CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177741_p0 (94001)

Formula C₂₈H₃₅N₅O₅

MW 521.62

InChIKey LSQXZIUREIDSHZ-GEIDHLOONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 13

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -0.03

logP 2.1241

PSA 159.06

MR 148.434

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.7754

PM7_Total_Energy_ev -6320.55333

PM7_Electronic_Energy_ev -66720.87884

PM7_Dipole_Debye 8.03307

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.249

PM7_LUMO_Energy_ev -0.139

PM7_COSMO_Area_square_ang 461.82

PM7_COSMO_Volue_cubic_ang 639.79

PM7_Electron_Affinity_ev 0.139

PM7_Ionization_Energy_ev 9.249

PM7_Energy_Gap_ev 9.11

PM7_Global_Hardness_ev 4.555

PM7_Global_Softness_ev 0.21953896816684962

PM7_Chemical_Potential_ev -4.694

PM7_Electronigativity_ev 4.694

PM7_Back_Donation_Energy_ev -1.13875

PM7_Electrophilicity_ev 2.4186208562019758

OPENEYE_Name (2~{S})-1-[(2~{S})-2-amino-3-(4-hydroxyphenyl)propanoyl]-~{N}-[(1~{S})-1-benzyl-2-[(2~{S})-2-carbamoylpyrrolidin-1-yl]-2-oxo-ethyl]pyrrolidine-2-carboxamide

SMILES c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)N)NC(=O)C3CCCN3C(=O)C(Cc4ccc(cc4)O)N

Canonical_SMILES Oc1ccc(cc1)C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N)Cc1ccccc1)N

InChI 1/C28H35N5O5/c29-21(16-19-10-12-20(34)13-11-19)27(37)33-15-5-9-24(33)26(36)31-22(17-18-6-2-1-3-7-18)28(38)32-14-4-8-23(32)25(30)35/h1-3,6-7,10-13,21-24,34H,4-5,8-9,14-17,29H2,(H2,30,35)(H,31,36)/f/h31H,30H2

InChI_3D 1S/C28H35N5O5/c29-21(16-19-10-12-20(34)13-11-19)27(37)33-15-5-9-24(33)26(36)31-22(17-18-6-2-1-3-7-18)28(38)32-14-4-8-23(32)25(30)35/h1-3,6-7,10-13,21-24,34H,4-5,8-9,14-17,29H2,(H2,30,35)(H,31,36)/t21-,22-,23-,24-/m0/s1

AuxInfo 1/1/N:1,2,3,17,18,4,5,19,20,6,7,8,9,21,22,26,25,10,11,12,27,28,23,24,13,14,15,16,32,31,33,29,30,38,34,35,36,37/E:(2,3)(6,7)(10,11)(12,13)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;;s17;s18;s17;s18;s13s19;s14s20;s10;s11;s15s26;s16s25;s16s21s23;s15s22s24;s13;s27;s14s28;d13;d14;d15;d16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s26;s26;s27;s28;s31;s31;s32;s32;s33;s38;/rC:4.8346,5.0544,0;4.839,4.0544,0;3.9692,5.5556,0;3.9692,3.5505,0;3.0994,5.0517,0;-1.3905,10.7331,0;-2.9721,10.0198,0;-1.8037,11.6494,0;-3.3853,10.9362,0;3.0951,4.0466,0;-1.9767,9.923,0;-2.8032,11.7556,0;2.9108,.2372,0;-.1368,3.9077,0;-.7434,7.1882,0;.4993,2.5426,0;;-2.636,5.4185,0;1.0015,0,0;-1.8239,4.8325,0;-.3065,.9518,0;-2.3277,6.3697,0;1.3133,.9518,0;-1.0141,5.4219,0;2.2298,3.5452,0;-1.5656,9.0114,0;-1.1545,8.0998,0;1.3645,3.0439,0;.5008,1.5426,0;-1.3273,6.3764,0;3.7208,.8236,0;-.2429,8.5109,0;.8632,3.9092,0;3.0136,-.7575,0;-.6355,3.0409,0;.2516,7.0885,0;-.3675,3.0413,0;-3.2143,12.6672,0;5.2672,5.3051,0;5.2728,3.8057,0;3.9692,6.0556,0;3.9715,3.0505,0;2.6668,5.3023,0;-.893,10.6825,0;-3.2634,9.6135,0;-1.5106,12.0545,0;-3.883,10.9846,0;.0518,-.4973,0;-.4893,-.1031,0;-2.885,4.9849,0;-3.0931,5.6211,0;1.4904,-.1047,0;.9488,-.4972,0;-1.4887,4.4614,0;-2.1575,4.4601,0;-.7634,.7487,0;-.5571,1.3845,0;-2.817,6.4723,0;-2.2777,6.8672,0;1.5638,1.3845,0;-.5578,5.6262,0;2.4805,3.1126,0;1.9791,3.9779,0;-2.0214,8.8058,0;-1.1098,9.2169,0;-1.6103,7.8942,0;1.6152,2.6113,0;3.6694,1.321,0;4.1772,.6194,0;.163,8.219,0;-.193,9.0084,0;1.1125,4.3426,0;-2.9224,13.0731,0;

Duplicates ChEBI177741_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177741_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177741_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177741_p0.sdf

Formula	C₂₈H₃₅N₅O₅
MW	521.62
InChIKey	LSQXZIUREIDSHZ-GEIDHLOONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	13
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-0.03
logP	2.1241
PSA	159.06
MR	148.434
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.7754
PM7_Total_Energy_ev	-6320.55333
PM7_Electronic_Energy_ev	-66720.87884
PM7_Dipole_Debye	8.03307
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.249
PM7_LUMO_Energy_ev	-0.139
PM7_COSMO_Area_square_ang	461.82
PM7_COSMO_Volue_cubic_ang	639.79
PM7_Electron_Affinity_ev	0.139
PM7_Ionization_Energy_ev	9.249
PM7_Energy_Gap_ev	9.11
PM7_Global_Hardness_ev	4.555
PM7_Global_Softness_ev	0.21953896816684962
PM7_Chemical_Potential_ev	-4.694
PM7_Electronigativity_ev	4.694
PM7_Back_Donation_Energy_ev	-1.13875
PM7_Electrophilicity_ev	2.4186208562019758
OPENEYE_Name	(2~{S})-1-[(2~{S})-2-amino-3-(4-hydroxyphenyl)propanoyl]-~{N}-[(1~{S})-1-benzyl-2-[(2~{S})-2-carbamoylpyrrolidin-1-yl]-2-oxo-ethyl]pyrrolidine-2-carboxamide
SMILES	c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)N)NC(=O)C3CCCN3C(=O)C(Cc4ccc(cc4)O)N
Canonical_SMILES	Oc1ccc(cc1)C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N)Cc1ccccc1)N
InChI	1/C28H35N5O5/c29-21(16-19-10-12-20(34)13-11-19)27(37)33-15-5-9-24(33)26(36)31-22(17-18-6-2-1-3-7-18)28(38)32-14-4-8-23(32)25(30)35/h1-3,6-7,10-13,21-24,34H,4-5,8-9,14-17,29H2,(H2,30,35)(H,31,36)/f/h31H,30H2
InChI_3D	1S/C28H35N5O5/c29-21(16-19-10-12-20(34)13-11-19)27(37)33-15-5-9-24(33)26(36)31-22(17-18-6-2-1-3-7-18)28(38)32-14-4-8-23(32)25(30)35/h1-3,6-7,10-13,21-24,34H,4-5,8-9,14-17,29H2,(H2,30,35)(H,31,36)/t21-,22-,23-,24-/m0/s1
AuxInfo	1/1/N:1,2,3,17,18,4,5,19,20,6,7,8,9,21,22,26,25,10,11,12,27,28,23,24,13,14,15,16,32,31,33,29,30,38,34,35,36,37/E:(2,3)(6,7)(10,11)(12,13)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;;s17;s18;s17;s18;s13s19;s14s20;s10;s11;s15s26;s16s25;s16s21s23;s15s22s24;s13;s27;s14s28;d13;d14;d15;d16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s26;s26;s27;s28;s31;s31;s32;s32;s33;s38;/rC:4.8346,5.0544,0;4.839,4.0544,0;3.9692,5.5556,0;3.9692,3.5505,0;3.0994,5.0517,0;-1.3905,10.7331,0;-2.9721,10.0198,0;-1.8037,11.6494,0;-3.3853,10.9362,0;3.0951,4.0466,0;-1.9767,9.923,0;-2.8032,11.7556,0;2.9108,.2372,0;-.1368,3.9077,0;-.7434,7.1882,0;.4993,2.5426,0;;-2.636,5.4185,0;1.0015,0,0;-1.8239,4.8325,0;-.3065,.9518,0;-2.3277,6.3697,0;1.3133,.9518,0;-1.0141,5.4219,0;2.2298,3.5452,0;-1.5656,9.0114,0;-1.1545,8.0998,0;1.3645,3.0439,0;.5008,1.5426,0;-1.3273,6.3764,0;3.7208,.8236,0;-.2429,8.5109,0;.8632,3.9092,0;3.0136,-.7575,0;-.6355,3.0409,0;.2516,7.0885,0;-.3675,3.0413,0;-3.2143,12.6672,0;5.2672,5.3051,0;5.2728,3.8057,0;3.9692,6.0556,0;3.9715,3.0505,0;2.6668,5.3023,0;-.893,10.6825,0;-3.2634,9.6135,0;-1.5106,12.0545,0;-3.883,10.9846,0;.0518,-.4973,0;-.4893,-.1031,0;-2.885,4.9849,0;-3.0931,5.6211,0;1.4904,-.1047,0;.9488,-.4972,0;-1.4887,4.4614,0;-2.1575,4.4601,0;-.7634,.7487,0;-.5571,1.3845,0;-2.817,6.4723,0;-2.2777,6.8672,0;1.5638,1.3845,0;-.5578,5.6262,0;2.4805,3.1126,0;1.9791,3.9779,0;-2.0214,8.8058,0;-1.1098,9.2169,0;-1.6103,7.8942,0;1.6152,2.6113,0;3.6694,1.321,0;4.1772,.6194,0;.163,8.219,0;-.193,9.0084,0;1.1125,4.3426,0;-2.9224,13.0731,0;
Duplicates	ChEBI177741_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177741_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177741_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177741_p0.sdf