CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9360_p0 (4245)

Formula C₈H₁₃NO

MW 139.2

InChIKey XMJAZPFSQQKHEG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

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 0.1

logP 0.321

PSA 23.47

MR 43.8408

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.33803

PM7_Total_Energy_ev -1638.95183

PM7_Electronic_Energy_ev -8973.3577

PM7_Dipole_Debye 3.57411

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.867

PM7_LUMO_Energy_ev 0.711

PM7_COSMO_Area_square_ang 175.01

PM7_COSMO_Volue_cubic_ang 179.13

PM7_Electron_Affinity_ev -0.711

PM7_Ionization_Energy_ev 8.867

PM7_Energy_Gap_ev 9.578

PM7_Global_Hardness_ev 4.789

PM7_Global_Softness_ev 0.20881186051367717

PM7_Chemical_Potential_ev -4.078

PM7_Electronigativity_ev 4.078

PM7_Back_Donation_Energy_ev -1.19725

PM7_Electrophilicity_ev 1.7362793902693674

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

SMILES C1=C(C2CCCN2C1)CO

Canonical_SMILES OCC1=CCN2[C@H]1CCC2

InChI 1/C8H13NO/c10-6-7-3-5-9-4-1-2-8(7)9/h3,8,10H,1-2,4-6H2

InChI_3D 1S/C8H13NO/c10-6-7-3-5-9-4-1-2-8(7)9/h3,8,10H,1-2,4-6H2/t8-/m0/s1

AuxInfo 1/0/N:4,5,1,6,3,8,2,7,9,10/rA:23cCCCCCCCCNOHHHHHHHHHHHHH/rB:d1;s1;;s4;s4;s2s5;s2;s3s6s7;s8;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s10;/rC:;.5841,.8125,0;.5923,-.8064,0;3.079,.0148,0;2.4872,.8214,0;2.4945,-.7973,0;1.5372,.508,0;.2704,1.762,0;1.5417,-.4924,0;-.0434,2.7115,0;-.5,-.0026,0;.7981,-1.2621,0;.1606,-1.0587,0;3.449,.3511,0;3.4521,-.3181,0;2.2818,1.2772,0;2.9191,1.0734,0;2.9286,-1.0454,0;2.2932,-1.255,0;1.5348,1.008,0;-.2044,1.6051,0;.7451,1.9189,0;-.533,2.813,0;

Duplicates ChEBI9360_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9360_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9360_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9360_p0.sdf

Formula	C₈H₁₃NO
MW	139.2
InChIKey	XMJAZPFSQQKHEG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
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	0.1
logP	0.321
PSA	23.47
MR	43.8408
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.33803
PM7_Total_Energy_ev	-1638.95183
PM7_Electronic_Energy_ev	-8973.3577
PM7_Dipole_Debye	3.57411
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.867
PM7_LUMO_Energy_ev	0.711
PM7_COSMO_Area_square_ang	175.01
PM7_COSMO_Volue_cubic_ang	179.13
PM7_Electron_Affinity_ev	-0.711
PM7_Ionization_Energy_ev	8.867
PM7_Energy_Gap_ev	9.578
PM7_Global_Hardness_ev	4.789
PM7_Global_Softness_ev	0.20881186051367717
PM7_Chemical_Potential_ev	-4.078
PM7_Electronigativity_ev	4.078
PM7_Back_Donation_Energy_ev	-1.19725
PM7_Electrophilicity_ev	1.7362793902693674
OPENEYE_Name	[(4~{R},8~{S})-5,6,7,8-tetrahydro-3~{H}-pyrrolizin-1-yl]methanol
SMILES	C1=C(C2CCCN2C1)CO
Canonical_SMILES	OCC1=CCN2[C@H]1CCC2
InChI	1/C8H13NO/c10-6-7-3-5-9-4-1-2-8(7)9/h3,8,10H,1-2,4-6H2
InChI_3D	1S/C8H13NO/c10-6-7-3-5-9-4-1-2-8(7)9/h3,8,10H,1-2,4-6H2/t8-/m0/s1
AuxInfo	1/0/N:4,5,1,6,3,8,2,7,9,10/rA:23cCCCCCCCCNOHHHHHHHHHHHHH/rB:d1;s1;;s4;s4;s2s5;s2;s3s6s7;s8;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s10;/rC:;.5841,.8125,0;.5923,-.8064,0;3.079,.0148,0;2.4872,.8214,0;2.4945,-.7973,0;1.5372,.508,0;.2704,1.762,0;1.5417,-.4924,0;-.0434,2.7115,0;-.5,-.0026,0;.7981,-1.2621,0;.1606,-1.0587,0;3.449,.3511,0;3.4521,-.3181,0;2.2818,1.2772,0;2.9191,1.0734,0;2.9286,-1.0454,0;2.2932,-1.255,0;1.5348,1.008,0;-.2044,1.6051,0;.7451,1.9189,0;-.533,2.813,0;
Duplicates	ChEBI9360_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9360_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9360_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9360_p0.sdf