CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181495_s0 (97027)

Formula C₁₄H₁₉N₃O₄

MW 293.32

InChIKey FTYZUGZNDHQHFV-BOFIFLJNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 40

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.27

logP 1.7291

PSA 121.52

MR 75.9286

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.09079

PM7_Total_Energy_ev -3717.16968

PM7_Electronic_Energy_ev -26945.97745

PM7_Dipole_Debye 1.67208

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.638

PM7_LUMO_Energy_ev 0.034

PM7_COSMO_Area_square_ang 293.32

PM7_COSMO_Volue_cubic_ang 364.46

PM7_Electron_Affinity_ev -0.034

PM7_Ionization_Energy_ev 9.638

PM7_Energy_Gap_ev 9.672

PM7_Global_Hardness_ev 4.836

PM7_Global_Softness_ev 0.20678246484698098

PM7_Chemical_Potential_ev -4.802

PM7_Electronigativity_ev 4.802

PM7_Back_Donation_Energy_ev -1.209

PM7_Electrophilicity_ev 2.3841195202646817

OPENEYE_Name (2~{S})-2-[(2-phenylacetyl)amino]-5-ureido-pentanoic acid

SMILES c1ccc(cc1)CC(=O)NC(C(=O)O)CCCNC(=O)N

Canonical_SMILES NC(=O)NCCC[C@@H](C(=O)O)NC(=O)Cc1ccccc1

InChI 1/C14H19N3O4/c15-14(21)16-8-4-7-11(13(19)20)17-12(18)9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,17,18)(H,19,20)(H3,15,16,21)/f/h16-17,19H,15H2

InChI_3D 1S/C14H19N3O4/c15-14(21)16-8-4-7-11(13(19)20)17-12(18)9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,17,18)(H,19,20)(H3,15,16,21)/t11-/m0/s1

AuxInfo 1/1/N:1,2,3,11,4,5,12,13,10,6,14,7,8,9,15,17,16,18,19,21,20/E:(2,3)(5,6)(19,20)/F:1,2,3,11,4,5,12,13,10,6,14,7,8,9,15,17,16,18,21,19,20/E:(2,3)(5,6)/rA:40cCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6s7;;s11;s11;s8s12;s9;s7s14;s9s13;d7;d8;d9;s8;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s17;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;-1.866,5.5104,0;-1.7321,10.0104,0;0,3.0104,0;-.866,7.5104,0;-.866,6.5104,0;-.866,8.5104,0;-.866,5.5104,0;-1.7321,11.0104,0;-.866,4.5104,0;-.866,9.5104,0;.866,4.5104,0;-2.366,6.3764,0;-2.5981,9.5104,0;-2.366,4.6444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-1.366,7.5104,0;-.366,7.5104,0;-.366,6.5104,0;-1.366,6.5104,0;-1.366,8.5104,0;-.366,8.5104,0;-.366,5.5104,0;-2.1651,11.2604,0;-1.299,11.2604,0;-1.299,4.2604,0;-.433,9.7604,0;-2.866,4.6444,0;

Duplicates ChEBI181495_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181495_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181495_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181495_s0.sdf

Formula	C₁₄H₁₉N₃O₄
MW	293.32
InChIKey	FTYZUGZNDHQHFV-BOFIFLJNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	40
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.27
logP	1.7291
PSA	121.52
MR	75.9286
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.09079
PM7_Total_Energy_ev	-3717.16968
PM7_Electronic_Energy_ev	-26945.97745
PM7_Dipole_Debye	1.67208
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.638
PM7_LUMO_Energy_ev	0.034
PM7_COSMO_Area_square_ang	293.32
PM7_COSMO_Volue_cubic_ang	364.46
PM7_Electron_Affinity_ev	-0.034
PM7_Ionization_Energy_ev	9.638
PM7_Energy_Gap_ev	9.672
PM7_Global_Hardness_ev	4.836
PM7_Global_Softness_ev	0.20678246484698098
PM7_Chemical_Potential_ev	-4.802
PM7_Electronigativity_ev	4.802
PM7_Back_Donation_Energy_ev	-1.209
PM7_Electrophilicity_ev	2.3841195202646817
OPENEYE_Name	(2~{S})-2-[(2-phenylacetyl)amino]-5-ureido-pentanoic acid
SMILES	c1ccc(cc1)CC(=O)NC(C(=O)O)CCCNC(=O)N
Canonical_SMILES	NC(=O)NCCC[C@@H](C(=O)O)NC(=O)Cc1ccccc1
InChI	1/C14H19N3O4/c15-14(21)16-8-4-7-11(13(19)20)17-12(18)9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,17,18)(H,19,20)(H3,15,16,21)/f/h16-17,19H,15H2
InChI_3D	1S/C14H19N3O4/c15-14(21)16-8-4-7-11(13(19)20)17-12(18)9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,17,18)(H,19,20)(H3,15,16,21)/t11-/m0/s1
AuxInfo	1/1/N:1,2,3,11,4,5,12,13,10,6,14,7,8,9,15,17,16,18,19,21,20/E:(2,3)(5,6)(19,20)/F:1,2,3,11,4,5,12,13,10,6,14,7,8,9,15,17,16,18,21,19,20/E:(2,3)(5,6)/rA:40cCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6s7;;s11;s11;s8s12;s9;s7s14;s9s13;d7;d8;d9;s8;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s17;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;-1.866,5.5104,0;-1.7321,10.0104,0;0,3.0104,0;-.866,7.5104,0;-.866,6.5104,0;-.866,8.5104,0;-.866,5.5104,0;-1.7321,11.0104,0;-.866,4.5104,0;-.866,9.5104,0;.866,4.5104,0;-2.366,6.3764,0;-2.5981,9.5104,0;-2.366,4.6444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-1.366,7.5104,0;-.366,7.5104,0;-.366,6.5104,0;-1.366,6.5104,0;-1.366,8.5104,0;-.366,8.5104,0;-.366,5.5104,0;-2.1651,11.2604,0;-1.299,11.2604,0;-1.299,4.2604,0;-.433,9.7604,0;-2.866,4.6444,0;
Duplicates	ChEBI181495_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181495_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181495_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181495_s0.sdf