CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196824_p7 (2539661)

Formula C₂₁H₂₇N₄O₄

MW 399.47

InChIKey LOMBFONOWDRHJW-SVCFOGRVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 8

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.15

logP 0.7448

PSA 149.16

MR 109.25

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.13009

PM7_Total_Energy_ev -4864.61477

PM7_Electronic_Energy_ev -42964.72121

PM7_Dipole_Debye 17.69198

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.495

PM7_LUMO_Energy_ev -3.715

PM7_COSMO_Area_square_ang 386.44

PM7_COSMO_Volue_cubic_ang 509.65

PM7_Electron_Affinity_ev 3.715

PM7_Ionization_Energy_ev 11.495

PM7_Energy_Gap_ev 7.78

PM7_Global_Hardness_ev 3.89

PM7_Global_Softness_ev 0.2570694087403599

PM7_Chemical_Potential_ev -7.605

PM7_Electronigativity_ev 7.605

PM7_Back_Donation_Energy_ev -0.9725

PM7_Electrophilicity_ev 7.433936375321337

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

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

Canonical_SMILES Oc1ccc(cc1)C[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)C)[NH3+]

InChI 1/C21H26N4O4/c1-13(24-21(29)17(22)11-15-7-9-16(26)10-8-15)20(28)25-18(19(23)27)12-14-5-3-2-4-6-14/h2-10,13,17-18,26H,11-12,22H2,1H3,(H2,23,27)(H,24,29)(H,25,28)/p+1/fC21H27N4O4/h22,24-25H,23H2/q+1

InChI_3D 1S/C21H26N4O4/c1-13(24-21(29)17(22)11-15-7-9-16(26)10-8-15)20(28)25-18(19(23)27)12-14-5-3-2-4-6-14/h2-10,13,17-18,26H,11-12,22H2,1H3,(H2,23,27)(H,24,29)(H,25,28)/p+1/t13-,17+,18+/m1/s1

AuxInfo 1/1/N:16,1,2,3,4,5,6,7,8,9,18,17,20,10,11,12,21,19,13,14,15,23,22,25,24,29,26,27,28/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCNN+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;s10;s11;s13s17;s14s16;s15s18;s13;s21;s14s19;s15s20;d13;d14;d15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s22;s23;s23;s24;s25;s29;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.8276,7.107,0;6.3302,6.2395,0;5.3302,7.9776,0;6.8328,7.1101,0;0,2.0104,0;5.3301,6.2425,0;6.3353,7.9835,0;-1,4.0104,0;.866,5.5104,0;3.4641,5.0104,0;2.232,5.8764,0;0,3.0104,0;4.8301,5.3764,0;0,4.0104,0;1.7321,5.0104,0;4.3301,4.5104,0;-1.5,4.8764,0;3.8301,3.6444,0;0,5.0104,0;2.5981,4.5104,0;-1.5,3.1444,0;.866,6.5104,0;3.4641,6.0104,0;6.8353,8.8495,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.3276,7.1063,0;6.5795,5.8062,0;5.0789,8.4099,0;7.3328,7.1086,0;2.6651,5.6264,0;1.799,6.1264,0;2.482,6.3094,0;.5,3.0104,0;-.5,3.0104,0;5.2631,5.1264,0;4.3971,5.6264,0;.5,4.0104,0;1.4821,4.5774,0;4.7631,4.2604,0;-1.25,5.3094,0;-2,4.8764,0;4.2631,3.3944,0;3.3971,3.8944,0;-.433,5.2604,0;2.5981,4.0104,0;6.5853,9.2825,0;3.5801,3.2114,0;

Duplicates CHEMBL5196824_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196824_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196824_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196824_p7.sdf

Formula	C₂₁H₂₇N₄O₄
MW	399.47
InChIKey	LOMBFONOWDRHJW-SVCFOGRVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	8
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.15
logP	0.7448
PSA	149.16
MR	109.25
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.13009
PM7_Total_Energy_ev	-4864.61477
PM7_Electronic_Energy_ev	-42964.72121
PM7_Dipole_Debye	17.69198
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.495
PM7_LUMO_Energy_ev	-3.715
PM7_COSMO_Area_square_ang	386.44
PM7_COSMO_Volue_cubic_ang	509.65
PM7_Electron_Affinity_ev	3.715
PM7_Ionization_Energy_ev	11.495
PM7_Energy_Gap_ev	7.78
PM7_Global_Hardness_ev	3.89
PM7_Global_Softness_ev	0.2570694087403599
PM7_Chemical_Potential_ev	-7.605
PM7_Electronigativity_ev	7.605
PM7_Back_Donation_Energy_ev	-0.9725
PM7_Electrophilicity_ev	7.433936375321337
OPENEYE_Name	[(1~{S})-2-[[(1~{R})-2-[[(1~{S})-2-amino-1-benzyl-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]ammonium
SMILES	c1ccc(cc1)CC(C(=O)N)NC(=O)C(C)NC(=O)C(Cc2ccc(cc2)O)[NH3+]
Canonical_SMILES	Oc1ccc(cc1)C[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)C)[NH3+]
InChI	1/C21H26N4O4/c1-13(24-21(29)17(22)11-15-7-9-16(26)10-8-15)20(28)25-18(19(23)27)12-14-5-3-2-4-6-14/h2-10,13,17-18,26H,11-12,22H2,1H3,(H2,23,27)(H,24,29)(H,25,28)/p+1/fC21H27N4O4/h22,24-25H,23H2/q+1
InChI_3D	1S/C21H26N4O4/c1-13(24-21(29)17(22)11-15-7-9-16(26)10-8-15)20(28)25-18(19(23)27)12-14-5-3-2-4-6-14/h2-10,13,17-18,26H,11-12,22H2,1H3,(H2,23,27)(H,24,29)(H,25,28)/p+1/t13-,17+,18+/m1/s1
AuxInfo	1/1/N:16,1,2,3,4,5,6,7,8,9,18,17,20,10,11,12,21,19,13,14,15,23,22,25,24,29,26,27,28/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCNN+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;s10;s11;s13s17;s14s16;s15s18;s13;s21;s14s19;s15s20;d13;d14;d15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s22;s23;s23;s24;s25;s29;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.8276,7.107,0;6.3302,6.2395,0;5.3302,7.9776,0;6.8328,7.1101,0;0,2.0104,0;5.3301,6.2425,0;6.3353,7.9835,0;-1,4.0104,0;.866,5.5104,0;3.4641,5.0104,0;2.232,5.8764,0;0,3.0104,0;4.8301,5.3764,0;0,4.0104,0;1.7321,5.0104,0;4.3301,4.5104,0;-1.5,4.8764,0;3.8301,3.6444,0;0,5.0104,0;2.5981,4.5104,0;-1.5,3.1444,0;.866,6.5104,0;3.4641,6.0104,0;6.8353,8.8495,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.3276,7.1063,0;6.5795,5.8062,0;5.0789,8.4099,0;7.3328,7.1086,0;2.6651,5.6264,0;1.799,6.1264,0;2.482,6.3094,0;.5,3.0104,0;-.5,3.0104,0;5.2631,5.1264,0;4.3971,5.6264,0;.5,4.0104,0;1.4821,4.5774,0;4.7631,4.2604,0;-1.25,5.3094,0;-2,4.8764,0;4.2631,3.3944,0;3.3971,3.8944,0;-.433,5.2604,0;2.5981,4.0104,0;6.5853,9.2825,0;3.5801,3.2114,0;
Duplicates	CHEMBL5196824_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196824_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196824_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196824_p7.sdf