CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31704_m1 (9696)

Formula C₇H₁₈NO₅

MW 196.22

InChIKey MBBZMMPHUWSWHV-ANFRCAKXNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 6

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP -2.82

logP -4.3845

PSA 117.76

MR 45.6314

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.91231

PM7_Total_Energy_ev -2759.31204

PM7_Electronic_Energy_ev -15882.42934

PM7_Dipole_Debye 12.54251

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.443

PM7_LUMO_Energy_ev -4.037

PM7_COSMO_Area_square_ang 228.9

PM7_COSMO_Volue_cubic_ang 243.23

PM7_Electron_Affinity_ev 4.037

PM7_Ionization_Energy_ev 13.443

PM7_Energy_Gap_ev 9.406

PM7_Global_Hardness_ev 4.703

PM7_Global_Softness_ev 0.212630236019562

PM7_Chemical_Potential_ev -8.74

PM7_Electronigativity_ev 8.74

PM7_Back_Donation_Energy_ev -1.17575

PM7_Electrophilicity_ev 8.121156708483946

OPENEYE_Name methyl-[(2~{S},3~{R},4~{R},5~{R})-2,3,4,5,6-pentahydroxyhexyl]ammonium

SMILES C[NH2+]CC(C(C(C(CO)O)O)O)O

Canonical_SMILES C[NH2+]C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O

InChI 1/C7H17NO5/c1-8-2-4(10)6(12)7(13)5(11)3-9/h4-13H,2-3H2,1H3/p+1/fC7H18NO5/h8H/q+1

InChI_3D 1S/C7H17NO5/c1-8-2-4(10)6(12)7(13)5(11)3-9/h4-13H,2-3H2,1H3/p+1/t4-,5+,6+,7+/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13/F:m/rA:31cCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s5s6;s1s2;s3;s4;s5;s6;s7;s1;s1;s1;s2;s2;s3;s3;s4;s5;s6;s7;s8;s8;s9;s10;s11;s12;s13;/rC:;0,2,0;0,7,0;0,3,0;0,6,0;0,4,0;0,5,0;0,1,0;0,8,0;-1,3,0;1,6,0;1,4,0;-1,5,0;.5,0,0;0,-.5,0;-.5,0,0;.5,2,0;-.5,2,0;-.5,7,0;.5,7,0;.5,3,0;-.5,6,0;-.5,4,0;.5,5,0;-.5,1,0;.5,1,0;-.433,8.25,0;-1.25,2.567,0;1.25,6.433,0;1.25,3.567,0;-1.25,5.433,0;

Duplicates ChEBI31704_m1;ChEBI31704_m2;ChEBI31714_m2_p7;ChEBI31797_m3_p7;ChEBI31797_m4_p7;ChEBI31812_m2;ChEBI31813_m4_p7;ChEBI59732_p7;ChEBI64311_m2_p7;ChEBI64311_m3_p7;ChEBI73727_m2_p7;ChEBI76144_m1_p7;ChEBI79345_m2_p7;ChEBI94822_m2_s0_p7;ChEBI95217_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31704_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31704_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31704_m1.sdf

Formula	C₇H₁₈NO₅
MW	196.22
InChIKey	MBBZMMPHUWSWHV-ANFRCAKXNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	6
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	-2.82
logP	-4.3845
PSA	117.76
MR	45.6314
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.91231
PM7_Total_Energy_ev	-2759.31204
PM7_Electronic_Energy_ev	-15882.42934
PM7_Dipole_Debye	12.54251
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.443
PM7_LUMO_Energy_ev	-4.037
PM7_COSMO_Area_square_ang	228.9
PM7_COSMO_Volue_cubic_ang	243.23
PM7_Electron_Affinity_ev	4.037
PM7_Ionization_Energy_ev	13.443
PM7_Energy_Gap_ev	9.406
PM7_Global_Hardness_ev	4.703
PM7_Global_Softness_ev	0.212630236019562
PM7_Chemical_Potential_ev	-8.74
PM7_Electronigativity_ev	8.74
PM7_Back_Donation_Energy_ev	-1.17575
PM7_Electrophilicity_ev	8.121156708483946
OPENEYE_Name	methyl-[(2~{S},3~{R},4~{R},5~{R})-2,3,4,5,6-pentahydroxyhexyl]ammonium
SMILES	C[NH2+]CC(C(C(C(CO)O)O)O)O
Canonical_SMILES	C[NH2+]C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O
InChI	1/C7H17NO5/c1-8-2-4(10)6(12)7(13)5(11)3-9/h4-13H,2-3H2,1H3/p+1/fC7H18NO5/h8H/q+1
InChI_3D	1S/C7H17NO5/c1-8-2-4(10)6(12)7(13)5(11)3-9/h4-13H,2-3H2,1H3/p+1/t4-,5+,6+,7+/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13/F:m/rA:31cCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s5s6;s1s2;s3;s4;s5;s6;s7;s1;s1;s1;s2;s2;s3;s3;s4;s5;s6;s7;s8;s8;s9;s10;s11;s12;s13;/rC:;0,2,0;0,7,0;0,3,0;0,6,0;0,4,0;0,5,0;0,1,0;0,8,0;-1,3,0;1,6,0;1,4,0;-1,5,0;.5,0,0;0,-.5,0;-.5,0,0;.5,2,0;-.5,2,0;-.5,7,0;.5,7,0;.5,3,0;-.5,6,0;-.5,4,0;.5,5,0;-.5,1,0;.5,1,0;-.433,8.25,0;-1.25,2.567,0;1.25,6.433,0;1.25,3.567,0;-1.25,5.433,0;
Duplicates	ChEBI31704_m1;ChEBI31704_m2;ChEBI31714_m2_p7;ChEBI31797_m3_p7;ChEBI31797_m4_p7;ChEBI31812_m2;ChEBI31813_m4_p7;ChEBI59732_p7;ChEBI64311_m2_p7;ChEBI64311_m3_p7;ChEBI73727_m2_p7;ChEBI76144_m1_p7;ChEBI79345_m2_p7;ChEBI94822_m2_s0_p7;ChEBI95217_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31704_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31704_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31704_m1.sdf