CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32573_p7 (10347)

Formula C₆H₁₆N₂O₂

MW 148.2

InChIKey XKZCTFCTOCLUJR-LHMAQUGHNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 26

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.57

logP -2.8212

PSA 92.58

MR 40.248

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 281.19993

PM7_Total_Energy_ev -1899.72477

PM7_Electronic_Energy_ev -10122.05211

PM7_Dipole_Debye 5.31392

PM7_Point_Group C1

PM7_HOMO_Energy_ev -17.7

PM7_LUMO_Energy_ev -7.088

PM7_COSMO_Area_square_ang 196.29

PM7_COSMO_Volue_cubic_ang 199.18

PM7_Electron_Affinity_ev 7.088

PM7_Ionization_Energy_ev 17.7

PM7_Energy_Gap_ev 10.612

PM7_Global_Hardness_ev 5.306

PM7_Global_Softness_ev 0.18846588767433095

PM7_Chemical_Potential_ev -12.394

PM7_Electronigativity_ev 12.394

PM7_Back_Donation_Energy_ev -1.3265

PM7_Electrophilicity_ev 14.47523897474557

OPENEYE_Name [(1~{R},4~{S})-5-azaniumyl-1-formyl-4-hydroxy-pentyl]ammonium

SMILES C(=O)C(CCC(C[NH3+])O)[NH3+]

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

InChI 1/C6H14N2O2/c7-3-6(10)2-1-5(8)4-9/h4-6,10H,1-3,7-8H2/p+2/fC6H16N2O2/h7-8H/q+2

InChI_3D 1S/C6H14N2O2/c7-3-6(10)2-1-5(8)4-9/h4-6,10H,1-3,7-8H2/p+2/t5-,6+/m1/s1

AuxInfo 1/1/N:2,3,4,1,5,6,7,8,9,10/F:m/rA:26cCCCCCCN+N+OOHHHHHHHHHHHHHHHH/rB:;s2;;s1s2;s3s4;s4;s5;d1;s6;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s10;s7;s8;/rC:;.366,-1.366,0;1.2321,-1.866,0;2.9641,-2.866,0;-.5,-.866,0;2.0981,-2.366,0;3.8301,-3.366,0;-1.366,-.366,0;1,0,0;2.5981,-1.5,0;-.25,.433,0;.116,-1.799,0;.616,-.933,0;1.4821,-1.433,0;.9821,-2.299,0;3.2141,-2.433,0;2.7141,-3.299,0;-.75,-1.299,0;1.8481,-2.799,0;4.0801,-2.933,0;3.5801,-3.799,0;-1.616,-.799,0;-1.116,.067,0;2.3481,-1.067,0;4.2631,-3.616,0;-1.799,-.116,0;

Duplicates ChEBI32573_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32573_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32573_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32573_p7.sdf

Formula	C₆H₁₆N₂O₂
MW	148.2
InChIKey	XKZCTFCTOCLUJR-LHMAQUGHNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	26
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.57
logP	-2.8212
PSA	92.58
MR	40.248
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	281.19993
PM7_Total_Energy_ev	-1899.72477
PM7_Electronic_Energy_ev	-10122.05211
PM7_Dipole_Debye	5.31392
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-17.7
PM7_LUMO_Energy_ev	-7.088
PM7_COSMO_Area_square_ang	196.29
PM7_COSMO_Volue_cubic_ang	199.18
PM7_Electron_Affinity_ev	7.088
PM7_Ionization_Energy_ev	17.7
PM7_Energy_Gap_ev	10.612
PM7_Global_Hardness_ev	5.306
PM7_Global_Softness_ev	0.18846588767433095
PM7_Chemical_Potential_ev	-12.394
PM7_Electronigativity_ev	12.394
PM7_Back_Donation_Energy_ev	-1.3265
PM7_Electrophilicity_ev	14.47523897474557
OPENEYE_Name	[(1~{R},4~{S})-5-azaniumyl-1-formyl-4-hydroxy-pentyl]ammonium
SMILES	C(=O)C(CCC(C[NH3+])O)[NH3+]
Canonical_SMILES	[NH3+]C[C@H](CC[C@H](C=O)[NH3+])O
InChI	1/C6H14N2O2/c7-3-6(10)2-1-5(8)4-9/h4-6,10H,1-3,7-8H2/p+2/fC6H16N2O2/h7-8H/q+2
InChI_3D	1S/C6H14N2O2/c7-3-6(10)2-1-5(8)4-9/h4-6,10H,1-3,7-8H2/p+2/t5-,6+/m1/s1
AuxInfo	1/1/N:2,3,4,1,5,6,7,8,9,10/F:m/rA:26cCCCCCCN+N+OOHHHHHHHHHHHHHHHH/rB:;s2;;s1s2;s3s4;s4;s5;d1;s6;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s10;s7;s8;/rC:;.366,-1.366,0;1.2321,-1.866,0;2.9641,-2.866,0;-.5,-.866,0;2.0981,-2.366,0;3.8301,-3.366,0;-1.366,-.366,0;1,0,0;2.5981,-1.5,0;-.25,.433,0;.116,-1.799,0;.616,-.933,0;1.4821,-1.433,0;.9821,-2.299,0;3.2141,-2.433,0;2.7141,-3.299,0;-.75,-1.299,0;1.8481,-2.799,0;4.0801,-2.933,0;3.5801,-3.799,0;-1.616,-.799,0;-1.116,.067,0;2.3481,-1.067,0;4.2631,-3.616,0;-1.799,-.116,0;
Duplicates	ChEBI32573_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32573_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32573_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32573_p7.sdf