CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178213_p7 (94350)

Formula C₈H₁₆NO₄

MW 190.22

InChIKey GZDWTPRPLBRISA-ZONWUMTBNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 5

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.83

logP -1.9824

PSA 85.36

MR 48.8009

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.3182

PM7_Total_Energy_ev -2559.45383

PM7_Electronic_Energy_ev -15875.00643

PM7_Dipole_Debye 5.74901

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.553

PM7_LUMO_Energy_ev -4.243

PM7_COSMO_Area_square_ang 198.11

PM7_COSMO_Volue_cubic_ang 223.55

PM7_Electron_Affinity_ev 4.243

PM7_Ionization_Energy_ev 14.553

PM7_Energy_Gap_ev 10.31

PM7_Global_Hardness_ev 5.155

PM7_Global_Softness_ev 0.19398642095053345

PM7_Chemical_Potential_ev -9.398

PM7_Electronigativity_ev 9.398

PM7_Back_Donation_Energy_ev -1.28875

PM7_Electrophilicity_ev 8.56667352085354

OPENEYE_Name (1~{R},2~{S},3~{R},4~{S},5~{R},8~{S})-8-methyl-8-azoniabicyclo[3.2.1]octane-1,2,3,4-tetrol

SMILES C1CC2(C(C(C(C1[NH+]2C)O)O)O)O

Canonical_SMILES O[C@@H]1[C@@H](O)[C@H]2CC[C@@]([C@H]1O)([N@H+]2C)O

InChI 1/C8H15NO4/c1-9-4-2-3-8(9,13)7(12)6(11)5(4)10/h4-7,10-13H,2-3H2,1H3/p+1/fC8H16NO4/h9H/q+1

InChI_3D 1S/C8H15NO4/c1-9-4-2-3-8(9,13)7(12)6(11)5(4)10/h4-7,10-13H,2-3H2,1H3/p+1/t4-,5+,6-,7+,8-/m1/s1

AuxInfo 1/1/N:8,1,2,3,4,5,6,7,9,10,11,12,13/F:m/rA:29cCCCCCCCCN+OOOOHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s4;s5;s2s6;;s3s7s8;s4;s5;s6;s7;s1;s1;s2;s2;s3;s4;s5;s6;s8;s8;s8;s10;s11;s12;s13;s9;/rC:-3.2953,1.6952,0;-3.668,.7672,0;-1.6002,2.4331,0;-.3508,1.7098,0;;-.8184,.9864,0;-2.1336,1.3957,0;-1.1924,4.4541,0;-1.9728,3.8288,0;-.0721,2.6702,0;-.4952,-.8688,0;-.9801,-.0004,0;-2.0901,.3966,0;-3.7918,1.7539,0;-3.3682,2.1899,0;-3.6023,.2715,0;-4.1641,.8295,0;-1.2032,2.7371,0;.1488,1.6898,0;.4938,-.0786,0;-1.2438,.7236,0;-1.5051,4.8443,0;-.8798,4.0639,0;-.8022,4.7668,0;.4134,2.7896,0;-.2428,-1.3004,0;-1.4479,-.1771,0;-2.5118,.128,0;-2.4162,4.06,0;

Duplicates ChEBI178213_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178213_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178213_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178213_p7.sdf

Formula	C₈H₁₆NO₄
MW	190.22
InChIKey	GZDWTPRPLBRISA-ZONWUMTBNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	5
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.83
logP	-1.9824
PSA	85.36
MR	48.8009
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.3182
PM7_Total_Energy_ev	-2559.45383
PM7_Electronic_Energy_ev	-15875.00643
PM7_Dipole_Debye	5.74901
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.553
PM7_LUMO_Energy_ev	-4.243
PM7_COSMO_Area_square_ang	198.11
PM7_COSMO_Volue_cubic_ang	223.55
PM7_Electron_Affinity_ev	4.243
PM7_Ionization_Energy_ev	14.553
PM7_Energy_Gap_ev	10.31
PM7_Global_Hardness_ev	5.155
PM7_Global_Softness_ev	0.19398642095053345
PM7_Chemical_Potential_ev	-9.398
PM7_Electronigativity_ev	9.398
PM7_Back_Donation_Energy_ev	-1.28875
PM7_Electrophilicity_ev	8.56667352085354
OPENEYE_Name	(1~{R},2~{S},3~{R},4~{S},5~{R},8~{S})-8-methyl-8-azoniabicyclo[3.2.1]octane-1,2,3,4-tetrol
SMILES	C1CC2(C(C(C(C1[NH+]2C)O)O)O)O
Canonical_SMILES	O[C@@H]1[C@@H](O)[C@H]2CC[C@@]([C@H]1O)([N@H+]2C)O
InChI	1/C8H15NO4/c1-9-4-2-3-8(9,13)7(12)6(11)5(4)10/h4-7,10-13H,2-3H2,1H3/p+1/fC8H16NO4/h9H/q+1
InChI_3D	1S/C8H15NO4/c1-9-4-2-3-8(9,13)7(12)6(11)5(4)10/h4-7,10-13H,2-3H2,1H3/p+1/t4-,5+,6-,7+,8-/m1/s1
AuxInfo	1/1/N:8,1,2,3,4,5,6,7,9,10,11,12,13/F:m/rA:29cCCCCCCCCN+OOOOHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s4;s5;s2s6;;s3s7s8;s4;s5;s6;s7;s1;s1;s2;s2;s3;s4;s5;s6;s8;s8;s8;s10;s11;s12;s13;s9;/rC:-3.2953,1.6952,0;-3.668,.7672,0;-1.6002,2.4331,0;-.3508,1.7098,0;;-.8184,.9864,0;-2.1336,1.3957,0;-1.1924,4.4541,0;-1.9728,3.8288,0;-.0721,2.6702,0;-.4952,-.8688,0;-.9801,-.0004,0;-2.0901,.3966,0;-3.7918,1.7539,0;-3.3682,2.1899,0;-3.6023,.2715,0;-4.1641,.8295,0;-1.2032,2.7371,0;.1488,1.6898,0;.4938,-.0786,0;-1.2438,.7236,0;-1.5051,4.8443,0;-.8798,4.0639,0;-.8022,4.7668,0;.4134,2.7896,0;-.2428,-1.3004,0;-1.4479,-.1771,0;-2.5118,.128,0;-2.4162,4.06,0;
Duplicates	ChEBI178213_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178213_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178213_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178213_p7.sdf