CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186855_p0 (2528727)

Formula C₂₂H₃₃N₅O₄

MW 431.53

InChIKey QMXZNOBQSXIKAD-PMWDVLQYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 65

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.01

logP 1.7985

PSA 147.62

MR 120.028

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.49709

PM7_Total_Energy_ev -5261.97678

PM7_Electronic_Energy_ev -50693.55352

PM7_Dipole_Debye 4.03368

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.649

PM7_LUMO_Energy_ev 0.103

PM7_COSMO_Area_square_ang 411.73

PM7_COSMO_Volue_cubic_ang 546.79

PM7_Electron_Affinity_ev -0.103

PM7_Ionization_Energy_ev 9.649

PM7_Energy_Gap_ev 9.752

PM7_Global_Hardness_ev 4.876

PM7_Global_Softness_ev 0.20508613617719443

PM7_Chemical_Potential_ev -4.773

PM7_Electronigativity_ev 4.773

PM7_Back_Donation_Energy_ev -1.219

PM7_Electrophilicity_ev 2.336087879409352

OPENEYE_Name (2~{S})-~{N}-[(1~{S})-2-amino-1-benzyl-2-oxo-ethyl]-1-[(2~{S})-2-[[(2~{S})-2-aminopropanoyl]amino]-3-methyl-butanoyl]pyrrolidine-2-carboxamide

SMILES c1ccc(cc1)CC(C(=O)N)NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)C(C)N

Canonical_SMILES NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)[C@@H](N)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)/f/h25-26H,24H2

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)/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:64cCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;.4993,2.5426,0;5.042,1.3281,0;-.3702,4.7733,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.9953,5.1414,0;-1.733,2.6732,0;-2.1011,4.0386,0;5.5465,.007,0;-.3675,3.0413,0;4.6336,.4153,0;.1285,5.6401,0;-1.2343,3.54,0;.5008,1.5426,0;4.4556,2.1382,0;-.7383,6.1388,0;3.7208,.8236,0;.1312,3.9081,0;3.0136,-.7575,0;1.3645,3.0439,0;6.0367,1.4309,0;-1.3702,4.7718,0;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;.746,4.708,0;1.2446,5.5748,0;1.4287,4.8921,0;-1.2996,2.4238,0;-2.1664,2.9225,0;-1.9823,2.2398,0;-2.3504,3.6052,0;-1.8518,4.472,0;-2.5345,4.288,0;5.3423,-.4495,0;5.7506,.4634,0;-.6169,2.6079,0;4.4295,-.0411,0;.3778,6.0735,0;-.985,3.9733,0;4.6597,2.5946,0;3.9582,2.0868,0;-.739,6.6388,0;-1.1709,5.8881,0;3.6694,1.321,0;.6312,3.9088,0;

Duplicates CHEMBL5186855_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186855_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186855_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186855_p0.sdf

Formula	C₂₂H₃₃N₅O₄
MW	431.53
InChIKey	QMXZNOBQSXIKAD-PMWDVLQYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	65
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.01
logP	1.7985
PSA	147.62
MR	120.028
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.49709
PM7_Total_Energy_ev	-5261.97678
PM7_Electronic_Energy_ev	-50693.55352
PM7_Dipole_Debye	4.03368
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.649
PM7_LUMO_Energy_ev	0.103
PM7_COSMO_Area_square_ang	411.73
PM7_COSMO_Volue_cubic_ang	546.79
PM7_Electron_Affinity_ev	-0.103
PM7_Ionization_Energy_ev	9.649
PM7_Energy_Gap_ev	9.752
PM7_Global_Hardness_ev	4.876
PM7_Global_Softness_ev	0.20508613617719443
PM7_Chemical_Potential_ev	-4.773
PM7_Electronigativity_ev	4.773
PM7_Back_Donation_Energy_ev	-1.219
PM7_Electrophilicity_ev	2.336087879409352
OPENEYE_Name	(2~{S})-~{N}-[(1~{S})-2-amino-1-benzyl-2-oxo-ethyl]-1-[(2~{S})-2-[[(2~{S})-2-aminopropanoyl]amino]-3-methyl-butanoyl]pyrrolidine-2-carboxamide
SMILES	c1ccc(cc1)CC(C(=O)N)NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)C(C)N
Canonical_SMILES	NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)[C@@H](N)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)/f/h25-26H,24H2
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)/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:64cCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;.4993,2.5426,0;5.042,1.3281,0;-.3702,4.7733,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.9953,5.1414,0;-1.733,2.6732,0;-2.1011,4.0386,0;5.5465,.007,0;-.3675,3.0413,0;4.6336,.4153,0;.1285,5.6401,0;-1.2343,3.54,0;.5008,1.5426,0;4.4556,2.1382,0;-.7383,6.1388,0;3.7208,.8236,0;.1312,3.9081,0;3.0136,-.7575,0;1.3645,3.0439,0;6.0367,1.4309,0;-1.3702,4.7718,0;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;.746,4.708,0;1.2446,5.5748,0;1.4287,4.8921,0;-1.2996,2.4238,0;-2.1664,2.9225,0;-1.9823,2.2398,0;-2.3504,3.6052,0;-1.8518,4.472,0;-2.5345,4.288,0;5.3423,-.4495,0;5.7506,.4634,0;-.6169,2.6079,0;4.4295,-.0411,0;.3778,6.0735,0;-.985,3.9733,0;4.6597,2.5946,0;3.9582,2.0868,0;-.739,6.6388,0;-1.1709,5.8881,0;3.6694,1.321,0;.6312,3.9088,0;
Duplicates	CHEMBL5186855_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186855_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186855_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186855_p0.sdf