CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32572_p7 (10345)

Formula C₆H₁₄NO₄

MW 164.18

InChIKey NTBYIQWZAVDRHA-YGEPOTBNNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 25

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.87

logP -3.1016

PSA 105.4

MR 38.6065

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.34233

PM7_Total_Energy_ev -2286.8033

PM7_Electronic_Energy_ev -12082.854

PM7_Dipole_Debye 6.46679

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.469

PM7_LUMO_Energy_ev -4.114

PM7_COSMO_Area_square_ang 191.16

PM7_COSMO_Volue_cubic_ang 198.24

PM7_Electron_Affinity_ev 4.114

PM7_Ionization_Energy_ev 14.469

PM7_Energy_Gap_ev 10.355

PM7_Global_Hardness_ev 5.1775

PM7_Global_Softness_ev 0.19314340898116852

PM7_Chemical_Potential_ev -9.2915

PM7_Electronigativity_ev 9.2915

PM7_Back_Donation_Energy_ev -1.294375

PM7_Electrophilicity_ev 8.33722571221632

OPENEYE_Name [(1~{S},2~{R},3~{S},4~{R})-1-formyl-2,3,4-trihydroxy-pentyl]ammonium

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

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

InChI 1/C6H13NO4/c1-3(9)5(10)6(11)4(7)2-8/h2-6,9-11H,7H2,1H3/p+1/fC6H14NO4/h7H/q+1

InChI_3D 1S/C6H13NO4/c1-3(9)5(10)6(11)4(7)2-8/h2-6,9-11H,7H2,1H3/p+1/t3-,4-,5+,6-/m1/s1

AuxInfo 1/1/N:2,1,4,3,6,5,7,8,9,11,10/F:m/rA:25cCCCCCCN+OOOOHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s3;d1;s4;s5;s6;s1;s2;s2;s2;s3;s4;s5;s6;s7;s7;s9;s10;s11;s7;/rC:;2.9641,-2.866,0;-.5,-.866,0;2.0981,-2.366,0;.366,-1.366,0;1.2321,-1.866,0;-1.366,-.366,0;1,0,0;1.5981,-3.2321,0;-.134,-2.2321,0;1.7321,-1,0;-.25,.433,0;3.2141,-2.433,0;2.7141,-3.299,0;3.3971,-3.116,0;-.75,-1.299,0;2.3481,-1.933,0;.616,-.933,0;.9821,-2.299,0;-1.616,-.799,0;-1.116,.067,0;1.8481,-3.6651,0;-.634,-2.2321,0;2.2321,-1,0;-1.799,-.116,0;

Duplicates ChEBI32572_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32572_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32572_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32572_p7.sdf

Formula	C₆H₁₄NO₄
MW	164.18
InChIKey	NTBYIQWZAVDRHA-YGEPOTBNNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	25
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.87
logP	-3.1016
PSA	105.4
MR	38.6065
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.34233
PM7_Total_Energy_ev	-2286.8033
PM7_Electronic_Energy_ev	-12082.854
PM7_Dipole_Debye	6.46679
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.469
PM7_LUMO_Energy_ev	-4.114
PM7_COSMO_Area_square_ang	191.16
PM7_COSMO_Volue_cubic_ang	198.24
PM7_Electron_Affinity_ev	4.114
PM7_Ionization_Energy_ev	14.469
PM7_Energy_Gap_ev	10.355
PM7_Global_Hardness_ev	5.1775
PM7_Global_Softness_ev	0.19314340898116852
PM7_Chemical_Potential_ev	-9.2915
PM7_Electronigativity_ev	9.2915
PM7_Back_Donation_Energy_ev	-1.294375
PM7_Electrophilicity_ev	8.33722571221632
OPENEYE_Name	[(1~{S},2~{R},3~{S},4~{R})-1-formyl-2,3,4-trihydroxy-pentyl]ammonium
SMILES	C(=O)C(C(C(C(C)O)O)O)[NH3+]
Canonical_SMILES	O=C[C@H]([C@H]([C@H]([C@H](O)C)O)O)[NH3+]
InChI	1/C6H13NO4/c1-3(9)5(10)6(11)4(7)2-8/h2-6,9-11H,7H2,1H3/p+1/fC6H14NO4/h7H/q+1
InChI_3D	1S/C6H13NO4/c1-3(9)5(10)6(11)4(7)2-8/h2-6,9-11H,7H2,1H3/p+1/t3-,4-,5+,6-/m1/s1
AuxInfo	1/1/N:2,1,4,3,6,5,7,8,9,11,10/F:m/rA:25cCCCCCCN+OOOOHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s3;d1;s4;s5;s6;s1;s2;s2;s2;s3;s4;s5;s6;s7;s7;s9;s10;s11;s7;/rC:;2.9641,-2.866,0;-.5,-.866,0;2.0981,-2.366,0;.366,-1.366,0;1.2321,-1.866,0;-1.366,-.366,0;1,0,0;1.5981,-3.2321,0;-.134,-2.2321,0;1.7321,-1,0;-.25,.433,0;3.2141,-2.433,0;2.7141,-3.299,0;3.3971,-3.116,0;-.75,-1.299,0;2.3481,-1.933,0;.616,-.933,0;.9821,-2.299,0;-1.616,-.799,0;-1.116,.067,0;1.8481,-3.6651,0;-.634,-2.2321,0;2.2321,-1,0;-1.799,-.116,0;
Duplicates	ChEBI32572_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32572_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32572_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32572_p7.sdf