CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48702_p0 (14095)

Formula C₉H₁₇NO

MW 155.24

InChIKey DATGBSBEMJWBMW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 29

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 0.77

logP 0.791

PSA 23.47

MR 49.1218

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.8205

PM7_Total_Energy_ev -1816.56525

PM7_Electronic_Energy_ev -11005.00165

PM7_Dipole_Debye 2.93416

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.609

PM7_LUMO_Energy_ev 2.752

PM7_COSMO_Area_square_ang 195.92

PM7_COSMO_Volue_cubic_ang 208.76

PM7_Electron_Affinity_ev -2.752

PM7_Ionization_Energy_ev 8.609

PM7_Energy_Gap_ev 11.361

PM7_Global_Hardness_ev 5.6805

PM7_Global_Softness_ev 0.17604084147522225

PM7_Chemical_Potential_ev -2.9285

PM7_Electronigativity_ev 2.9285

PM7_Back_Donation_Energy_ev -1.420125

PM7_Electrophilicity_ev 0.7548730085379808

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

SMILES C1CC(C2CCCN2C1)CO

Canonical_SMILES OC[C@@H]1CCCN2[C@H]1CCC2

InChI 1/C9H17NO/c11-7-8-3-1-5-10-6-2-4-9(8)10/h8-9,11H,1-7H2

InChI_3D 1S/C9H17NO/c11-7-8-3-1-5-10-6-2-4-9(8)10/h8-9,11H,1-7H2/t8-,9-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,9,7,8,10,11/rA:28cCCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4s7;s7;s5s6s8;s9;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s11;/rC:;3.2858,.5022,0;0,1.0058,0;2.6938,1.3168,0;.868,-.4979,0;2.6938,-.3126,0;.868,1.5137,0;1.736,1.0058,0;-.2595,2.8521,0;1.736,-.0013,0;-.9037,3.6169,0;-.1701,-.4702,0;-.4925,.0864,0;3.6573,.8368,0;3.6574,.1676,0;-.4922,.918,0;-.1728,1.475,0;2.4905,1.7736,0;3.1268,1.5668,0;1.1887,-.8815,0;.5468,-.8811,0;3.1268,-.5626,0;2.4904,-.7694,0;1.1901,1.8961,0;1.3023,.7571,0;-.6419,2.53,0;.1229,3.1742,0;-1.396,3.5291,0;

Duplicates ChEBI48702_p0;ChEBI48704_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48702_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48702_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48702_p0.sdf

Formula	C₉H₁₇NO
MW	155.24
InChIKey	DATGBSBEMJWBMW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	29
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	0.77
logP	0.791
PSA	23.47
MR	49.1218
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.8205
PM7_Total_Energy_ev	-1816.56525
PM7_Electronic_Energy_ev	-11005.00165
PM7_Dipole_Debye	2.93416
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.609
PM7_LUMO_Energy_ev	2.752
PM7_COSMO_Area_square_ang	195.92
PM7_COSMO_Volue_cubic_ang	208.76
PM7_Electron_Affinity_ev	-2.752
PM7_Ionization_Energy_ev	8.609
PM7_Energy_Gap_ev	11.361
PM7_Global_Hardness_ev	5.6805
PM7_Global_Softness_ev	0.17604084147522225
PM7_Chemical_Potential_ev	-2.9285
PM7_Electronigativity_ev	2.9285
PM7_Back_Donation_Energy_ev	-1.420125
PM7_Electrophilicity_ev	0.7548730085379808
OPENEYE_Name	[(4~{R},8~{R},8~{a}~{S})-1,2,3,5,6,7,8,8~{a}-octahydroindolizin-8-yl]methanol
SMILES	C1CC(C2CCCN2C1)CO
Canonical_SMILES	OC[C@@H]1CCCN2[C@H]1CCC2
InChI	1/C9H17NO/c11-7-8-3-1-5-10-6-2-4-9(8)10/h8-9,11H,1-7H2
InChI_3D	1S/C9H17NO/c11-7-8-3-1-5-10-6-2-4-9(8)10/h8-9,11H,1-7H2/t8-,9-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,9,7,8,10,11/rA:28cCCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4s7;s7;s5s6s8;s9;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s11;/rC:;3.2858,.5022,0;0,1.0058,0;2.6938,1.3168,0;.868,-.4979,0;2.6938,-.3126,0;.868,1.5137,0;1.736,1.0058,0;-.2595,2.8521,0;1.736,-.0013,0;-.9037,3.6169,0;-.1701,-.4702,0;-.4925,.0864,0;3.6573,.8368,0;3.6574,.1676,0;-.4922,.918,0;-.1728,1.475,0;2.4905,1.7736,0;3.1268,1.5668,0;1.1887,-.8815,0;.5468,-.8811,0;3.1268,-.5626,0;2.4904,-.7694,0;1.1901,1.8961,0;1.3023,.7571,0;-.6419,2.53,0;.1229,3.1742,0;-1.396,3.5291,0;
Duplicates	ChEBI48702_p0;ChEBI48704_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48702_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48702_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48702_p0.sdf