CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183924_p0 (98669)

Formula C₉H₁₈N₂O₃

MW 202.25

InChIKey RSIYBPVKRVHPQK-KZZMUEETNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.37

logP 1.1844

PSA 92.42

MR 52.8579

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.9255

PM7_Total_Energy_ev -2608.18923

PM7_Electronic_Energy_ev -15583.43543

PM7_Dipole_Debye 3.58436

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.956

PM7_LUMO_Energy_ev 0.418

PM7_COSMO_Area_square_ang 251.25

PM7_COSMO_Volue_cubic_ang 266.88

PM7_Electron_Affinity_ev -0.418

PM7_Ionization_Energy_ev 9.956

PM7_Energy_Gap_ev 10.374

PM7_Global_Hardness_ev 5.187

PM7_Global_Softness_ev 0.192789666473877

PM7_Chemical_Potential_ev -4.769

PM7_Electronigativity_ev 4.769

PM7_Back_Donation_Energy_ev -1.29675

PM7_Electrophilicity_ev 2.1923424908424907

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-aminopropanoyl]amino]hexanoic acid

SMILES C(=O)(C(C)N)NC(C(=O)O)CCCC

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

InChI 1/C9H18N2O3/c1-3-4-5-7(9(13)14)11-8(12)6(2)10/h6-7H,3-5,10H2,1-2H3,(H,11,12)(H,13,14)/f/h11,13H

InChI_3D 1S/C9H18N2O3/c1-3-4-5-7(9(13)14)11-8(12)6(2)10/h6-7H,3-5,10H2,1-2H3,(H,11,12)(H,13,14)/t6-,7-/m0/s1

AuxInfo 1/1/N:3,4,5,6,7,8,9,1,2,10,11,12,13,14/E:(13,14)/F:3,4,5,6,7,8,9,1,2,10,11,12,14,13/rA:32cCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s1s4;s2s7;s8;s1s9;d1;d2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s14;/rC:;.5,2.5981,0;-3.4641,3.7321,0;.366,-1.366,0;-2.5981,3.2321,0;-1.7321,2.7321,0;-.866,2.2321,0;-.5,-.866,0;0,1.7321,0;-1.366,-.366,0;-.5,.866,0;1,0,0;1.5,2.5981,0;0,3.4641,0;-3.2141,4.1651,0;-3.7141,3.299,0;-3.8971,3.9821,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-2.8481,2.799,0;-2.3481,3.6651,0;-1.4821,3.1651,0;-1.9821,2.299,0;-.616,2.6651,0;-1.116,1.799,0;-.75,-1.299,0;.433,1.4821,0;-1.366,.134,0;-1.799,-.616,0;-1,.866,0;.25,3.8971,0;

Duplicates ChEBI183924_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183924_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183924_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183924_p0.sdf

Formula	C₉H₁₈N₂O₃
MW	202.25
InChIKey	RSIYBPVKRVHPQK-KZZMUEETNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.37
logP	1.1844
PSA	92.42
MR	52.8579
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.9255
PM7_Total_Energy_ev	-2608.18923
PM7_Electronic_Energy_ev	-15583.43543
PM7_Dipole_Debye	3.58436
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.956
PM7_LUMO_Energy_ev	0.418
PM7_COSMO_Area_square_ang	251.25
PM7_COSMO_Volue_cubic_ang	266.88
PM7_Electron_Affinity_ev	-0.418
PM7_Ionization_Energy_ev	9.956
PM7_Energy_Gap_ev	10.374
PM7_Global_Hardness_ev	5.187
PM7_Global_Softness_ev	0.192789666473877
PM7_Chemical_Potential_ev	-4.769
PM7_Electronigativity_ev	4.769
PM7_Back_Donation_Energy_ev	-1.29675
PM7_Electrophilicity_ev	2.1923424908424907
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-aminopropanoyl]amino]hexanoic acid
SMILES	C(=O)(C(C)N)NC(C(=O)O)CCCC
Canonical_SMILES	CCCC[C@@H](C(=O)O)NC(=O)[C@@H](N)C
InChI	1/C9H18N2O3/c1-3-4-5-7(9(13)14)11-8(12)6(2)10/h6-7H,3-5,10H2,1-2H3,(H,11,12)(H,13,14)/f/h11,13H
InChI_3D	1S/C9H18N2O3/c1-3-4-5-7(9(13)14)11-8(12)6(2)10/h6-7H,3-5,10H2,1-2H3,(H,11,12)(H,13,14)/t6-,7-/m0/s1
AuxInfo	1/1/N:3,4,5,6,7,8,9,1,2,10,11,12,13,14/E:(13,14)/F:3,4,5,6,7,8,9,1,2,10,11,12,14,13/rA:32cCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s1s4;s2s7;s8;s1s9;d1;d2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s14;/rC:;.5,2.5981,0;-3.4641,3.7321,0;.366,-1.366,0;-2.5981,3.2321,0;-1.7321,2.7321,0;-.866,2.2321,0;-.5,-.866,0;0,1.7321,0;-1.366,-.366,0;-.5,.866,0;1,0,0;1.5,2.5981,0;0,3.4641,0;-3.2141,4.1651,0;-3.7141,3.299,0;-3.8971,3.9821,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-2.8481,2.799,0;-2.3481,3.6651,0;-1.4821,3.1651,0;-1.9821,2.299,0;-.616,2.6651,0;-1.116,1.799,0;-.75,-1.299,0;.433,1.4821,0;-1.366,.134,0;-1.799,-.616,0;-1,.866,0;.25,3.8971,0;
Duplicates	ChEBI183924_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183924_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183924_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183924_p0.sdf