CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101409_p0 (1487)

Formula C₂₃H₂₅N₃O₆

MW 439.47

InChIKey CKJXIEFPECQCPK-XYULLFFJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 12

Unbranched_Chain 1

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 -4.2

logP 1.8447

PSA 127.25

MR 122.607

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.41896

PM7_Total_Energy_ev -5493.35131

PM7_Electronic_Energy_ev -48603.05881

PM7_Dipole_Debye 5.3806

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.56

PM7_LUMO_Energy_ev -0.358

PM7_COSMO_Area_square_ang 428.51

PM7_COSMO_Volue_cubic_ang 532.99

PM7_Electron_Affinity_ev 0.358

PM7_Ionization_Energy_ev 9.56

PM7_Energy_Gap_ev 9.202

PM7_Global_Hardness_ev 4.601

PM7_Global_Softness_ev 0.21734405564007825

PM7_Chemical_Potential_ev -4.959

PM7_Electronigativity_ev 4.959

PM7_Back_Donation_Energy_ev -1.15025

PM7_Electrophilicity_ev 2.6724278417735277

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

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

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

InChI 1/C23H25N3O6/c1-15(24-18(21(28)29)12-16-8-4-2-5-9-16)20(27)26-19(22(30)31)14-25(23(26)32)13-17-10-6-3-7-11-17/h2-11,15,18-19,24H,12-14H2,1H3,(H,28,29)(H,30,31)/f/h28,30H

InChI_3D 1S/C23H25N3O6/c1-15(24-18(21(28)29)12-16-8-4-2-5-9-16)20(27)26-19(22(30)31)14-25(23(26)32)13-17-10-6-3-7-11-17/h2-11,15,18-19,24H,12-14H2,1H3,(H,28,29)(H,30,31)/t15-,18-,19-/m0/s1

AuxInfo 1/1/N:19,1,2,3,4,5,6,7,8,9,10,20,21,17,22,11,12,23,18,15,16,14,13,26,25,24,29,30,32,28,31,27/E:(4,5)(6,7)(8,9)(10,11)(28,29)(30,31)/F:19,1,2,3,4,5,6,7,8,9,10,20,21,17,22,11,12,23,18,15,16,14,13,26,25,24,29,32,30,31,28,27/E:(4,5)(6,7)(8,9)(10,11)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s14s17;;s11;s12;s15s19;s16s20;s13s15s18;s13s17s21;s22s23;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;s23;s26;s31;s32;/rC:6.5726,1.0467,0;3.3549,-3.2472,0;6.574,2.0467,0;5.7088,.5428,0;2.3606,-3.3535,0;3.7654,-2.3353,0;5.7027,2.548,0;4.8375,1.0441,0;1.7707,-2.5396,0;3.1755,-1.5214,0;4.8301,2.0492,0;2.1751,-1.6194,0;1.3131,.9519,0;-1.9057,.2411,0;.4992,2.5426,0;3.5952,3.9134,0;;-.3065,.9519,0;.8631,3.9092,0;3.9633,2.5479,0;1.5883,-.8097,0;1.3644,3.0439,0;3.0965,3.0466,0;.5007,1.5426,0;1.0014,0,0;2.2297,3.5452,0;2.2646,1.2597,0;-2.0108,-.7533,0;-.3676,3.0413,0;4.5952,3.9149,0;-2.7143,.8294,0;3.0938,4.7786,0;7.006,.7973,0;3.6484,-3.652,0;7.007,2.2967,0;5.7103,.0428,0;2.1573,-3.8103,0;4.2628,-2.2843,0;5.7034,3.048,0;4.4056,.7922,0;1.2735,-2.5927,0;3.3807,-1.0654,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3846,0;1.2957,4.1598,0;.4305,3.6585,0;.6124,4.3418,0;4.2126,2.9813,0;3.7139,2.1145,0;1.1834,-1.1031,0;1.9931,-.5163,0;1.6151,2.6113,0;2.8471,2.6132,0;2.2289,4.0452,0;-3.1712,.6263,0;3.3432,5.212,0;

Duplicates CHEMBL101409_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101409_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101409_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101409_p0.sdf

Formula	C₂₃H₂₅N₃O₆
MW	439.47
InChIKey	CKJXIEFPECQCPK-XYULLFFJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	12
Unbranched_Chain	1
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	-4.2
logP	1.8447
PSA	127.25
MR	122.607
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.41896
PM7_Total_Energy_ev	-5493.35131
PM7_Electronic_Energy_ev	-48603.05881
PM7_Dipole_Debye	5.3806
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.56
PM7_LUMO_Energy_ev	-0.358
PM7_COSMO_Area_square_ang	428.51
PM7_COSMO_Volue_cubic_ang	532.99
PM7_Electron_Affinity_ev	0.358
PM7_Ionization_Energy_ev	9.56
PM7_Energy_Gap_ev	9.202
PM7_Global_Hardness_ev	4.601
PM7_Global_Softness_ev	0.21734405564007825
PM7_Chemical_Potential_ev	-4.959
PM7_Electronigativity_ev	4.959
PM7_Back_Donation_Energy_ev	-1.15025
PM7_Electrophilicity_ev	2.6724278417735277
OPENEYE_Name	(4~{S})-1-benzyl-3-[(2~{S})-2-[[(1~{S})-1-carboxy-2-phenyl-ethyl]amino]propanoyl]-2-oxo-imidazolidine-4-carboxylic acid
SMILES	c1ccc(cc1)CC(C(=O)O)NC(C(=O)N2C(=O)N(CC2C(=O)O)Cc3ccccc3)C
Canonical_SMILES	OC(=O)[C@@H](N[C@H](C(=O)N1[C@@H](CN(C1=O)Cc1ccccc1)C(=O)O)C)Cc1ccccc1
InChI	1/C23H25N3O6/c1-15(24-18(21(28)29)12-16-8-4-2-5-9-16)20(27)26-19(22(30)31)14-25(23(26)32)13-17-10-6-3-7-11-17/h2-11,15,18-19,24H,12-14H2,1H3,(H,28,29)(H,30,31)/f/h28,30H
InChI_3D	1S/C23H25N3O6/c1-15(24-18(21(28)29)12-16-8-4-2-5-9-16)20(27)26-19(22(30)31)14-25(23(26)32)13-17-10-6-3-7-11-17/h2-11,15,18-19,24H,12-14H2,1H3,(H,28,29)(H,30,31)/t15-,18-,19-/m0/s1
AuxInfo	1/1/N:19,1,2,3,4,5,6,7,8,9,10,20,21,17,22,11,12,23,18,15,16,14,13,26,25,24,29,30,32,28,31,27/E:(4,5)(6,7)(8,9)(10,11)(28,29)(30,31)/F:19,1,2,3,4,5,6,7,8,9,10,20,21,17,22,11,12,23,18,15,16,14,13,26,25,24,29,32,30,31,28,27/E:(4,5)(6,7)(8,9)(10,11)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s14s17;;s11;s12;s15s19;s16s20;s13s15s18;s13s17s21;s22s23;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;s23;s26;s31;s32;/rC:6.5726,1.0467,0;3.3549,-3.2472,0;6.574,2.0467,0;5.7088,.5428,0;2.3606,-3.3535,0;3.7654,-2.3353,0;5.7027,2.548,0;4.8375,1.0441,0;1.7707,-2.5396,0;3.1755,-1.5214,0;4.8301,2.0492,0;2.1751,-1.6194,0;1.3131,.9519,0;-1.9057,.2411,0;.4992,2.5426,0;3.5952,3.9134,0;;-.3065,.9519,0;.8631,3.9092,0;3.9633,2.5479,0;1.5883,-.8097,0;1.3644,3.0439,0;3.0965,3.0466,0;.5007,1.5426,0;1.0014,0,0;2.2297,3.5452,0;2.2646,1.2597,0;-2.0108,-.7533,0;-.3676,3.0413,0;4.5952,3.9149,0;-2.7143,.8294,0;3.0938,4.7786,0;7.006,.7973,0;3.6484,-3.652,0;7.007,2.2967,0;5.7103,.0428,0;2.1573,-3.8103,0;4.2628,-2.2843,0;5.7034,3.048,0;4.4056,.7922,0;1.2735,-2.5927,0;3.3807,-1.0654,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3846,0;1.2957,4.1598,0;.4305,3.6585,0;.6124,4.3418,0;4.2126,2.9813,0;3.7139,2.1145,0;1.1834,-1.1031,0;1.9931,-.5163,0;1.6151,2.6113,0;2.8471,2.6132,0;2.2289,4.0452,0;-3.1712,.6263,0;3.3432,5.212,0;
Duplicates	CHEMBL101409_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101409_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101409_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101409_p0.sdf