CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3925_p0 (1563)

Formula C₈H₁₃NO₃

MW 171.2

InChIKey VMWCRDCGNVMCGJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.39

logP -1.7374

PSA 63.93

MR 46.1644

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.55505

PM7_Total_Energy_ev -2229.34539

PM7_Electronic_Energy_ev -12545.47246

PM7_Dipole_Debye 1.5742

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.14

PM7_LUMO_Energy_ev 0.737

PM7_COSMO_Area_square_ang 190.38

PM7_COSMO_Volue_cubic_ang 201.21

PM7_Electron_Affinity_ev -0.737

PM7_Ionization_Energy_ev 9.14

PM7_Energy_Gap_ev 9.877

PM7_Global_Hardness_ev 4.9385

PM7_Global_Softness_ev 0.2024906348081401

PM7_Chemical_Potential_ev -4.2015

PM7_Electronigativity_ev 4.2015

PM7_Back_Donation_Energy_ev -1.234625

PM7_Electrophilicity_ev 1.7872433178090514

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

SMILES C1=C(C2C(C(CN2C1)O)O)CO

Canonical_SMILES OCC1=CCN2[C@H]1[C@H](O)[C@@H](C2)O

InChI 1/C8H13NO3/c10-4-5-1-2-9-3-6(11)8(12)7(5)9/h1,6-8,10-12H,2-4H2

InChI_3D 1S/C8H13NO3/c10-4-5-1-2-9-3-6(11)8(12)7(5)9/h1,6-8,10-12H,2-4H2/t6-,7-,8-/m1/s1

AuxInfo 1/0/N:1,3,4,8,2,6,5,7,9,12,10,11/rA:25cCCCCCCCCNOOOHHHHHHHHHHHHH/rB:d1;s1;;s2;s4;s5s6;s2;s3s4s5;s6;s7;s8;s1;s3;s3;s4;s4;s5;s6;s7;s8;s8;s10;s11;s12;/rC:;.5841,.8125,0;.5923,-.8064,0;2.4945,-.7973,0;1.5372,.508,0;3.079,.0148,0;2.4872,.8214,0;.2704,1.762,0;1.5417,-.4924,0;4.3741,1.1917,0;1.7681,2.4168,0;-.0434,2.7115,0;-.5,-.0026,0;.7981,-1.2621,0;.1606,-1.0587,0;2.9286,-1.0454,0;2.2932,-1.255,0;1.5348,1.008,0;3.4521,-.3181,0;2.9191,1.0734,0;-.2044,1.6051,0;.7451,1.9189,0;4.8503,1.0394,0;2.0602,2.8227,0;-.533,2.813,0;

Duplicates ChEBI3925_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3925_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3925_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3925_p0.sdf

Formula	C₈H₁₃NO₃
MW	171.2
InChIKey	VMWCRDCGNVMCGJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.39
logP	-1.7374
PSA	63.93
MR	46.1644
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.55505
PM7_Total_Energy_ev	-2229.34539
PM7_Electronic_Energy_ev	-12545.47246
PM7_Dipole_Debye	1.5742
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.14
PM7_LUMO_Energy_ev	0.737
PM7_COSMO_Area_square_ang	190.38
PM7_COSMO_Volue_cubic_ang	201.21
PM7_Electron_Affinity_ev	-0.737
PM7_Ionization_Energy_ev	9.14
PM7_Energy_Gap_ev	9.877
PM7_Global_Hardness_ev	4.9385
PM7_Global_Softness_ev	0.2024906348081401
PM7_Chemical_Potential_ev	-4.2015
PM7_Electronigativity_ev	4.2015
PM7_Back_Donation_Energy_ev	-1.234625
PM7_Electrophilicity_ev	1.7872433178090514
OPENEYE_Name	(1~{S},2~{R},4~{S},8~{R})-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1~{H}-pyrrolizine-1,2-diol
SMILES	C1=C(C2C(C(CN2C1)O)O)CO
Canonical_SMILES	OCC1=CCN2[C@H]1[C@H](O)[C@@H](C2)O
InChI	1/C8H13NO3/c10-4-5-1-2-9-3-6(11)8(12)7(5)9/h1,6-8,10-12H,2-4H2
InChI_3D	1S/C8H13NO3/c10-4-5-1-2-9-3-6(11)8(12)7(5)9/h1,6-8,10-12H,2-4H2/t6-,7-,8-/m1/s1
AuxInfo	1/0/N:1,3,4,8,2,6,5,7,9,12,10,11/rA:25cCCCCCCCCNOOOHHHHHHHHHHHHH/rB:d1;s1;;s2;s4;s5s6;s2;s3s4s5;s6;s7;s8;s1;s3;s3;s4;s4;s5;s6;s7;s8;s8;s10;s11;s12;/rC:;.5841,.8125,0;.5923,-.8064,0;2.4945,-.7973,0;1.5372,.508,0;3.079,.0148,0;2.4872,.8214,0;.2704,1.762,0;1.5417,-.4924,0;4.3741,1.1917,0;1.7681,2.4168,0;-.0434,2.7115,0;-.5,-.0026,0;.7981,-1.2621,0;.1606,-1.0587,0;2.9286,-1.0454,0;2.2932,-1.255,0;1.5348,1.008,0;3.4521,-.3181,0;2.9191,1.0734,0;-.2044,1.6051,0;.7451,1.9189,0;4.8503,1.0394,0;2.0602,2.8227,0;-.533,2.813,0;
Duplicates	ChEBI3925_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3925_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3925_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3925_p0.sdf