CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2568_p0 (674)

Formula C₈H₁₅NO₄

MW 189.21

InChIKey AIQMLBKBQCVDEY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.61

logP -2.5442

PSA 84.16

MR 47.8002

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.27729

PM7_Total_Energy_ev -2552.26245

PM7_Electronic_Energy_ev -15056.55704

PM7_Dipole_Debye 4.91015

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.379

PM7_LUMO_Energy_ev 1.536

PM7_COSMO_Area_square_ang 202.44

PM7_COSMO_Volue_cubic_ang 219.34

PM7_Electron_Affinity_ev -1.536

PM7_Ionization_Energy_ev 9.379

PM7_Energy_Gap_ev 10.915

PM7_Global_Hardness_ev 5.4575

PM7_Global_Softness_ev 0.1832340815391663

PM7_Chemical_Potential_ev -3.9215

PM7_Electronigativity_ev 3.9215

PM7_Back_Donation_Energy_ev -1.364375

PM7_Electrophilicity_ev 1.4089017178195145

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

SMILES C1CN2C(C1O)C(C(C2CO)O)O

Canonical_SMILES OC[C@@H]1[C@@H](O)[C@@H]([C@H]2N1CC[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

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/t4-,5+,6+,7-,8-/m1/s1

AuxInfo 1/0/N:1,2,8,7,4,3,6,5,9,13,10,12,11/rA:28cCCCCCCCCNOOOOHHHHHHHHHHHHHHH/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;/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;

Duplicates ChEBI2568_p0;ChEBI2931_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2568_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2568_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2568_p0.sdf

Formula	C₈H₁₅NO₄
MW	189.21
InChIKey	AIQMLBKBQCVDEY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.61
logP	-2.5442
PSA	84.16
MR	47.8002
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.27729
PM7_Total_Energy_ev	-2552.26245
PM7_Electronic_Energy_ev	-15056.55704
PM7_Dipole_Debye	4.91015
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.379
PM7_LUMO_Energy_ev	1.536
PM7_COSMO_Area_square_ang	202.44
PM7_COSMO_Volue_cubic_ang	219.34
PM7_Electron_Affinity_ev	-1.536
PM7_Ionization_Energy_ev	9.379
PM7_Energy_Gap_ev	10.915
PM7_Global_Hardness_ev	5.4575
PM7_Global_Softness_ev	0.1832340815391663
PM7_Chemical_Potential_ev	-3.9215
PM7_Electronigativity_ev	3.9215
PM7_Back_Donation_Energy_ev	-1.364375
PM7_Electrophilicity_ev	1.4089017178195145
OPENEYE_Name	(1~{R},2~{R},3~{R},4~{R},7~{S},8~{S})-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1~{H}-pyrrolizine-1,2,7-triol
SMILES	C1CN2C(C1O)C(C(C2CO)O)O
Canonical_SMILES	OC[C@@H]1[C@@H](O)[C@@H]([C@H]2N1CC[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
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/t4-,5+,6+,7-,8-/m1/s1
AuxInfo	1/0/N:1,2,8,7,4,3,6,5,9,13,10,12,11/rA:28cCCCCCCCCNOOOOHHHHHHHHHHHHHHH/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;/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;
Duplicates	ChEBI2568_p0;ChEBI2931_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2568_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2568_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2568_p0.sdf