CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188641_p7 (102950)

Formula C₁₁H₂₂N₂O₃

MW 230.31

InChIKey YVNOSMHDDYFOEO-BAINRFMONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 38

Rotat_Bonds 9

Unbranched_Chain 1

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 1.04

logP 0.4034

PSA 94.04

MR 63.7296

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.74502

PM7_Total_Energy_ev -2907.8046

PM7_Electronic_Energy_ev -20180.97681

PM7_Dipole_Debye 5.93689

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.602

PM7_LUMO_Energy_ev 0.825

PM7_COSMO_Area_square_ang 261.19

PM7_COSMO_Volue_cubic_ang 300.12

PM7_Electron_Affinity_ev -0.825

PM7_Ionization_Energy_ev 9.602

PM7_Energy_Gap_ev 10.427

PM7_Global_Hardness_ev 5.2135

PM7_Global_Softness_ev 0.19180972475304497

PM7_Chemical_Potential_ev -4.3885

PM7_Electronigativity_ev 4.3885

PM7_Back_Donation_Energy_ev -1.303375

PM7_Electrophilicity_ev 1.8470252469550206

OPENEYE_Name (3~{S})-3-[[(3~{S})-3-azaniumylbutanoyl]amino]-5-methyl-hexanoate

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

Canonical_SMILES CC(C[C@@H](CC(=O)O)NC(=O)C[C@@H]([NH3+])C)C

InChI 1/C11H22N2O3/c1-7(2)4-9(6-11(15)16)13-10(14)5-8(3)12/h7-9H,4-6,12H2,1-3H3,(H,13,14)(H,15,16)/f/h12-13H

InChI_3D 1S/C11H22N2O3/c1-7(2)4-9(6-11(15)16)13-10(14)5-8(3)12/h7-9H,4-6,12H2,1-3H3,(H,13,14)(H,15,16)/p+1/t8-,9-/m0/s1

AuxInfo 1/1/N:3,4,5,8,6,7,9,10,11,1,2,12,13,14,15,16/E:(1,2)(15,16)/F:m/E:m/rA:38cCCCCCCCCCCCN+NOOO-HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;;s3s4s8;s5s6;s7s8;s10;s1s11;d1;d2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s12;s13;s12;/rC:;1.7321,.7321,0;-2.2321,1.866,0;-2.5981,3.2321,0;-1.5,-2.5981,0;-.5,-.866,0;.866,1.2321,0;-.866,2.2321,0;-1.7321,2.7321,0;-1,-1.7321,0;0,1.7321,0;-1.866,-1.2321,0;-.5,.866,0;1,0,0;1.7321,-.2679,0;2.5981,1.2321,0;-2.6651,2.116,0;-1.799,1.616,0;-2.4821,1.433,0;-2.3481,3.6651,0;-2.8481,2.799,0;-3.0311,3.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.067,-1.116,0;-.933,-.616,0;.616,.799,0;1.116,1.6651,0;-.616,2.6651,0;-1.116,1.799,0;-1.4821,3.1651,0;-.567,-1.9821,0;.25,2.1651,0;-1.616,-.799,0;-2.116,-1.6651,0;-1,.866,0;-2.299,-.9821,0;

Duplicates ChEBI188641_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188641_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188641_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188641_p7.sdf

Formula	C₁₁H₂₂N₂O₃
MW	230.31
InChIKey	YVNOSMHDDYFOEO-BAINRFMONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	38
Rotat_Bonds	9
Unbranched_Chain	1
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	1.04
logP	0.4034
PSA	94.04
MR	63.7296
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.74502
PM7_Total_Energy_ev	-2907.8046
PM7_Electronic_Energy_ev	-20180.97681
PM7_Dipole_Debye	5.93689
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.602
PM7_LUMO_Energy_ev	0.825
PM7_COSMO_Area_square_ang	261.19
PM7_COSMO_Volue_cubic_ang	300.12
PM7_Electron_Affinity_ev	-0.825
PM7_Ionization_Energy_ev	9.602
PM7_Energy_Gap_ev	10.427
PM7_Global_Hardness_ev	5.2135
PM7_Global_Softness_ev	0.19180972475304497
PM7_Chemical_Potential_ev	-4.3885
PM7_Electronigativity_ev	4.3885
PM7_Back_Donation_Energy_ev	-1.303375
PM7_Electrophilicity_ev	1.8470252469550206
OPENEYE_Name	(3~{S})-3-[[(3~{S})-3-azaniumylbutanoyl]amino]-5-methyl-hexanoate
SMILES	C(=O)(CC(C)[NH3+])NC(CC(=O)[O-])CC(C)C
Canonical_SMILES	CC(C[C@@H](CC(=O)O)NC(=O)C[C@@H]([NH3+])C)C
InChI	1/C11H22N2O3/c1-7(2)4-9(6-11(15)16)13-10(14)5-8(3)12/h7-9H,4-6,12H2,1-3H3,(H,13,14)(H,15,16)/f/h12-13H
InChI_3D	1S/C11H22N2O3/c1-7(2)4-9(6-11(15)16)13-10(14)5-8(3)12/h7-9H,4-6,12H2,1-3H3,(H,13,14)(H,15,16)/p+1/t8-,9-/m0/s1
AuxInfo	1/1/N:3,4,5,8,6,7,9,10,11,1,2,12,13,14,15,16/E:(1,2)(15,16)/F:m/E:m/rA:38cCCCCCCCCCCCN+NOOO-HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;;s3s4s8;s5s6;s7s8;s10;s1s11;d1;d2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s12;s13;s12;/rC:;1.7321,.7321,0;-2.2321,1.866,0;-2.5981,3.2321,0;-1.5,-2.5981,0;-.5,-.866,0;.866,1.2321,0;-.866,2.2321,0;-1.7321,2.7321,0;-1,-1.7321,0;0,1.7321,0;-1.866,-1.2321,0;-.5,.866,0;1,0,0;1.7321,-.2679,0;2.5981,1.2321,0;-2.6651,2.116,0;-1.799,1.616,0;-2.4821,1.433,0;-2.3481,3.6651,0;-2.8481,2.799,0;-3.0311,3.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.067,-1.116,0;-.933,-.616,0;.616,.799,0;1.116,1.6651,0;-.616,2.6651,0;-1.116,1.799,0;-1.4821,3.1651,0;-.567,-1.9821,0;.25,2.1651,0;-1.616,-.799,0;-2.116,-1.6651,0;-1,.866,0;-2.299,-.9821,0;
Duplicates	ChEBI188641_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188641_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188641_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188641_p7.sdf