CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100826_p0 (871)

Formula C₂₅H₂₉N₃O₆

MW 467.52

InChIKey YSRVQAHAXCLQNP-MTTPVDACNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -3.21

logP 2.6249

PSA 127.25

MR 132.221

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -211.28712

PM7_Total_Energy_ev -5793.33575

PM7_Electronic_Energy_ev -53005.79015

PM7_Dipole_Debye 6.32504

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.516

PM7_LUMO_Energy_ev -0.395

PM7_COSMO_Area_square_ang 469.05

PM7_COSMO_Volue_cubic_ang 577.95

PM7_Electron_Affinity_ev 0.395

PM7_Ionization_Energy_ev 9.516

PM7_Energy_Gap_ev 9.121

PM7_Global_Hardness_ev 4.5605

PM7_Global_Softness_ev 0.2192742023900888

PM7_Chemical_Potential_ev -4.9555

PM7_Electronigativity_ev 4.9555

PM7_Back_Donation_Energy_ev -1.140125

PM7_Electrophilicity_ev 2.692356128713957

OPENEYE_Name (4~{S})-1-benzyl-3-[(2~{S})-2-[[(1~{S})-1-carboxy-3-phenyl-propyl]amino]butanoyl]-2-oxo-imidazolidine-4-carboxylic acid

SMILES c1ccc(cc1)CCC(C(=O)O)NC(C(=O)N2C(=O)N(CC2C(=O)O)Cc3ccccc3)CC

Canonical_SMILES CC[C@@H](C(=O)N1[C@@H](CN(C1=O)Cc1ccccc1)C(=O)O)N[C@H](C(=O)O)CCc1ccccc1

InChI 1/C25H29N3O6/c1-2-19(26-20(23(30)31)14-13-17-9-5-3-6-10-17)22(29)28-21(24(32)33)16-27(25(28)34)15-18-11-7-4-8-12-18/h3-12,19-21,26H,2,13-16H2,1H3,(H,30,31)(H,32,33)/f/h30,32H

InChI_3D 1S/C25H29N3O6/c1-2-19(26-20(23(30)31)14-13-17-9-5-3-6-10-17)22(29)28-21(24(32)33)16-27(25(28)34)15-18-11-7-4-8-12-18/h3-12,19-21,26H,2,13-16H2,1H3,(H,30,31)(H,32,33)/t19-,20-,21-/m0/s1

AuxInfo 1/1/N:19,22,1,2,3,4,5,6,7,8,9,10,20,23,21,17,11,12,24,25,18,15,16,14,13,28,27,26,31,32,34,30,33,29/E:(5,6)(7,8)(9,10)(11,12)(30,31)(32,33)/F:19,22,1,2,3,4,5,6,7,8,9,10,20,23,21,17,11,12,24,25,18,15,16,14,13,28,27,26,31,34,32,33,30,29/E:(5,6)(7,8)(9,10)(11,12)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s14s17;;s11;s12;s19;s20;s15s22;s16s23;s13s15s18;s13s17s21;s24s25;d13;d14;d15;d16;s14;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s28;s33;s34;/rC:2.8558,8.6906,0;3.3549,-3.2472,0;1.9891,8.1918,0;3.7241,8.1944,0;2.3606,-3.3535,0;3.7654,-2.3353,0;1.9906,7.1866,0;3.7256,7.1892,0;1.7707,-2.5396,0;3.1755,-1.5214,0;2.8589,6.6802,0;2.1751,-1.6194,0;1.3131,.9519,0;-1.9057,.2411,0;.498,3.2926,0;3.8646,2.9317,0;;-.3065,.9519,0;.3606,5.5244,0;2.8616,4.9302,0;1.5883,-.8097,0;.862,4.6592,0;2.8631,3.9302,0;1.3633,3.7939,0;2.8646,2.9302,0;.5007,1.5426,0;1.0014,0,0;1.8646,2.9287,0;2.2646,1.2597,0;-2.7143,.8294,0;-.3688,3.7913,0;4.3633,3.7985,0;-2.0108,-.7533,0;4.3659,2.0665,0;2.855,9.1906,0;3.6484,-3.652,0;1.556,8.4417,0;4.1563,8.4457,0;2.1573,-3.8103,0;4.2628,-2.2843,0;1.5572,6.9372,0;4.1597,6.9412,0;1.2735,-2.5927,0;3.3807,-1.0654,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3846,0;-.072,5.2738,0;.7933,5.7751,0;.11,5.9571,0;2.3616,4.9294,0;3.3616,4.931,0;1.1834,-1.1031,0;1.9931,-.5163,0;1.2946,4.9098,0;.4293,4.4085,0;2.3631,3.9294,0;3.3631,3.931,0;1.7959,4.0446,0;2.8654,2.4302,0;1.6153,2.4953,0;-2.4677,-.9564,0;4.8659,2.0672,0;

Duplicates CHEMBL100826_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100826_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100826_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100826_p0.sdf

Formula	C₂₅H₂₉N₃O₆
MW	467.52
InChIKey	YSRVQAHAXCLQNP-MTTPVDACNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-3.21
logP	2.6249
PSA	127.25
MR	132.221
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-211.28712
PM7_Total_Energy_ev	-5793.33575
PM7_Electronic_Energy_ev	-53005.79015
PM7_Dipole_Debye	6.32504
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.516
PM7_LUMO_Energy_ev	-0.395
PM7_COSMO_Area_square_ang	469.05
PM7_COSMO_Volue_cubic_ang	577.95
PM7_Electron_Affinity_ev	0.395
PM7_Ionization_Energy_ev	9.516
PM7_Energy_Gap_ev	9.121
PM7_Global_Hardness_ev	4.5605
PM7_Global_Softness_ev	0.2192742023900888
PM7_Chemical_Potential_ev	-4.9555
PM7_Electronigativity_ev	4.9555
PM7_Back_Donation_Energy_ev	-1.140125
PM7_Electrophilicity_ev	2.692356128713957
OPENEYE_Name	(4~{S})-1-benzyl-3-[(2~{S})-2-[[(1~{S})-1-carboxy-3-phenyl-propyl]amino]butanoyl]-2-oxo-imidazolidine-4-carboxylic acid
SMILES	c1ccc(cc1)CCC(C(=O)O)NC(C(=O)N2C(=O)N(CC2C(=O)O)Cc3ccccc3)CC
Canonical_SMILES	CC[C@@H](C(=O)N1[C@@H](CN(C1=O)Cc1ccccc1)C(=O)O)N[C@H](C(=O)O)CCc1ccccc1
InChI	1/C25H29N3O6/c1-2-19(26-20(23(30)31)14-13-17-9-5-3-6-10-17)22(29)28-21(24(32)33)16-27(25(28)34)15-18-11-7-4-8-12-18/h3-12,19-21,26H,2,13-16H2,1H3,(H,30,31)(H,32,33)/f/h30,32H
InChI_3D	1S/C25H29N3O6/c1-2-19(26-20(23(30)31)14-13-17-9-5-3-6-10-17)22(29)28-21(24(32)33)16-27(25(28)34)15-18-11-7-4-8-12-18/h3-12,19-21,26H,2,13-16H2,1H3,(H,30,31)(H,32,33)/t19-,20-,21-/m0/s1
AuxInfo	1/1/N:19,22,1,2,3,4,5,6,7,8,9,10,20,23,21,17,11,12,24,25,18,15,16,14,13,28,27,26,31,32,34,30,33,29/E:(5,6)(7,8)(9,10)(11,12)(30,31)(32,33)/F:19,22,1,2,3,4,5,6,7,8,9,10,20,23,21,17,11,12,24,25,18,15,16,14,13,28,27,26,31,34,32,33,30,29/E:(5,6)(7,8)(9,10)(11,12)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s14s17;;s11;s12;s19;s20;s15s22;s16s23;s13s15s18;s13s17s21;s24s25;d13;d14;d15;d16;s14;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s28;s33;s34;/rC:2.8558,8.6906,0;3.3549,-3.2472,0;1.9891,8.1918,0;3.7241,8.1944,0;2.3606,-3.3535,0;3.7654,-2.3353,0;1.9906,7.1866,0;3.7256,7.1892,0;1.7707,-2.5396,0;3.1755,-1.5214,0;2.8589,6.6802,0;2.1751,-1.6194,0;1.3131,.9519,0;-1.9057,.2411,0;.498,3.2926,0;3.8646,2.9317,0;;-.3065,.9519,0;.3606,5.5244,0;2.8616,4.9302,0;1.5883,-.8097,0;.862,4.6592,0;2.8631,3.9302,0;1.3633,3.7939,0;2.8646,2.9302,0;.5007,1.5426,0;1.0014,0,0;1.8646,2.9287,0;2.2646,1.2597,0;-2.7143,.8294,0;-.3688,3.7913,0;4.3633,3.7985,0;-2.0108,-.7533,0;4.3659,2.0665,0;2.855,9.1906,0;3.6484,-3.652,0;1.556,8.4417,0;4.1563,8.4457,0;2.1573,-3.8103,0;4.2628,-2.2843,0;1.5572,6.9372,0;4.1597,6.9412,0;1.2735,-2.5927,0;3.3807,-1.0654,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3846,0;-.072,5.2738,0;.7933,5.7751,0;.11,5.9571,0;2.3616,4.9294,0;3.3616,4.931,0;1.1834,-1.1031,0;1.9931,-.5163,0;1.2946,4.9098,0;.4293,4.4085,0;2.3631,3.9294,0;3.3631,3.931,0;1.7959,4.0446,0;2.8654,2.4302,0;1.6153,2.4953,0;-2.4677,-.9564,0;4.8659,2.0672,0;
Duplicates	CHEMBL100826_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100826_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100826_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100826_p0.sdf