CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2568_p7 (675)

Formula C₈H₁₆NO₄

MW 190.22

InChIKey AIQMLBKBQCVDEY-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 5

Unbranched_Chain 2

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 -2.61

logP -2.33

PSA 85.36

MR 48.7629

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.39375

PM7_Total_Energy_ev -2559.48285

PM7_Electronic_Energy_ev -15617.33228

PM7_Dipole_Debye 2.48584

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.454

PM7_LUMO_Energy_ev -3.818

PM7_COSMO_Area_square_ang 201.98

PM7_COSMO_Volue_cubic_ang 224.35

PM7_Electron_Affinity_ev 3.818

PM7_Ionization_Energy_ev 14.454

PM7_Energy_Gap_ev 10.636

PM7_Global_Hardness_ev 5.318

PM7_Global_Softness_ev 0.188040616773223

PM7_Chemical_Potential_ev -9.136

PM7_Electronigativity_ev 9.136

PM7_Back_Donation_Energy_ev -1.3295

PM7_Electrophilicity_ev 7.8475456938698755

OPENEYE_Name (1~{R},2~{R},3~{R},4~{R},7~{S},8~{S})-3-(hydroxymethyl)-1,2,3,4,5,6,7,8-octahydropyrrolizin-4-ium-1,2,7-triol

SMILES C1C[NH+]2C(C1O)C(C(C2CO)O)O

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

InChI 1/C8H15NO4/c10-3-4-7(12)8(13)6-5(11)1-2-9(4)6/h4-8,10-13H,1-3H2/p+1/fC8H16NO4/h9H/q+1

InChI_3D 1S/C8H15NO4/c10-3-4-7(12)8(13)6-5(11)1-2-9(4)6/h4-8,10-13H,1-3H2/p+1/t4-,5+,6+,7-,8-/m1/s1

AuxInfo 1/1/N:1,2,8,7,4,3,6,5,9,13,10,12,11/F:m/rA:29cCCCCCCCCN+OOOOHHHHHHHHHHHHHHHH/rB:s1;;s1s3;s3;s5;s6;s7;s2s3s7;s4;s5;s6;s8;s1;s1;s2;s2;s3;s4;s5;s6;s7;s8;s8;s10;s11;s12;s13;s9;/rC:;.5923,-.8064,0;1.5372,.508,0;.5841,.8125,0;2.4872,.8214,0;3.079,.0148,0;2.4945,-.7973,0;1.7898,-2.3992,0;1.5417,-.4924,0;-.9358,1.6799,0;1.7681,2.4168,0;4.3741,1.1917,0;1.3872,-3.3145,0;-.3698,-.3365,0;-.3733,.3327,0;.7981,-1.2621,0;.1606,-1.0587,0;1.5348,1.008,0;.7852,1.2703,0;2.9191,1.0734,0;3.4521,-.3181,0;2.9286,-1.0454,0;2.2475,-2.6005,0;1.3322,-2.1978,0;-.9383,2.1799,0;2.0602,2.8227,0;4.8503,1.0394,0;1.6829,-3.7177,0;1.1358,-.2005,0;

Duplicates ChEBI2568_p7;ChEBI2931_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2568_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2568_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2568_p7.sdf

Formula	C₈H₁₆NO₄
MW	190.22
InChIKey	AIQMLBKBQCVDEY-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	5
Unbranched_Chain	2
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	-2.61
logP	-2.33
PSA	85.36
MR	48.7629
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.39375
PM7_Total_Energy_ev	-2559.48285
PM7_Electronic_Energy_ev	-15617.33228
PM7_Dipole_Debye	2.48584
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.454
PM7_LUMO_Energy_ev	-3.818
PM7_COSMO_Area_square_ang	201.98
PM7_COSMO_Volue_cubic_ang	224.35
PM7_Electron_Affinity_ev	3.818
PM7_Ionization_Energy_ev	14.454
PM7_Energy_Gap_ev	10.636
PM7_Global_Hardness_ev	5.318
PM7_Global_Softness_ev	0.188040616773223
PM7_Chemical_Potential_ev	-9.136
PM7_Electronigativity_ev	9.136
PM7_Back_Donation_Energy_ev	-1.3295
PM7_Electrophilicity_ev	7.8475456938698755
OPENEYE_Name	(1~{R},2~{R},3~{R},4~{R},7~{S},8~{S})-3-(hydroxymethyl)-1,2,3,4,5,6,7,8-octahydropyrrolizin-4-ium-1,2,7-triol
SMILES	C1C[NH+]2C(C1O)C(C(C2CO)O)O
Canonical_SMILES	OC[C@@H]1[C@@H](O)[C@@H]([C@H]2[N@@H+]1CC[C@@H]2O)O
InChI	1/C8H15NO4/c10-3-4-7(12)8(13)6-5(11)1-2-9(4)6/h4-8,10-13H,1-3H2/p+1/fC8H16NO4/h9H/q+1
InChI_3D	1S/C8H15NO4/c10-3-4-7(12)8(13)6-5(11)1-2-9(4)6/h4-8,10-13H,1-3H2/p+1/t4-,5+,6+,7-,8-/m1/s1
AuxInfo	1/1/N:1,2,8,7,4,3,6,5,9,13,10,12,11/F:m/rA:29cCCCCCCCCN+OOOOHHHHHHHHHHHHHHHH/rB:s1;;s1s3;s3;s5;s6;s7;s2s3s7;s4;s5;s6;s8;s1;s1;s2;s2;s3;s4;s5;s6;s7;s8;s8;s10;s11;s12;s13;s9;/rC:;.5923,-.8064,0;1.5372,.508,0;.5841,.8125,0;2.4872,.8214,0;3.079,.0148,0;2.4945,-.7973,0;1.7898,-2.3992,0;1.5417,-.4924,0;-.9358,1.6799,0;1.7681,2.4168,0;4.3741,1.1917,0;1.3872,-3.3145,0;-.3698,-.3365,0;-.3733,.3327,0;.7981,-1.2621,0;.1606,-1.0587,0;1.5348,1.008,0;.7852,1.2703,0;2.9191,1.0734,0;3.4521,-.3181,0;2.9286,-1.0454,0;2.2475,-2.6005,0;1.3322,-2.1978,0;-.9383,2.1799,0;2.0602,2.8227,0;4.8503,1.0394,0;1.6829,-3.7177,0;1.1358,-.2005,0;
Duplicates	ChEBI2568_p7;ChEBI2931_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2568_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2568_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2568_p7.sdf