CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5642_p0 (2413)

Formula C₈H₁₃NO₂

MW 155.2

InChIKey HJSJELVDQOXCHO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.26

logP -0.7082

PSA 43.7

MR 45.0026

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.0453

PM7_Total_Energy_ev -1934.12179

PM7_Electronic_Energy_ev -10672.33194

PM7_Dipole_Debye 4.61537

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.006

PM7_LUMO_Energy_ev 0.603

PM7_COSMO_Area_square_ang 183.66

PM7_COSMO_Volue_cubic_ang 191.39

PM7_Electron_Affinity_ev -0.603

PM7_Ionization_Energy_ev 9.006

PM7_Energy_Gap_ev 9.609

PM7_Global_Hardness_ev 4.8045

PM7_Global_Softness_ev 0.2081382037673015

PM7_Chemical_Potential_ev -4.2015

PM7_Electronigativity_ev 4.2015

PM7_Back_Donation_Energy_ev -1.201125

PM7_Electrophilicity_ev 1.8370904620668123

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

SMILES C1=C(C2C(CCN2C1)O)CO

Canonical_SMILES OCC1=CCN2[C@H]1[C@@H](O)CC2

InChI 1/C8H13NO2/c10-5-6-1-3-9-4-2-7(11)8(6)9/h1,7-8,10-11H,2-5H2

InChI_3D 1S/C8H13NO2/c10-5-6-1-3-9-4-2-7(11)8(6)9/h1,7-8,10-11H,2-5H2/t7-,8+/m0/s1

AuxInfo 1/0/N:1,4,3,5,8,2,7,6,9,11,10/rA:24cCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;;s4;s2;s4s6;s2;s3s5s6;s7;s8;s1;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s10;s11;/rC:;.5841,.8125,0;.5923,-.8064,0;3.079,.0148,0;2.4945,-.7973,0;1.5372,.508,0;2.4872,.8214,0;.2704,1.762,0;1.5417,-.4924,0;1.7681,2.4168,0;-.0434,2.7115,0;-.5,-.0026,0;.7981,-1.2621,0;.1606,-1.0587,0;3.449,.3511,0;3.4521,-.3181,0;2.9286,-1.0454,0;2.2932,-1.255,0;1.5348,1.008,0;2.9191,1.0734,0;-.2044,1.6051,0;.7451,1.9189,0;2.0602,2.8227,0;-.533,2.813,0;

Duplicates ChEBI5642_p0;ChEBI8821_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5642_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5642_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5642_p0.sdf

Formula	C₈H₁₃NO₂
MW	155.2
InChIKey	HJSJELVDQOXCHO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.26
logP	-0.7082
PSA	43.7
MR	45.0026
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.0453
PM7_Total_Energy_ev	-1934.12179
PM7_Electronic_Energy_ev	-10672.33194
PM7_Dipole_Debye	4.61537
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.006
PM7_LUMO_Energy_ev	0.603
PM7_COSMO_Area_square_ang	183.66
PM7_COSMO_Volue_cubic_ang	191.39
PM7_Electron_Affinity_ev	-0.603
PM7_Ionization_Energy_ev	9.006
PM7_Energy_Gap_ev	9.609
PM7_Global_Hardness_ev	4.8045
PM7_Global_Softness_ev	0.2081382037673015
PM7_Chemical_Potential_ev	-4.2015
PM7_Electronigativity_ev	4.2015
PM7_Back_Donation_Energy_ev	-1.201125
PM7_Electrophilicity_ev	1.8370904620668123
OPENEYE_Name	(1~{S},4~{R},8~{R})-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1~{H}-pyrrolizin-1-ol
SMILES	C1=C(C2C(CCN2C1)O)CO
Canonical_SMILES	OCC1=CCN2[C@H]1[C@@H](O)CC2
InChI	1/C8H13NO2/c10-5-6-1-3-9-4-2-7(11)8(6)9/h1,7-8,10-11H,2-5H2
InChI_3D	1S/C8H13NO2/c10-5-6-1-3-9-4-2-7(11)8(6)9/h1,7-8,10-11H,2-5H2/t7-,8+/m0/s1
AuxInfo	1/0/N:1,4,3,5,8,2,7,6,9,11,10/rA:24cCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;;s4;s2;s4s6;s2;s3s5s6;s7;s8;s1;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s10;s11;/rC:;.5841,.8125,0;.5923,-.8064,0;3.079,.0148,0;2.4945,-.7973,0;1.5372,.508,0;2.4872,.8214,0;.2704,1.762,0;1.5417,-.4924,0;1.7681,2.4168,0;-.0434,2.7115,0;-.5,-.0026,0;.7981,-1.2621,0;.1606,-1.0587,0;3.449,.3511,0;3.4521,-.3181,0;2.9286,-1.0454,0;2.2932,-1.255,0;1.5348,1.008,0;2.9191,1.0734,0;-.2044,1.6051,0;.7451,1.9189,0;2.0602,2.8227,0;-.533,2.813,0;
Duplicates	ChEBI5642_p0;ChEBI8821_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5642_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5642_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5642_p0.sdf