CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02700_p7 (2978)

Formula C₆H₁₄NO₄

MW 164.18

InChIKey SNDZDGQLFKEBLF-YGEPOTBNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 25

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.12

logP -2.9426

PSA 97.56

MR 37.3775

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.86438

PM7_Total_Energy_ev -2286.81669

PM7_Electronic_Energy_ev -12335.35383

PM7_Dipole_Debye 12.11893

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.354

PM7_LUMO_Energy_ev -4.081

PM7_COSMO_Area_square_ang 186.26

PM7_COSMO_Volue_cubic_ang 193.69

PM7_Electron_Affinity_ev 4.081

PM7_Ionization_Energy_ev 13.354

PM7_Energy_Gap_ev 9.273

PM7_Global_Hardness_ev 4.6365

PM7_Global_Softness_ev 0.21567993098242208

PM7_Chemical_Potential_ev -8.7175

PM7_Electronigativity_ev 8.7175

PM7_Back_Donation_Energy_ev -1.159125

PM7_Electrophilicity_ev 8.195277283511269

OPENEYE_Name [(2~{S},3~{R},5~{S},6~{R})-2,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]ammonium

SMILES C1C(C(OC(C1O)CO)O)[NH3+]

Canonical_SMILES OC[C@H]1O[C@H](O)[C@@H](C[C@@H]1O)[NH3+]

InChI 1/C6H13NO4/c7-3-1-4(9)5(2-8)11-6(3)10/h3-6,8-10H,1-2,7H2/p+1/fC6H14NO4/h7H/q+1

InChI_3D 1S/C6H13NO4/c7-3-1-4(9)5(2-8)11-6(3)10/h3-6,8-10H,1-2,7H2/p+1/t3-,4+,5-,6+/m1/s1

AuxInfo 1/1/N:1,6,2,3,4,5,7,11,9,10,8/F:m/rA:25cCCCCCCN+OOOOHHHHHHHHHHHHHH/rB:s1;s1;s3;s2;s4;s2;s4s5;s3;s5;s6;s1;s1;s2;s3;s4;s5;s6;s6;s7;s7;s9;s10;s11;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;1.4725,3.1448,0;-1.4629,-1.1481,0;0,2.0104,0;2.5912,.7997,0;-2.5903,1.1954,0;1.8182,4.0831,0;.321,-.3833,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;1.0033,3.3177,0;1.9417,2.9719,0;-.9927,-1.3182,0;-1.633,-1.6183,0;2.9122,.4164,0;-2.9125,1.5778,0;1.4983,4.4674,0;-1.933,-.978,0;

Duplicates DB02700_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02700_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02700_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02700_p7.sdf

Formula	C₆H₁₄NO₄
MW	164.18
InChIKey	SNDZDGQLFKEBLF-YGEPOTBNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	25
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.12
logP	-2.9426
PSA	97.56
MR	37.3775
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.86438
PM7_Total_Energy_ev	-2286.81669
PM7_Electronic_Energy_ev	-12335.35383
PM7_Dipole_Debye	12.11893
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.354
PM7_LUMO_Energy_ev	-4.081
PM7_COSMO_Area_square_ang	186.26
PM7_COSMO_Volue_cubic_ang	193.69
PM7_Electron_Affinity_ev	4.081
PM7_Ionization_Energy_ev	13.354
PM7_Energy_Gap_ev	9.273
PM7_Global_Hardness_ev	4.6365
PM7_Global_Softness_ev	0.21567993098242208
PM7_Chemical_Potential_ev	-8.7175
PM7_Electronigativity_ev	8.7175
PM7_Back_Donation_Energy_ev	-1.159125
PM7_Electrophilicity_ev	8.195277283511269
OPENEYE_Name	[(2~{S},3~{R},5~{S},6~{R})-2,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]ammonium
SMILES	C1C(C(OC(C1O)CO)O)[NH3+]
Canonical_SMILES	OC[C@H]1O[C@H](O)[C@@H](C[C@@H]1O)[NH3+]
InChI	1/C6H13NO4/c7-3-1-4(9)5(2-8)11-6(3)10/h3-6,8-10H,1-2,7H2/p+1/fC6H14NO4/h7H/q+1
InChI_3D	1S/C6H13NO4/c7-3-1-4(9)5(2-8)11-6(3)10/h3-6,8-10H,1-2,7H2/p+1/t3-,4+,5-,6+/m1/s1
AuxInfo	1/1/N:1,6,2,3,4,5,7,11,9,10,8/F:m/rA:25cCCCCCCN+OOOOHHHHHHHHHHHHHH/rB:s1;s1;s3;s2;s4;s2;s4s5;s3;s5;s6;s1;s1;s2;s3;s4;s5;s6;s6;s7;s7;s9;s10;s11;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;1.4725,3.1448,0;-1.4629,-1.1481,0;0,2.0104,0;2.5912,.7997,0;-2.5903,1.1954,0;1.8182,4.0831,0;.321,-.3833,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;1.0033,3.3177,0;1.9417,2.9719,0;-.9927,-1.3182,0;-1.633,-1.6183,0;2.9122,.4164,0;-2.9125,1.5778,0;1.4983,4.4674,0;-1.933,-.978,0;
Duplicates	DB02700_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02700_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02700_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02700_p7.sdf