CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32249_p7 (10168)

Formula C₈H₁₆NO

MW 142.22

InChIKey LOFDEIYZIAVXHE-PPCFCSTANA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 26

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.27

logP 0.6151

PSA 24.67

MR 45.2775

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.58673

PM7_Total_Energy_ev -1673.90293

PM7_Electronic_Energy_ev -9728.01585

PM7_Dipole_Debye 5.38385

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.899

PM7_LUMO_Energy_ev -3.767

PM7_COSMO_Area_square_ang 182.61

PM7_COSMO_Volue_cubic_ang 191.36

PM7_Electron_Affinity_ev 3.767

PM7_Ionization_Energy_ev 13.899

PM7_Energy_Gap_ev 10.132

PM7_Global_Hardness_ev 5.066

PM7_Global_Softness_ev 0.1973943939992104

PM7_Chemical_Potential_ev -8.833

PM7_Electronigativity_ev 8.833

PM7_Back_Donation_Energy_ev -1.2665

PM7_Electrophilicity_ev 7.700541748914331

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

SMILES C1CC2C(CC[NH+]2C1)CO

Canonical_SMILES OC[C@@H]1CC[N@@H+]2[C@H]1CCC2

InChI 1/C8H15NO/c10-6-7-3-5-9-4-1-2-8(7)9/h7-8,10H,1-6H2/p+1/fC8H16NO/h9H/q+1

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

AuxInfo 1/1/N:1,2,3,4,5,8,6,7,9,10/F:m/rA:26cCCCCCCCCN+OHHHHHHHHHHHHHHHH/rB:s1;;s1;s3;s3;s2s6;s6;s4s5s7;s8;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s10;s9;/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;1.1358,-.2005,0;

Duplicates ChEBI32249_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32249_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32249_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32249_p7.sdf

Formula	C₈H₁₆NO
MW	142.22
InChIKey	LOFDEIYZIAVXHE-PPCFCSTANA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	26
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.27
logP	0.6151
PSA	24.67
MR	45.2775
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.58673
PM7_Total_Energy_ev	-1673.90293
PM7_Electronic_Energy_ev	-9728.01585
PM7_Dipole_Debye	5.38385
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.899
PM7_LUMO_Energy_ev	-3.767
PM7_COSMO_Area_square_ang	182.61
PM7_COSMO_Volue_cubic_ang	191.36
PM7_Electron_Affinity_ev	3.767
PM7_Ionization_Energy_ev	13.899
PM7_Energy_Gap_ev	10.132
PM7_Global_Hardness_ev	5.066
PM7_Global_Softness_ev	0.1973943939992104
PM7_Chemical_Potential_ev	-8.833
PM7_Electronigativity_ev	8.833
PM7_Back_Donation_Energy_ev	-1.2665
PM7_Electrophilicity_ev	7.700541748914331
OPENEYE_Name	[(1~{R},4~{R},8~{S})-1,2,3,4,5,6,7,8-octahydropyrrolizin-4-ium-1-yl]methanol
SMILES	C1CC2C(CC[NH+]2C1)CO
Canonical_SMILES	OC[C@@H]1CC[N@@H+]2[C@H]1CCC2
InChI	1/C8H15NO/c10-6-7-3-5-9-4-1-2-8(7)9/h7-8,10H,1-6H2/p+1/fC8H16NO/h9H/q+1
InChI_3D	1S/C8H15NO/c10-6-7-3-5-9-4-1-2-8(7)9/h7-8,10H,1-6H2/p+1/t7-,8-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,8,6,7,9,10/F:m/rA:26cCCCCCCCCN+OHHHHHHHHHHHHHHHH/rB:s1;;s1;s3;s3;s2s6;s6;s4s5s7;s8;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s10;s9;/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;1.1358,-.2005,0;
Duplicates	ChEBI32249_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32249_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32249_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32249_p7.sdf