CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186855_p7 (2528728)

Formula C₂₂H₃₄N₅O₄

MW 432.54

InChIKey QMXZNOBQSXIKAD-VHMHKGERNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 66

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.01

logP 0.3814

PSA 149.24

MR 121.286

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.62253

PM7_Total_Energy_ev -5268.88777

PM7_Electronic_Energy_ev -50199.12812

PM7_Dipole_Debye 24.03931

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.074

PM7_LUMO_Energy_ev -3.707

PM7_COSMO_Area_square_ang 428.63

PM7_COSMO_Volue_cubic_ang 558.98

PM7_Electron_Affinity_ev 3.707

PM7_Ionization_Energy_ev 11.074

PM7_Energy_Gap_ev 7.367

PM7_Global_Hardness_ev 3.6835

PM7_Global_Softness_ev 0.27148092846477534

PM7_Chemical_Potential_ev -7.3905

PM7_Electronigativity_ev 7.3905

PM7_Back_Donation_Energy_ev -0.920875

PM7_Electrophilicity_ev 7.414074962671372

OPENEYE_Name [(1~{S})-2-[[(1~{S})-1-[(2~{S})-2-[[(1~{S})-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]amino]-1-methyl-2-oxo-ethyl]ammonium

SMILES c1ccc(cc1)CC(C(=O)N)NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)C(C)[NH3+]

Canonical_SMILES NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)[C@@H]([NH3+])C

InChI 1/C22H33N5O4/c1-13(2)18(26-20(29)14(3)23)22(31)27-11-7-10-17(27)21(30)25-16(19(24)28)12-15-8-5-4-6-9-15/h4-6,8-9,13-14,16-18H,7,10-12,23H2,1-3H3,(H2,24,28)(H,25,30)(H,26,29)/p+1/fC22H34N5O4/h23,25-26H,24H2/q+1

InChI_3D 1S/C22H33N5O4/c1-13(2)18(26-20(29)14(3)23)22(31)27-11-7-10-17(27)21(30)25-16(19(24)28)12-15-8-5-4-6-9-15/h4-6,8-9,13-14,16-18H,7,10-12,23H2,1-3H3,(H2,24,28)(H,25,30)(H,26,29)/p+1/t14-,16-,17-,18-/m0/s1

AuxInfo 1/1/N:16,17,15,1,2,3,11,4,5,12,13,18,22,21,6,20,14,19,9,10,7,8,25,24,26,27,23,30,31,28,29/E:(1,2)(5,6)(8,9)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s11;s11;s7s12;;;;s6;s8;s9s18;s10s15;s16s17s19;s8s13s14;s9;s21;s7s20;s10s19;d7;d8;d9;d10;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s20;s21;s22;s24;s24;s25;s25;s26;s27;s25;/rC:8.2945,-1.2223,0;7.4861,-1.811,0;8.1946,-.2272,0;6.5685,-1.4006,0;7.277,.1832,0;6.4593,-.4014,0;2.9108,.2372,0;.4981,3.2926,0;5.042,1.3281,0;-.3713,5.5233,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.9942,5.8914,0;-1.7341,3.4232,0;-2.1022,4.7886,0;5.5465,.007,0;-.3687,3.7913,0;4.6336,.4153,0;.1274,6.3901,0;-1.2355,4.2899,0;.5008,1.5426,0;4.4556,2.1382,0;-.7394,6.8888,0;3.7208,.8236,0;.13,4.6581,0;3.0136,-.7575,0;1.3634,3.7939,0;6.0367,1.4309,0;-1.3713,5.5218,0;8.7509,-1.4264,0;7.5382,-2.3083,0;8.6,.0654,0;6.1644,-1.6949,0;7.227,.6807,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;.7448,5.458,0;1.4275,5.6421,0;1.2435,6.3248,0;-1.3007,3.1738,0;-2.1675,3.6725,0;-1.9835,2.9898,0;-2.3516,4.3552,0;-1.8529,5.222,0;-2.5356,5.038,0;5.3423,-.4495,0;5.7506,.4634,0;-.618,3.3579,0;4.4295,-.0411,0;.3767,6.8235,0;-.9861,4.7233,0;4.6597,2.5946,0;3.9582,2.0868,0;-.4901,7.3222,0;-.9888,6.4554,0;3.6694,1.321,0;.63,4.6588,0;-1.1728,7.1381,0;

Duplicates CHEMBL5186855_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186855_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186855_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186855_p7.sdf

Formula	C₂₂H₃₄N₅O₄
MW	432.54
InChIKey	QMXZNOBQSXIKAD-VHMHKGERNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	66
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.01
logP	0.3814
PSA	149.24
MR	121.286
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.62253
PM7_Total_Energy_ev	-5268.88777
PM7_Electronic_Energy_ev	-50199.12812
PM7_Dipole_Debye	24.03931
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.074
PM7_LUMO_Energy_ev	-3.707
PM7_COSMO_Area_square_ang	428.63
PM7_COSMO_Volue_cubic_ang	558.98
PM7_Electron_Affinity_ev	3.707
PM7_Ionization_Energy_ev	11.074
PM7_Energy_Gap_ev	7.367
PM7_Global_Hardness_ev	3.6835
PM7_Global_Softness_ev	0.27148092846477534
PM7_Chemical_Potential_ev	-7.3905
PM7_Electronigativity_ev	7.3905
PM7_Back_Donation_Energy_ev	-0.920875
PM7_Electrophilicity_ev	7.414074962671372
OPENEYE_Name	[(1~{S})-2-[[(1~{S})-1-[(2~{S})-2-[[(1~{S})-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]amino]-1-methyl-2-oxo-ethyl]ammonium
SMILES	c1ccc(cc1)CC(C(=O)N)NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)C(C)[NH3+]
Canonical_SMILES	NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)[C@@H]([NH3+])C
InChI	1/C22H33N5O4/c1-13(2)18(26-20(29)14(3)23)22(31)27-11-7-10-17(27)21(30)25-16(19(24)28)12-15-8-5-4-6-9-15/h4-6,8-9,13-14,16-18H,7,10-12,23H2,1-3H3,(H2,24,28)(H,25,30)(H,26,29)/p+1/fC22H34N5O4/h23,25-26H,24H2/q+1
InChI_3D	1S/C22H33N5O4/c1-13(2)18(26-20(29)14(3)23)22(31)27-11-7-10-17(27)21(30)25-16(19(24)28)12-15-8-5-4-6-9-15/h4-6,8-9,13-14,16-18H,7,10-12,23H2,1-3H3,(H2,24,28)(H,25,30)(H,26,29)/p+1/t14-,16-,17-,18-/m0/s1
AuxInfo	1/1/N:16,17,15,1,2,3,11,4,5,12,13,18,22,21,6,20,14,19,9,10,7,8,25,24,26,27,23,30,31,28,29/E:(1,2)(5,6)(8,9)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s11;s11;s7s12;;;;s6;s8;s9s18;s10s15;s16s17s19;s8s13s14;s9;s21;s7s20;s10s19;d7;d8;d9;d10;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s20;s21;s22;s24;s24;s25;s25;s26;s27;s25;/rC:8.2945,-1.2223,0;7.4861,-1.811,0;8.1946,-.2272,0;6.5685,-1.4006,0;7.277,.1832,0;6.4593,-.4014,0;2.9108,.2372,0;.4981,3.2926,0;5.042,1.3281,0;-.3713,5.5233,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.9942,5.8914,0;-1.7341,3.4232,0;-2.1022,4.7886,0;5.5465,.007,0;-.3687,3.7913,0;4.6336,.4153,0;.1274,6.3901,0;-1.2355,4.2899,0;.5008,1.5426,0;4.4556,2.1382,0;-.7394,6.8888,0;3.7208,.8236,0;.13,4.6581,0;3.0136,-.7575,0;1.3634,3.7939,0;6.0367,1.4309,0;-1.3713,5.5218,0;8.7509,-1.4264,0;7.5382,-2.3083,0;8.6,.0654,0;6.1644,-1.6949,0;7.227,.6807,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;.7448,5.458,0;1.4275,5.6421,0;1.2435,6.3248,0;-1.3007,3.1738,0;-2.1675,3.6725,0;-1.9835,2.9898,0;-2.3516,4.3552,0;-1.8529,5.222,0;-2.5356,5.038,0;5.3423,-.4495,0;5.7506,.4634,0;-.618,3.3579,0;4.4295,-.0411,0;.3767,6.8235,0;-.9861,4.7233,0;4.6597,2.5946,0;3.9582,2.0868,0;-.4901,7.3222,0;-.9888,6.4554,0;3.6694,1.321,0;.63,4.6588,0;-1.1728,7.1381,0;
Duplicates	CHEMBL5186855_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186855_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186855_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186855_p7.sdf