CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194215 (107498)

Formula C₁₁H₁₄N₄O₄

MW 266.26

InChIKey XFWCSGJOVUQCME-ABFNDQSDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.63

logP -0.4801

PSA 124.18

MR 66.7789

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.99478

PM7_Total_Energy_ev -3466.6692

PM7_Electronic_Energy_ev -22730.50046

PM7_Dipole_Debye 7.52088

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.459

PM7_LUMO_Energy_ev -0.198

PM7_COSMO_Area_square_ang 273.63

PM7_COSMO_Volue_cubic_ang 301.59

PM7_Electron_Affinity_ev 0.198

PM7_Ionization_Energy_ev 9.459

PM7_Energy_Gap_ev 9.261

PM7_Global_Hardness_ev 4.6305

PM7_Global_Softness_ev 0.21595939963286903

PM7_Chemical_Potential_ev -4.8285

PM7_Electronigativity_ev 4.8285

PM7_Back_Donation_Energy_ev -1.157625

PM7_Electrophilicity_ev 2.5174832361516035

OPENEYE_Name (2~{S})-3-(1~{H}-imidazol-5-yl)-2-[[(2~{S})-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid

SMILES c1c([nH]cn1)CC(C(=O)O)NC(=O)C2CCC(=O)N2

Canonical_SMILES OC(=O)[C@@H](NC(=O)[C@@H]1CCC(=O)N1)Cc1cnc[nH]1

InChI 1/C11H14N4O4/c16-9-2-1-7(14-9)10(17)15-8(11(18)19)3-6-4-12-5-13-6/h4-5,7-8H,1-3H2,(H,12,13)(H,14,16)(H,15,17)(H,18,19)/f/h13-15,18H

InChI_3D 1S/C11H14N4O4/c16-9-2-1-7(14-9)10(17)15-8(11(18)19)3-6-4-12-5-13-6/h4-5,7-8H,1-3H2,(H,12,13)(H,14,16)(H,15,17)(H,18,19)/t7-,8-/m0/s1

AuxInfo 1/1/N:8,7,10,1,2,3,9,11,4,5,6,12,13,14,15,16,17,18,19/E:(18,19)/F:8,7,10,1,2,3,9,11,4,5,6,12,13,14,15,16,17,19,18/rA:33cCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHH/rB:;d1;;;;s4;s7;s5s8;s3;s6s10;s1d2;s2s3;s4s9;s5s11;d4;d5;d6;s6;s1;s2;s7;s7;s8;s8;s9;s10;s10;s11;s13;s14;s15;s19;/rC:;1.3131,.9519,0;-.3065,.9519,0;-4.7294,3.7201,0;-3.4392,1.8276,0;-2.5884,-.4103,0;-5.596,3.2212,0;-5.3863,2.2419,0;-4.3903,2.1362,0;-1.9711,1.492,0;-2.2797,.5409,0;1.0014,0,0;.5007,1.5426,0;-3.9827,3.0544,0;-3.2309,.8495,0;-4.6267,4.7149,0;-2.6963,2.497,0;-3.5664,-.6186,0;-1.9189,-1.1532,0;-.2944,-.4041,0;1.7888,1.1058,0;-6.0714,3.0664,0;-5.7992,3.678,0;-5.3864,1.7419,0;-5.8836,2.1893,0;-4.4944,1.6472,0;-2.4466,1.6464,0;-1.8167,1.9676,0;-1.8041,.3865,0;.4999,2.0426,0;-3.494,3.1598,0;-3.6023,.5148,0;-2.0733,-1.6288,0;

Duplicates ChEBI194215

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194215.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194215.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194215.sdf

Formula	C₁₁H₁₄N₄O₄
MW	266.26
InChIKey	XFWCSGJOVUQCME-ABFNDQSDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.63
logP	-0.4801
PSA	124.18
MR	66.7789
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.99478
PM7_Total_Energy_ev	-3466.6692
PM7_Electronic_Energy_ev	-22730.50046
PM7_Dipole_Debye	7.52088
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.459
PM7_LUMO_Energy_ev	-0.198
PM7_COSMO_Area_square_ang	273.63
PM7_COSMO_Volue_cubic_ang	301.59
PM7_Electron_Affinity_ev	0.198
PM7_Ionization_Energy_ev	9.459
PM7_Energy_Gap_ev	9.261
PM7_Global_Hardness_ev	4.6305
PM7_Global_Softness_ev	0.21595939963286903
PM7_Chemical_Potential_ev	-4.8285
PM7_Electronigativity_ev	4.8285
PM7_Back_Donation_Energy_ev	-1.157625
PM7_Electrophilicity_ev	2.5174832361516035
OPENEYE_Name	(2~{S})-3-(1~{H}-imidazol-5-yl)-2-[[(2~{S})-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid
SMILES	c1c([nH]cn1)CC(C(=O)O)NC(=O)C2CCC(=O)N2
Canonical_SMILES	OC(=O)[C@@H](NC(=O)[C@@H]1CCC(=O)N1)Cc1cnc[nH]1
InChI	1/C11H14N4O4/c16-9-2-1-7(14-9)10(17)15-8(11(18)19)3-6-4-12-5-13-6/h4-5,7-8H,1-3H2,(H,12,13)(H,14,16)(H,15,17)(H,18,19)/f/h13-15,18H
InChI_3D	1S/C11H14N4O4/c16-9-2-1-7(14-9)10(17)15-8(11(18)19)3-6-4-12-5-13-6/h4-5,7-8H,1-3H2,(H,12,13)(H,14,16)(H,15,17)(H,18,19)/t7-,8-/m0/s1
AuxInfo	1/1/N:8,7,10,1,2,3,9,11,4,5,6,12,13,14,15,16,17,18,19/E:(18,19)/F:8,7,10,1,2,3,9,11,4,5,6,12,13,14,15,16,17,19,18/rA:33cCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHH/rB:;d1;;;;s4;s7;s5s8;s3;s6s10;s1d2;s2s3;s4s9;s5s11;d4;d5;d6;s6;s1;s2;s7;s7;s8;s8;s9;s10;s10;s11;s13;s14;s15;s19;/rC:;1.3131,.9519,0;-.3065,.9519,0;-4.7294,3.7201,0;-3.4392,1.8276,0;-2.5884,-.4103,0;-5.596,3.2212,0;-5.3863,2.2419,0;-4.3903,2.1362,0;-1.9711,1.492,0;-2.2797,.5409,0;1.0014,0,0;.5007,1.5426,0;-3.9827,3.0544,0;-3.2309,.8495,0;-4.6267,4.7149,0;-2.6963,2.497,0;-3.5664,-.6186,0;-1.9189,-1.1532,0;-.2944,-.4041,0;1.7888,1.1058,0;-6.0714,3.0664,0;-5.7992,3.678,0;-5.3864,1.7419,0;-5.8836,2.1893,0;-4.4944,1.6472,0;-2.4466,1.6464,0;-1.8167,1.9676,0;-1.8041,.3865,0;.4999,2.0426,0;-3.494,3.1598,0;-3.6023,.5148,0;-2.0733,-1.6288,0;
Duplicates	ChEBI194215
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194215.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194215.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194215.sdf