CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100213 (237)

Formula C₂₂H₂₂N₄O₅

MW 422.44

InChIKey JMJJLRQHUQIIAJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.49

logP 2.39698

PSA 116.74

MR 115.237

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.90526

PM7_Total_Energy_ev -5217.51414

PM7_Electronic_Energy_ev -46033.33658

PM7_Dipole_Debye 6.39234

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.373

PM7_LUMO_Energy_ev -1.308

PM7_COSMO_Area_square_ang 400.37

PM7_COSMO_Volue_cubic_ang 504.11

PM7_Electron_Affinity_ev 1.308

PM7_Ionization_Energy_ev 9.373

PM7_Energy_Gap_ev 8.065

PM7_Global_Hardness_ev 4.0325

PM7_Global_Softness_ev 0.24798512089274644

PM7_Chemical_Potential_ev -5.3405

PM7_Electronigativity_ev 5.3405

PM7_Back_Donation_Energy_ev -1.008125

PM7_Electrophilicity_ev 3.536384407935524

OPENEYE_Name benzyl (2~{S})-2-[(2~{S})-2-(5-cyanoisoxazole-3-carbonyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate

SMILES C(#N)c1cc(no1)C(=O)C2CCCN2C(=O)C3CCCN3C(=O)OCc4ccccc4

Canonical_SMILES N#Cc1onc(c1)C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1

InChI 1/C22H22N4O5/c23-13-16-12-17(24-31-16)20(27)18-8-4-10-25(18)21(28)19-9-5-11-26(19)22(29)30-14-15-6-2-1-3-7-15/h1-3,6-7,12,18-19H,4-5,8-11,14H2

InChI_3D 1S/C22H22N4O5/c23-13-16-12-17(24-31-16)20(27)18-8-4-10-25(18)21(28)19-9-5-11-26(19)22(29)30-14-15-6-2-1-3-7-15/h1-3,6-7,12,18-19H,4-5,8-11,14H2/t18-,19-/m0/s1

AuxInfo 1/0/N:2,3,4,14,15,5,6,16,17,18,19,7,1,22,9,8,10,20,21,11,12,13,23,24,25,26,27,28,29,31,30/E:(2,3)(6,7)/rA:53cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;;s1d7;d5s6;s7;s10;;;;;s14;s15;s14;s15;s11s16;s12s17;s9;t1;d10;s12s18s20;s13s19s21;d11;d12;d13;s8s24;s13s22;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;/rC:-1.2577,1.2604,0;-.3948,4.5876,0;-.1966,3.6074,0;.3512,5.2537,0;.7572,3.29,0;1.305,4.9363,0;;-.3065,.9518,0;1.5128,3.9529,0;1.0015,0,0;1.5883,-.8097,0;4.5984,.6288,0;3.6115,2.3418,0;4.28,-1.9428,0;6.8938,1.7799,0;3.3284,-1.6305,0;6.5791,.8292,0;4.868,-1.134,0;6.0866,2.37,0;3.3289,-.6289,0;5.5775,.8323,0;2.4616,3.6371,0;-2.2089,1.5691,0;1.3133,.9518,0;4.2852,-.3209,0;5.272,1.7893,0;1.1805,-1.7228,0;3.9326,1.3749,0;2.8636,1.678,0;.5008,1.5426,0;3.4105,3.3214,0;-.8692,4.7455,0;-.571,3.276,0;.25,5.7433,0;.8562,2.8,0;1.6779,5.2693,0;-.2944,-.4041,0;4.0757,-2.3991,0;4.7127,-2.1933,0;7.3496,1.5744,0;7.1454,2.212,0;2.8312,-1.5775,0;3.2234,-2.1193,0;6.5248,.3321,0;7.0676,.7229,0;5.2388,-1.4694,0;5.241,-.801,0;6.423,2.7399,0;5.7546,2.7439,0;3.2259,-.1396,0;5.6279,.3348,0;2.3038,3.1627,0;2.6195,4.1116,0;

Duplicates CHEMBL100213

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100213.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100213.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100213.sdf

Formula	C₂₂H₂₂N₄O₅
MW	422.44
InChIKey	JMJJLRQHUQIIAJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.49
logP	2.39698
PSA	116.74
MR	115.237
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.90526
PM7_Total_Energy_ev	-5217.51414
PM7_Electronic_Energy_ev	-46033.33658
PM7_Dipole_Debye	6.39234
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.373
PM7_LUMO_Energy_ev	-1.308
PM7_COSMO_Area_square_ang	400.37
PM7_COSMO_Volue_cubic_ang	504.11
PM7_Electron_Affinity_ev	1.308
PM7_Ionization_Energy_ev	9.373
PM7_Energy_Gap_ev	8.065
PM7_Global_Hardness_ev	4.0325
PM7_Global_Softness_ev	0.24798512089274644
PM7_Chemical_Potential_ev	-5.3405
PM7_Electronigativity_ev	5.3405
PM7_Back_Donation_Energy_ev	-1.008125
PM7_Electrophilicity_ev	3.536384407935524
OPENEYE_Name	benzyl (2~{S})-2-[(2~{S})-2-(5-cyanoisoxazole-3-carbonyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
SMILES	C(#N)c1cc(no1)C(=O)C2CCCN2C(=O)C3CCCN3C(=O)OCc4ccccc4
Canonical_SMILES	N#Cc1onc(c1)C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChI	1/C22H22N4O5/c23-13-16-12-17(24-31-16)20(27)18-8-4-10-25(18)21(28)19-9-5-11-26(19)22(29)30-14-15-6-2-1-3-7-15/h1-3,6-7,12,18-19H,4-5,8-11,14H2
InChI_3D	1S/C22H22N4O5/c23-13-16-12-17(24-31-16)20(27)18-8-4-10-25(18)21(28)19-9-5-11-26(19)22(29)30-14-15-6-2-1-3-7-15/h1-3,6-7,12,18-19H,4-5,8-11,14H2/t18-,19-/m0/s1
AuxInfo	1/0/N:2,3,4,14,15,5,6,16,17,18,19,7,1,22,9,8,10,20,21,11,12,13,23,24,25,26,27,28,29,31,30/E:(2,3)(6,7)/rA:53cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;;s1d7;d5s6;s7;s10;;;;;s14;s15;s14;s15;s11s16;s12s17;s9;t1;d10;s12s18s20;s13s19s21;d11;d12;d13;s8s24;s13s22;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;/rC:-1.2577,1.2604,0;-.3948,4.5876,0;-.1966,3.6074,0;.3512,5.2537,0;.7572,3.29,0;1.305,4.9363,0;;-.3065,.9518,0;1.5128,3.9529,0;1.0015,0,0;1.5883,-.8097,0;4.5984,.6288,0;3.6115,2.3418,0;4.28,-1.9428,0;6.8938,1.7799,0;3.3284,-1.6305,0;6.5791,.8292,0;4.868,-1.134,0;6.0866,2.37,0;3.3289,-.6289,0;5.5775,.8323,0;2.4616,3.6371,0;-2.2089,1.5691,0;1.3133,.9518,0;4.2852,-.3209,0;5.272,1.7893,0;1.1805,-1.7228,0;3.9326,1.3749,0;2.8636,1.678,0;.5008,1.5426,0;3.4105,3.3214,0;-.8692,4.7455,0;-.571,3.276,0;.25,5.7433,0;.8562,2.8,0;1.6779,5.2693,0;-.2944,-.4041,0;4.0757,-2.3991,0;4.7127,-2.1933,0;7.3496,1.5744,0;7.1454,2.212,0;2.8312,-1.5775,0;3.2234,-2.1193,0;6.5248,.3321,0;7.0676,.7229,0;5.2388,-1.4694,0;5.241,-.801,0;6.423,2.7399,0;5.7546,2.7439,0;3.2259,-.1396,0;5.6279,.3348,0;2.3038,3.1627,0;2.6195,4.1116,0;
Duplicates	CHEMBL100213
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100213.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100213.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100213.sdf