CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179579_s0_p0 (95549)

Formula C₁₄H₁₉N₃O₄

MW 293.32

InChIKey XWHWNYMBZXDFRP-UCMAGDEDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 40

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.34

logP 1.1828

PSA 135.51

MR 75.4453

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.22095

PM7_Total_Energy_ev -3716.66986

PM7_Electronic_Energy_ev -26164.47589

PM7_Dipole_Debye 4.03298

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.988

PM7_LUMO_Energy_ev -0.417

PM7_COSMO_Area_square_ang 309.91

PM7_COSMO_Volue_cubic_ang 364.79

PM7_Electron_Affinity_ev 0.417

PM7_Ionization_Energy_ev 9.988

PM7_Energy_Gap_ev 9.571

PM7_Global_Hardness_ev 4.7855

PM7_Global_Softness_ev 0.20896458050360464

PM7_Chemical_Potential_ev -5.2025

PM7_Electronigativity_ev 5.2025

PM7_Back_Donation_Energy_ev -1.196375

PM7_Electrophilicity_ev 2.8279183209695957

OPENEYE_Name (2~{R})-2-amino-5-[[(2~{S})-2-amino-3-phenyl-propanoyl]amino]-5-oxo-pentanoic acid

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

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

InChI 1/C14H19N3O4/c15-10(14(20)21)6-7-12(18)17-13(19)11(16)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8,15-16H2,(H,20,21)(H,17,18,19)/f/h17,20H

InChI_3D 1S/C14H19N3O4/c15-10(14(20)21)6-7-12(18)17-13(19)11(16)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8,15-16H2,(H,20,21)(H,17,18,19)/t10-,11+/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,12,11,10,6,14,13,7,8,9,16,15,17,18,19,20,21/E:(2,3)(4,5)(20,21)/F:1,2,3,4,5,12,11,10,6,14,13,7,8,9,16,15,17,18,19,21,20/E:(2,3)(4,5)/rA:40cCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6;s7;s11;s8s10;s9s12;s13;s14;s7s8;d7;d8;d9;s9;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s16;s16;s17;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,6.5104,0;0,5.0104,0;-4.3301,8.5104,0;0,3.0104,0;-1.7321,7.0104,0;-2.5981,7.5104,0;0,4.0104,0;-3.4641,8.0104,0;1,4.0104,0;-3.9641,7.1444,0;-.866,5.5104,0;0,7.0104,0;.866,5.5104,0;-5.1962,8.0104,0;-4.3301,9.5104,0;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;-1.4821,7.4434,0;-1.9821,6.5774,0;-2.3481,7.9434,0;-2.8481,7.0774,0;-.5,4.0104,0;-3.2141,8.4434,0;1.25,4.4434,0;1.25,3.5774,0;-4.4641,7.1444,0;-3.7141,6.7114,0;-1.299,5.2604,0;-4.7631,9.7604,0;

Duplicates ChEBI179579_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179579_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179579_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179579_s0_p0.sdf

Formula	C₁₄H₁₉N₃O₄
MW	293.32
InChIKey	XWHWNYMBZXDFRP-UCMAGDEDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	40
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.34
logP	1.1828
PSA	135.51
MR	75.4453
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.22095
PM7_Total_Energy_ev	-3716.66986
PM7_Electronic_Energy_ev	-26164.47589
PM7_Dipole_Debye	4.03298
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.988
PM7_LUMO_Energy_ev	-0.417
PM7_COSMO_Area_square_ang	309.91
PM7_COSMO_Volue_cubic_ang	364.79
PM7_Electron_Affinity_ev	0.417
PM7_Ionization_Energy_ev	9.988
PM7_Energy_Gap_ev	9.571
PM7_Global_Hardness_ev	4.7855
PM7_Global_Softness_ev	0.20896458050360464
PM7_Chemical_Potential_ev	-5.2025
PM7_Electronigativity_ev	5.2025
PM7_Back_Donation_Energy_ev	-1.196375
PM7_Electrophilicity_ev	2.8279183209695957
OPENEYE_Name	(2~{R})-2-amino-5-[[(2~{S})-2-amino-3-phenyl-propanoyl]amino]-5-oxo-pentanoic acid
SMILES	c1ccc(cc1)CC(C(=O)NC(=O)CCC(C(=O)O)N)N
Canonical_SMILES	O=C(NC(=O)[C@H](Cc1ccccc1)N)CC[C@H](C(=O)O)N
InChI	1/C14H19N3O4/c15-10(14(20)21)6-7-12(18)17-13(19)11(16)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8,15-16H2,(H,20,21)(H,17,18,19)/f/h17,20H
InChI_3D	1S/C14H19N3O4/c15-10(14(20)21)6-7-12(18)17-13(19)11(16)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8,15-16H2,(H,20,21)(H,17,18,19)/t10-,11+/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,12,11,10,6,14,13,7,8,9,16,15,17,18,19,20,21/E:(2,3)(4,5)(20,21)/F:1,2,3,4,5,12,11,10,6,14,13,7,8,9,16,15,17,18,19,21,20/E:(2,3)(4,5)/rA:40cCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6;s7;s11;s8s10;s9s12;s13;s14;s7s8;d7;d8;d9;s9;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s16;s16;s17;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,6.5104,0;0,5.0104,0;-4.3301,8.5104,0;0,3.0104,0;-1.7321,7.0104,0;-2.5981,7.5104,0;0,4.0104,0;-3.4641,8.0104,0;1,4.0104,0;-3.9641,7.1444,0;-.866,5.5104,0;0,7.0104,0;.866,5.5104,0;-5.1962,8.0104,0;-4.3301,9.5104,0;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;-1.4821,7.4434,0;-1.9821,6.5774,0;-2.3481,7.9434,0;-2.8481,7.0774,0;-.5,4.0104,0;-3.2141,8.4434,0;1.25,4.4434,0;1.25,3.5774,0;-4.4641,7.1444,0;-3.7141,6.7114,0;-1.299,5.2604,0;-4.7631,9.7604,0;
Duplicates	ChEBI179579_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179579_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179579_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179579_s0_p0.sdf