/m0/s1
AuxInfo	1/1/N:17,18,19,1,2,3,4,5,6,7,8,9,10,20,21,23,22,11,12,24,26,25,14,13,15,16,27,28,31,29,30,36,33,32,34,35,37/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;s11;s12;s14;;s13s20;s13s23;s15s21;s17s18s19;s14;s15s22;s16s24;s23s26;d13;d14;d15;d16;s25;s16s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s28;s28;s29;s30;s31;s36;s31;/rC:;-5.0052,10.9476,0;-.8675,.4975,0;.8675,.4975,0;-4.0052,10.9505,0;-5.5077,10.083,0;-.8675,1.5027,0;.8675,1.5027,0;-3.5026,10.08,0;-5.0051,9.2125,0;0,2.0104,0;-4,9.2066,0;-1,4.0104,0;-5.5981,4.9745,0;-3.866,6.9745,0;1.5,4.8764,0;3.5,6.6085,0;2.134,6.2425,0;3.866,5.2425,0;0,3.0104,0;-3.5,8.3405,0;-4.7321,5.4745,0;-2,5.7425,0;0,4.0104,0;-1.5,4.8764,0;-3,7.4745,0;3,5.7425,0;-5.5981,3.9745,0;-3.866,5.9745,0;1,4.0104,0;-2.5,6.6085,0;-1.5,3.1444,0;-6.4641,5.4745,0;-4.7321,7.4745,0;1,5.7425,0;-2.366,4.3764,0;2.5,4.8764,0;0,-.5,0;-5.2552,11.3806,0;-1.3001,.2469,0;1.3001,.2469,0;-3.7558,11.3839,0;-6.0077,10.0837,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0026,10.0815,0;-5.2564,8.7802,0;3.933,6.3585,0;3.067,6.8585,0;3.75,7.0415,0;2.384,6.6755,0;1.884,5.8094,0;1.701,6.4925,0;3.616,4.8094,0;4.116,5.6755,0;4.299,4.9925,0;-.5,3.0104,0;.5,3.0104,0;-3.067,8.5905,0;-3.933,8.0905,0;-4.9821,5.9075,0;-4.4821,5.0415,0;-2.433,5.4925,0;-1.567,5.9925,0;0,4.5104,0;-1.067,5.1264,0;-2.567,7.7245,0;-5.1651,3.7245,0;-6.0311,3.7245,0;-3.433,5.7245,0;1.25,3.5774,0;-2.933,6.3585,0;-2.366,3.8764,0;-2.067,6.8585,0;
Duplicates	CHEMBL107849_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107849_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107849_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107849_s0_p7.sdf