CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183924_p7 (98670)

Formula C₉H₁₈N₂O₃

MW 202.25

InChIKey RSIYBPVKRVHPQK-PZWAIHAUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 32

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 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.66

logP -0.2327

PSA 94.04

MR 54.1156

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.49167

PM7_Total_Energy_ev -2606.84198

PM7_Electronic_Energy_ev -15918.13402

PM7_Dipole_Debye 10.61753

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.833

PM7_LUMO_Energy_ev -0.402

PM7_COSMO_Area_square_ang 242.51

PM7_COSMO_Volue_cubic_ang 257.94

PM7_Electron_Affinity_ev 0.402

PM7_Ionization_Energy_ev 8.833

PM7_Energy_Gap_ev 8.431

PM7_Global_Hardness_ev 4.2155

PM7_Global_Softness_ev 0.23721978412999645

PM7_Chemical_Potential_ev -4.6175

PM7_Electronigativity_ev 4.6175

PM7_Back_Donation_Energy_ev -1.053875

PM7_Electrophilicity_ev 2.528917832997272

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-azaniumylpropanoyl]amino]hexanoate

SMILES C(=O)(C(C)[NH3+])NC(C(=O)[O-])CCCC

Canonical_SMILES CCCC[C@@H](C(=O)O)NC(=O)[C@@H]([NH3+])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/h10-11H

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)/p+1/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:m/E:m/rA:32cCCCCCCCCCN+NOOO-HHHHHHHHHHHHHHHHHH/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;s10;/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;-1.616,-.799,0;-1.116,.067,0;-1,.866,0;-1.799,-.116,0;

Duplicates ChEBI183924_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183924_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183924_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183924_p7.sdf

Formula	C₉H₁₈N₂O₃
MW	202.25
InChIKey	RSIYBPVKRVHPQK-PZWAIHAUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	32
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	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.66
logP	-0.2327
PSA	94.04
MR	54.1156
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.49167
PM7_Total_Energy_ev	-2606.84198
PM7_Electronic_Energy_ev	-15918.13402
PM7_Dipole_Debye	10.61753
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.833
PM7_LUMO_Energy_ev	-0.402
PM7_COSMO_Area_square_ang	242.51
PM7_COSMO_Volue_cubic_ang	257.94
PM7_Electron_Affinity_ev	0.402
PM7_Ionization_Energy_ev	8.833
PM7_Energy_Gap_ev	8.431
PM7_Global_Hardness_ev	4.2155
PM7_Global_Softness_ev	0.23721978412999645
PM7_Chemical_Potential_ev	-4.6175
PM7_Electronigativity_ev	4.6175
PM7_Back_Donation_Energy_ev	-1.053875
PM7_Electrophilicity_ev	2.528917832997272
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-azaniumylpropanoyl]amino]hexanoate
SMILES	C(=O)(C(C)[NH3+])NC(C(=O)[O-])CCCC
Canonical_SMILES	CCCC[C@@H](C(=O)O)NC(=O)[C@@H]([NH3+])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/h10-11H
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)/p+1/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:m/E:m/rA:32cCCCCCCCCCN+NOOO-HHHHHHHHHHHHHHHHHH/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;s10;/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;-1.616,-.799,0;-1.116,.067,0;-1,.866,0;-1.799,-.116,0;
Duplicates	ChEBI183924_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183924_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183924_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183924_p7.sdf