CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106872_p7 (7293)

Formula C₃₀H₄₃N₆O₆

MW 583.71

InChIKey CCYHHOCDPQOMRI-HCORSLCRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 85

Number_Heavy_Atoms 42

Number_Rings 2

Number_Bonds 86

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 12

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 0.08

logP 0.6878

PSA 184.58

MR 158.705

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.16576

PM7_Total_Energy_ev -7150.45755

PM7_Electronic_Energy_ev -81124.57062

PM7_Dipole_Debye 8.29202

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.381

PM7_LUMO_Energy_ev -2.554

PM7_COSMO_Area_square_ang 542.84

PM7_COSMO_Volue_cubic_ang 725.45

PM7_Electron_Affinity_ev 2.554

PM7_Ionization_Energy_ev 11.381

PM7_Energy_Gap_ev 8.827

PM7_Global_Hardness_ev 4.4135

PM7_Global_Softness_ev 0.22657754616517503

PM7_Chemical_Potential_ev -6.9675

PM7_Electronigativity_ev 6.9675

PM7_Back_Donation_Energy_ev -1.103375

PM7_Electrophilicity_ev 5.499723150560779

OPENEYE_Name [(1~{S})-2-[[2-[[2-[[(1~{S})-1-benzyl-2-[methyl-[(1~{S})-3-methyl-1-(methylcarbamoyl)butyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]ammonium

SMILES c1ccc(cc1)CC(C(=O)N(C)C(C(=O)NC)CC(C)C)NC(=O)CNC(=O)CNC(=O)C(Cc2ccc(cc2)O)[NH3+]

Canonical_SMILES CNC(=O)[C@@H](N(C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(cc1)O)[NH3+])C)CC(C)C

InChI 1/C30H42N6O6/c1-19(2)14-25(29(41)32-3)36(4)30(42)24(16-20-8-6-5-7-9-20)35-27(39)18-33-26(38)17-34-28(40)23(31)15-21-10-12-22(37)13-11-21/h5-13,19,23-25,37H,14-18,31H2,1-4H3,(H,32,41)(H,33,38)(H,34,40)(H,35,39)/p+1/fC30H43N6O6/h31-35H/q+1

InChI_3D 1S/C30H42N6O6/c1-19(2)14-25(29(41)32-3)36(4)30(42)24(16-20-8-6-5-7-9-20)35-27(39)18-33-26(38)17-34-28(40)23(31)15-21-10-12-22(37)13-11-21/h5-13,19,23-25,37H,14-18,31H2,1-4H3,(H,32,41)(H,33,38)(H,34,40)(H,35,39)/p+1/t23-,24-,25-/m0/s1

AuxInfo 1/1/N:18,19,20,21,1,2,3,4,5,6,7,8,9,26,23,22,24,25,30,10,11,12,28,29,27,13,14,16,15,17,31,32,33,34,35,36,42,37,38,40,39,41/E:(1,2)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;;;;;s10;s11;s13;s14;;s15s26;s16s23;s17s22;s18s19s26;s28;s15s20;s13s25;s16s24;s14s29;s17s21s27;d13;d14;d15;d16;d17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s31;s32;s33;s34;s35;s42;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-6.6325,9.106,0;-8.3675,9.106,0;-6.6325,10.1112,0;-8.3675,10.1112,0;0,2.0104,0;-7.5,8.6085,0;-7.5,10.6189,0;-4,5.7425,0;-1.5,4.8764,0;-.134,6.5104,0;-6.5,6.6085,0;0,5.0104,0;2.866,7.5104,0;3.866,6.5104,0;-1.634,7.3764,0;1.7321,5.0104,0;0,3.0104,0;-7.5,7.6085,0;-5,5.7425,0;-2.5,4.8764,0;1.866,6.5104,0;.866,6.5104,0;-7.5,6.6085,0;0,4.0104,0;2.866,6.5104,0;-7.5,5.6085,0;-.634,7.3764,0;-3.5,4.8764,0;-6,5.7425,0;-1,4.0104,0;.866,5.5104,0;-3.5,6.6085,0;-1,5.7425,0;-.634,5.6444,0;-6,7.4745,0;-.866,5.5104,0;-7.5,11.6189,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.1999,8.8553,0;-8.8001,8.8553,0;-6.1988,10.3599,0;-8.8012,10.3599,0;2.366,7.5104,0;3.366,7.5104,0;2.866,8.0104,0;3.866,7.0104,0;3.866,6.0104,0;4.366,6.5104,0;-1.634,7.8764,0;-1.634,6.8764,0;-2.134,7.3764,0;1.4821,4.5774,0;1.9821,5.4434,0;2.1651,4.7604,0;-.5,3.0104,0;.5,3.0104,0;-8,7.6085,0;-7,7.6085,0;-5,6.2425,0;-5,5.2425,0;-2.5,5.3764,0;-2.5,4.3764,0;1.866,7.0104,0;1.866,6.0104,0;.866,7.0104,0;-8,6.6085,0;.5,4.0104,0;2.866,6.0104,0;-8,5.6085,0;-7,5.6085,0;-.384,7.8094,0;-3.75,4.4434,0;-6.25,5.3094,0;-1.25,3.5774,0;-7.067,11.8689,0;-7.5,5.1085,0;

Duplicates CHEMBL106872_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106872_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106872_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106872_p7.sdf

Formula	C₃₀H₄₃N₆O₆
MW	583.71
InChIKey	CCYHHOCDPQOMRI-HCORSLCRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	85
Number_Heavy_Atoms	42
Number_Rings	2
Number_Bonds	86
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	12
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	0.08
logP	0.6878
PSA	184.58
MR	158.705
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.16576
PM7_Total_Energy_ev	-7150.45755
PM7_Electronic_Energy_ev	-81124.57062
PM7_Dipole_Debye	8.29202
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.381
PM7_LUMO_Energy_ev	-2.554
PM7_COSMO_Area_square_ang	542.84
PM7_COSMO_Volue_cubic_ang	725.45
PM7_Electron_Affinity_ev	2.554
PM7_Ionization_Energy_ev	11.381
PM7_Energy_Gap_ev	8.827
PM7_Global_Hardness_ev	4.4135
PM7_Global_Softness_ev	0.22657754616517503
PM7_Chemical_Potential_ev	-6.9675
PM7_Electronigativity_ev	6.9675
PM7_Back_Donation_Energy_ev	-1.103375
PM7_Electrophilicity_ev	5.499723150560779
OPENEYE_Name	[(1~{S})-2-[[2-[[2-[[(1~{S})-1-benzyl-2-[methyl-[(1~{S})-3-methyl-1-(methylcarbamoyl)butyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]ammonium
SMILES	c1ccc(cc1)CC(C(=O)N(C)C(C(=O)NC)CC(C)C)NC(=O)CNC(=O)CNC(=O)C(Cc2ccc(cc2)O)[NH3+]
Canonical_SMILES	CNC(=O)[C@@H](N(C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(cc1)O)[NH3+])C)CC(C)C
InChI	1/C30H42N6O6/c1-19(2)14-25(29(41)32-3)36(4)30(42)24(16-20-8-6-5-7-9-20)35-27(39)18-33-26(38)17-34-28(40)23(31)15-21-10-12-22(37)13-11-21/h5-13,19,23-25,37H,14-18,31H2,1-4H3,(H,32,41)(H,33,38)(H,34,40)(H,35,39)/p+1/fC30H43N6O6/h31-35H/q+1
InChI_3D	1S/C30H42N6O6/c1-19(2)14-25(29(41)32-3)36(4)30(42)24(16-20-8-6-5-7-9-20)35-27(39)18-33-26(38)17-34-28(40)23(31)15-21-10-12-22(37)13-11-21/h5-13,19,23-25,37H,14-18,31H2,1-4H3,(H,32,41)(H,33,38)(H,34,40)(H,35,39)/p+1/t23-,24-,25-/m0/s1
AuxInfo	1/1/N:18,19,20,21,1,2,3,4,5,6,7,8,9,26,23,22,24,25,30,10,11,12,28,29,27,13,14,16,15,17,31,32,33,34,35,36,42,37,38,40,39,41/E:(1,2)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;;;;;s10;s11;s13;s14;;s15s26;s16s23;s17s22;s18s19s26;s28;s15s20;s13s25;s16s24;s14s29;s17s21s27;d13;d14;d15;d16;d17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s31;s32;s33;s34;s35;s42;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-6.6325,9.106,0;-8.3675,9.106,0;-6.6325,10.1112,0;-8.3675,10.1112,0;0,2.0104,0;-7.5,8.6085,0;-7.5,10.6189,0;-4,5.7425,0;-1.5,4.8764,0;-.134,6.5104,0;-6.5,6.6085,0;0,5.0104,0;2.866,7.5104,0;3.866,6.5104,0;-1.634,7.3764,0;1.7321,5.0104,0;0,3.0104,0;-7.5,7.6085,0;-5,5.7425,0;-2.5,4.8764,0;1.866,6.5104,0;.866,6.5104,0;-7.5,6.6085,0;0,4.0104,0;2.866,6.5104,0;-7.5,5.6085,0;-.634,7.3764,0;-3.5,4.8764,0;-6,5.7425,0;-1,4.0104,0;.866,5.5104,0;-3.5,6.6085,0;-1,5.7425,0;-.634,5.6444,0;-6,7.4745,0;-.866,5.5104,0;-7.5,11.6189,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.1999,8.8553,0;-8.8001,8.8553,0;-6.1988,10.3599,0;-8.8012,10.3599,0;2.366,7.5104,0;3.366,7.5104,0;2.866,8.0104,0;3.866,7.0104,0;3.866,6.0104,0;4.366,6.5104,0;-1.634,7.8764,0;-1.634,6.8764,0;-2.134,7.3764,0;1.4821,4.5774,0;1.9821,5.4434,0;2.1651,4.7604,0;-.5,3.0104,0;.5,3.0104,0;-8,7.6085,0;-7,7.6085,0;-5,6.2425,0;-5,5.2425,0;-2.5,5.3764,0;-2.5,4.3764,0;1.866,7.0104,0;1.866,6.0104,0;.866,7.0104,0;-8,6.6085,0;.5,4.0104,0;2.866,6.0104,0;-8,5.6085,0;-7,5.6085,0;-.384,7.8094,0;-3.75,4.4434,0;-6.25,5.3094,0;-1.25,3.5774,0;-7.067,11.8689,0;-7.5,5.1085,0;
Duplicates	CHEMBL106872_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106872_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106872_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106872_p7.sdf