CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32249_p0 (10167)

Formula C₈H₁₅NO

MW 141.21

InChIKey LOFDEIYZIAVXHE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.27

logP 0.4009

PSA 23.47

MR 44.3148

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.22471

PM7_Total_Energy_ev -1666.64378

PM7_Electronic_Energy_ev -9457.47449

PM7_Dipole_Debye 1.73794

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.69

PM7_LUMO_Energy_ev 2.717

PM7_COSMO_Area_square_ang 179.29

PM7_COSMO_Volue_cubic_ang 186.73

PM7_Electron_Affinity_ev -2.717

PM7_Ionization_Energy_ev 8.69

PM7_Energy_Gap_ev 11.407

PM7_Global_Hardness_ev 5.7035

PM7_Global_Softness_ev 0.17533093714385903

PM7_Chemical_Potential_ev -2.9865

PM7_Electronigativity_ev 2.9865

PM7_Back_Donation_Energy_ev -1.425875

PM7_Electrophilicity_ev 0.7819042912246866

OPENEYE_Name [(1~{R},4~{R},8~{S})-2,3,5,6,7,8-hexahydro-1~{H}-pyrrolizin-1-yl]methanol

SMILES C1CC2C(CCN2C1)CO

Canonical_SMILES OC[C@@H]1CCN2[C@H]1CCC2

InChI 1/C8H15NO/c10-6-7-3-5-9-4-1-2-8(7)9/h7-8,10H,1-6H2

InChI_3D 1S/C8H15NO/c10-6-7-3-5-9-4-1-2-8(7)9/h7-8,10H,1-6H2/t7-,8-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,8,6,7,9,10/rA:25cCCCCCCCCNOHHHHHHHHHHHHHHH/rB:s1;;s1;s3;s3;s2s6;s6;s4s5s7;s8;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s10;/rC:;.5841,.8125,0;3.079,.0148,0;.5923,-.8064,0;2.4945,-.7973,0;2.4872,.8214,0;1.5372,.508,0;1.7681,2.4168,0;1.5417,-.4924,0;1.3573,3.3285,0;-.3699,-.3365,0;-.3733,.3327,0;.1498,1.0603,0;.7852,1.2703,0;3.449,.3511,0;3.4521,-.3181,0;.7981,-1.2621,0;.1606,-1.0587,0;2.9286,-1.0454,0;2.2932,-1.255,0;2.9191,1.0734,0;1.943,.2159,0;1.3123,2.2114,0;2.224,2.6223,0;.8598,3.3785,0;

Duplicates ChEBI32249_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32249_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32249_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32249_p0.sdf

Formula	C₈H₁₅NO
MW	141.21
InChIKey	LOFDEIYZIAVXHE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.27
logP	0.4009
PSA	23.47
MR	44.3148
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.22471
PM7_Total_Energy_ev	-1666.64378
PM7_Electronic_Energy_ev	-9457.47449
PM7_Dipole_Debye	1.73794
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.69
PM7_LUMO_Energy_ev	2.717
PM7_COSMO_Area_square_ang	179.29
PM7_COSMO_Volue_cubic_ang	186.73
PM7_Electron_Affinity_ev	-2.717
PM7_Ionization_Energy_ev	8.69
PM7_Energy_Gap_ev	11.407
PM7_Global_Hardness_ev	5.7035
PM7_Global_Softness_ev	0.17533093714385903
PM7_Chemical_Potential_ev	-2.9865
PM7_Electronigativity_ev	2.9865
PM7_Back_Donation_Energy_ev	-1.425875
PM7_Electrophilicity_ev	0.7819042912246866
OPENEYE_Name	[(1~{R},4~{R},8~{S})-2,3,5,6,7,8-hexahydro-1~{H}-pyrrolizin-1-yl]methanol
SMILES	C1CC2C(CCN2C1)CO
Canonical_SMILES	OC[C@@H]1CCN2[C@H]1CCC2
InChI	1/C8H15NO/c10-6-7-3-5-9-4-1-2-8(7)9/h7-8,10H,1-6H2
InChI_3D	1S/C8H15NO/c10-6-7-3-5-9-4-1-2-8(7)9/h7-8,10H,1-6H2/t7-,8-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,8,6,7,9,10/rA:25cCCCCCCCCNOHHHHHHHHHHHHHHH/rB:s1;;s1;s3;s3;s2s6;s6;s4s5s7;s8;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s10;/rC:;.5841,.8125,0;3.079,.0148,0;.5923,-.8064,0;2.4945,-.7973,0;2.4872,.8214,0;1.5372,.508,0;1.7681,2.4168,0;1.5417,-.4924,0;1.3573,3.3285,0;-.3699,-.3365,0;-.3733,.3327,0;.1498,1.0603,0;.7852,1.2703,0;3.449,.3511,0;3.4521,-.3181,0;.7981,-1.2621,0;.1606,-1.0587,0;2.9286,-1.0454,0;2.2932,-1.255,0;2.9191,1.0734,0;1.943,.2159,0;1.3123,2.2114,0;2.224,2.6223,0;.8598,3.3785,0;
Duplicates	ChEBI32249_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32249_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32249_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32249_p0.sdf