CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15786_s0_p0 (5173)

Formula C₉H₂₁N₂O₃

MW 205.28

InChIKey ZRJHLGYVUCPZNH-PNAQSVDZNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 34

Rotat_Bonds 8

Unbranched_Chain 3

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 -2.95

logP -0.0541

PSA 83.55

MR 53.3924

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.42965

PM7_Total_Energy_ev -2641.29745

PM7_Electronic_Energy_ev -16425.56618

PM7_Dipole_Debye 13.74301

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.764

PM7_LUMO_Energy_ev -4.123

PM7_COSMO_Area_square_ang 254.34

PM7_COSMO_Volue_cubic_ang 276.1

PM7_Electron_Affinity_ev 4.123

PM7_Ionization_Energy_ev 12.764

PM7_Energy_Gap_ev 8.641

PM7_Global_Hardness_ev 4.3205

PM7_Global_Softness_ev 0.23145469274389538

PM7_Chemical_Potential_ev -8.4435

PM7_Electronigativity_ev 8.4435

PM7_Back_Donation_Energy_ev -1.080125

PM7_Electrophilicity_ev 8.25051408980442

OPENEYE_Name [(4~{R},5~{S})-5-amino-5-carboxy-4-hydroxy-pentyl]-trimethyl-ammonium

SMILES C(=O)(C(C(CCC[N+](C)(C)C)O)N)O

Canonical_SMILES O[C@@H]([C@@H](C(=O)O)N)CCC[N+](C)(C)C

InChI 1/C9H20N2O3/c1-11(2,3)6-4-5-7(12)8(10)9(13)14/h7-8,12H,4-6,10H2,1-3H3/p+1/fC9H21N2O3/h13H/q+1

InChI_3D 1S/C9H20N2O3/c1-11(2,3)6-4-5-7(12)8(10)9(13)14/h7-8,12H,4-6,10H2,1-3H3/p+1/t7-,8+/m1/s1

AuxInfo 1/1/N:2,3,4,5,6,7,9,8,1,10,11,14,12,13/E:(1,2,3)(13,14)/F:2,3,4,5,6,7,9,8,1,10,11,14,13,12/E:(1,2,3)/CRV:11+1,14-1/rA:35cCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1;s6s8;s8;s2s3s4s7;d1;s1;s9;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s13;s14;/rC:;4.6962,-3.866,0;4.3301,-2.5,0;3.3301,-4.2321,0;2.0981,-2.366,0;1.2321,-1.866,0;2.9641,-2.866,0;-.5,-.866,0;.366,-1.366,0;-1,-1.7321,0;3.8301,-3.366,0;1,0,0;-.5,.866,0;-.134,-2.2321,0;4.9462,-3.433,0;4.4462,-4.299,0;5.1292,-4.116,0;3.8971,-2.25,0;4.7631,-2.75,0;4.5801,-2.067,0;2.8971,-3.9821,0;3.7631,-4.4821,0;3.0801,-4.6651,0;1.8481,-2.799,0;2.3481,-1.933,0;.9821,-2.299,0;1.4821,-1.433,0;2.7141,-3.299,0;3.2141,-2.433,0;-.933,-.616,0;.616,-.933,0;-1.5,-1.7321,0;-.75,-2.1651,0;-.25,1.299,0;.116,-2.6651,0;

Duplicates ChEBI15786_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15786_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15786_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15786_s0_p0.sdf

Formula	C₉H₂₁N₂O₃
MW	205.28
InChIKey	ZRJHLGYVUCPZNH-PNAQSVDZNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	34
Rotat_Bonds	8
Unbranched_Chain	3
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	-2.95
logP	-0.0541
PSA	83.55
MR	53.3924
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.42965
PM7_Total_Energy_ev	-2641.29745
PM7_Electronic_Energy_ev	-16425.56618
PM7_Dipole_Debye	13.74301
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.764
PM7_LUMO_Energy_ev	-4.123
PM7_COSMO_Area_square_ang	254.34
PM7_COSMO_Volue_cubic_ang	276.1
PM7_Electron_Affinity_ev	4.123
PM7_Ionization_Energy_ev	12.764
PM7_Energy_Gap_ev	8.641
PM7_Global_Hardness_ev	4.3205
PM7_Global_Softness_ev	0.23145469274389538
PM7_Chemical_Potential_ev	-8.4435
PM7_Electronigativity_ev	8.4435
PM7_Back_Donation_Energy_ev	-1.080125
PM7_Electrophilicity_ev	8.25051408980442
OPENEYE_Name	[(4~{R},5~{S})-5-amino-5-carboxy-4-hydroxy-pentyl]-trimethyl-ammonium
SMILES	C(=O)(C(C(CCC[N+](C)(C)C)O)N)O
Canonical_SMILES	O[C@@H]([C@@H](C(=O)O)N)CCC[N+](C)(C)C
InChI	1/C9H20N2O3/c1-11(2,3)6-4-5-7(12)8(10)9(13)14/h7-8,12H,4-6,10H2,1-3H3/p+1/fC9H21N2O3/h13H/q+1
InChI_3D	1S/C9H20N2O3/c1-11(2,3)6-4-5-7(12)8(10)9(13)14/h7-8,12H,4-6,10H2,1-3H3/p+1/t7-,8+/m1/s1
AuxInfo	1/1/N:2,3,4,5,6,7,9,8,1,10,11,14,12,13/E:(1,2,3)(13,14)/F:2,3,4,5,6,7,9,8,1,10,11,14,13,12/E:(1,2,3)/CRV:11+1,14-1/rA:35cCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1;s6s8;s8;s2s3s4s7;d1;s1;s9;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s13;s14;/rC:;4.6962,-3.866,0;4.3301,-2.5,0;3.3301,-4.2321,0;2.0981,-2.366,0;1.2321,-1.866,0;2.9641,-2.866,0;-.5,-.866,0;.366,-1.366,0;-1,-1.7321,0;3.8301,-3.366,0;1,0,0;-.5,.866,0;-.134,-2.2321,0;4.9462,-3.433,0;4.4462,-4.299,0;5.1292,-4.116,0;3.8971,-2.25,0;4.7631,-2.75,0;4.5801,-2.067,0;2.8971,-3.9821,0;3.7631,-4.4821,0;3.0801,-4.6651,0;1.8481,-2.799,0;2.3481,-1.933,0;.9821,-2.299,0;1.4821,-1.433,0;2.7141,-3.299,0;3.2141,-2.433,0;-.933,-.616,0;.616,-.933,0;-1.5,-1.7321,0;-.75,-2.1651,0;-.25,1.299,0;.116,-2.6651,0;
Duplicates	ChEBI15786_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15786_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15786_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15786_s0_p0.sdf