CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16820_s0_p7 (5926)

Formula C₁₃H₁₈N₄O₃

MW 278.31

InChIKey RSYYQCDERUOEFI-XQMXGCQVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.07

logP 1.9289

PSA 130.47

MR 75.3075

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.25615

PM7_Total_Energy_ev -3470.22284

PM7_Electronic_Energy_ev -24527.29543

PM7_Dipole_Debye 9.46962

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.169

PM7_LUMO_Energy_ev -0.457

PM7_COSMO_Area_square_ang 292.12

PM7_COSMO_Volue_cubic_ang 328.04

PM7_Electron_Affinity_ev 0.457

PM7_Ionization_Energy_ev 9.169

PM7_Energy_Gap_ev 8.712

PM7_Global_Hardness_ev 4.356

PM7_Global_Softness_ev 0.2295684113865932

PM7_Chemical_Potential_ev -4.813

PM7_Electronigativity_ev 4.813

PM7_Back_Donation_Energy_ev -1.089

PM7_Electrophilicity_ev 2.6589725665748394

OPENEYE_Name (2~{R})-5-[[amino(azaniumylidene)methyl]amino]-2-benzamido-pentanoate

SMILES c1ccc(cc1)C(=O)NC(C(=O)[O-])CCCNC(=[NH2+])N

Canonical_SMILES OC(=O)[C@H](NC(=O)c1ccccc1)CCCNC(=[NH2])N

InChI 1/C13H18N4O3/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16)/f/h16-17H,14-15H2

InChI_3D 1S/C13H19N4O3/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10,16H,4,7-8,14-15H2,(H,17,18)(H,19,20)/t10-/m1/s1

AuxInfo 1/1/N:1,2,3,10,4,5,11,12,6,13,7,8,9,14,15,17,16,18,19,20/E:(2,3)(5,6)(14,15)(19,20)/F:m/E:m/rA:38cCCCCCCCCCCCCCN+NNNOOO-HHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;;s10;s10;s8s11;d9;s9;s7s13;s9s12;d7;d8;s8;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s16;s17;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-1.866,4.5104,0;1,8.0104,0;.134,5.5104,0;.134,4.5104,0;.134,6.5104,0;-.866,4.5104,0;1,9.0104,0;1.866,7.5104,0;-.866,3.5104,0;.134,7.5104,0;.866,3.5104,0;-2.366,3.6444,0;-2.366,5.3764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.634,5.5104,0;-.366,5.5104,0;.634,4.5104,0;.134,4.0104,0;-.366,6.5104,0;.634,6.5104,0;-.866,5.0104,0;.567,9.2604,0;2.299,7.7604,0;1.866,7.0104,0;-1.299,3.2604,0;-.299,7.7604,0;1.433,9.2604,0;

Duplicates ChEBI16820_s0_p7;ChEBI57908;ChEBI90086_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16820_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16820_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16820_s0_p7.sdf

Formula	C₁₃H₁₈N₄O₃
MW	278.31
InChIKey	RSYYQCDERUOEFI-XQMXGCQVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.07
logP	1.9289
PSA	130.47
MR	75.3075
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.25615
PM7_Total_Energy_ev	-3470.22284
PM7_Electronic_Energy_ev	-24527.29543
PM7_Dipole_Debye	9.46962
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.169
PM7_LUMO_Energy_ev	-0.457
PM7_COSMO_Area_square_ang	292.12
PM7_COSMO_Volue_cubic_ang	328.04
PM7_Electron_Affinity_ev	0.457
PM7_Ionization_Energy_ev	9.169
PM7_Energy_Gap_ev	8.712
PM7_Global_Hardness_ev	4.356
PM7_Global_Softness_ev	0.2295684113865932
PM7_Chemical_Potential_ev	-4.813
PM7_Electronigativity_ev	4.813
PM7_Back_Donation_Energy_ev	-1.089
PM7_Electrophilicity_ev	2.6589725665748394
OPENEYE_Name	(2~{R})-5-[[amino(azaniumylidene)methyl]amino]-2-benzamido-pentanoate
SMILES	c1ccc(cc1)C(=O)NC(C(=O)[O-])CCCNC(=[NH2+])N
Canonical_SMILES	OC(=O)[C@H](NC(=O)c1ccccc1)CCCNC(=[NH2])N
InChI	1/C13H18N4O3/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16)/f/h16-17H,14-15H2
InChI_3D	1S/C13H19N4O3/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10,16H,4,7-8,14-15H2,(H,17,18)(H,19,20)/t10-/m1/s1
AuxInfo	1/1/N:1,2,3,10,4,5,11,12,6,13,7,8,9,14,15,17,16,18,19,20/E:(2,3)(5,6)(14,15)(19,20)/F:m/E:m/rA:38cCCCCCCCCCCCCCN+NNNOOO-HHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;;s10;s10;s8s11;d9;s9;s7s13;s9s12;d7;d8;s8;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s16;s17;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-1.866,4.5104,0;1,8.0104,0;.134,5.5104,0;.134,4.5104,0;.134,6.5104,0;-.866,4.5104,0;1,9.0104,0;1.866,7.5104,0;-.866,3.5104,0;.134,7.5104,0;.866,3.5104,0;-2.366,3.6444,0;-2.366,5.3764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.634,5.5104,0;-.366,5.5104,0;.634,4.5104,0;.134,4.0104,0;-.366,6.5104,0;.634,6.5104,0;-.866,5.0104,0;.567,9.2604,0;2.299,7.7604,0;1.866,7.0104,0;-1.299,3.2604,0;-.299,7.7604,0;1.433,9.2604,0;
Duplicates	ChEBI16820_s0_p7;ChEBI57908;ChEBI90086_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16820_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16820_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16820_s0_p7.sdf