CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4766_p0 (1938)

Formula C₁₂H₂₁NO₂

MW 211.3

InChIKey JWTAWEGUCCQPAM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.05

logP 1.1387

PSA 40.54

MR 63.7428

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.91811

PM7_Total_Energy_ev -2534.65262

PM7_Electronic_Energy_ev -17344.13662

PM7_Dipole_Debye 3.72945

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.733

PM7_LUMO_Energy_ev 0.979

PM7_COSMO_Area_square_ang 250.87

PM7_COSMO_Volue_cubic_ang 276.68

PM7_Electron_Affinity_ev -0.979

PM7_Ionization_Energy_ev 8.733

PM7_Energy_Gap_ev 9.712

PM7_Global_Hardness_ev 4.856

PM7_Global_Softness_ev 0.20593080724876442

PM7_Chemical_Potential_ev -3.877

PM7_Electronigativity_ev 3.877

PM7_Back_Donation_Energy_ev -1.214

PM7_Electrophilicity_ev 1.5476862644151566

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

SMILES C(=O)(C1C2CCCN2CCC1O)CCC

Canonical_SMILES CCCC(=O)[C@H]1[C@@H](O)CCN2[C@@H]1CCC2

InChI 1/C12H21NO2/c1-2-4-10(14)12-9-5-3-7-13(9)8-6-11(12)15/h9,11-12,15H,2-8H2,1H3

InChI_3D 1S/C12H21NO2/c1-2-4-10(14)12-9-5-3-7-13(9)8-6-11(12)15/h9,11-12,15H,2-8H2,1H3/t9-,11+,12+/m1/s1

AuxInfo 1/0/N:10,12,2,11,3,4,5,6,8,1,9,7,13,14,15/rA:36cCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2;s4;s1;s3s7;s4s7;;s1;s10s11;s5s6s8;d1;s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s12;s12;s15;/rC:.2237,2.2785,0;3.2858,.5022,0;2.6938,1.3168,0;;2.6938,-.3126,0;.868,-.4979,0;.868,1.5137,0;1.736,1.0058,0;0,1.0058,0;1.2443,5.0996,0;.5639,3.2189,0;.9041,4.1592,0;1.736,-.0013,0;-.7607,2.1029,0;-1.7228,.6986,0;3.6573,.8368,0;3.6574,.1676,0;2.4905,1.7736,0;3.1268,1.5668,0;-.1701,-.4702,0;-.4925,.0864,0;3.1268,-.5626,0;2.4904,-.7694,0;1.1887,-.8815,0;.5468,-.8811,0;1.1901,1.8961,0;1.3023,.7571,0;-.1728,1.475,0;1.7145,4.9295,0;.7741,5.2697,0;1.4144,5.5697,0;1.0341,3.0488,0;.0937,3.3889,0;.4339,4.3293,0;1.3743,3.9891,0;-2.045,1.081,0;

Duplicates ChEBI4766_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4766_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4766_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4766_p0.sdf

Formula	C₁₂H₂₁NO₂
MW	211.3
InChIKey	JWTAWEGUCCQPAM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.05
logP	1.1387
PSA	40.54
MR	63.7428
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.91811
PM7_Total_Energy_ev	-2534.65262
PM7_Electronic_Energy_ev	-17344.13662
PM7_Dipole_Debye	3.72945
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.733
PM7_LUMO_Energy_ev	0.979
PM7_COSMO_Area_square_ang	250.87
PM7_COSMO_Volue_cubic_ang	276.68
PM7_Electron_Affinity_ev	-0.979
PM7_Ionization_Energy_ev	8.733
PM7_Energy_Gap_ev	9.712
PM7_Global_Hardness_ev	4.856
PM7_Global_Softness_ev	0.20593080724876442
PM7_Chemical_Potential_ev	-3.877
PM7_Electronigativity_ev	3.877
PM7_Back_Donation_Energy_ev	-1.214
PM7_Electrophilicity_ev	1.5476862644151566
OPENEYE_Name	1-[(4~{R},7~{S},8~{R},8~{a}~{R})-7-hydroxy-1,2,3,5,6,7,8,8~{a}-octahydroindolizin-8-yl]butan-1-one
SMILES	C(=O)(C1C2CCCN2CCC1O)CCC
Canonical_SMILES	CCCC(=O)[C@H]1[C@@H](O)CCN2[C@@H]1CCC2
InChI	1/C12H21NO2/c1-2-4-10(14)12-9-5-3-7-13(9)8-6-11(12)15/h9,11-12,15H,2-8H2,1H3
InChI_3D	1S/C12H21NO2/c1-2-4-10(14)12-9-5-3-7-13(9)8-6-11(12)15/h9,11-12,15H,2-8H2,1H3/t9-,11+,12+/m1/s1
AuxInfo	1/0/N:10,12,2,11,3,4,5,6,8,1,9,7,13,14,15/rA:36cCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2;s4;s1;s3s7;s4s7;;s1;s10s11;s5s6s8;d1;s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s12;s12;s15;/rC:.2237,2.2785,0;3.2858,.5022,0;2.6938,1.3168,0;;2.6938,-.3126,0;.868,-.4979,0;.868,1.5137,0;1.736,1.0058,0;0,1.0058,0;1.2443,5.0996,0;.5639,3.2189,0;.9041,4.1592,0;1.736,-.0013,0;-.7607,2.1029,0;-1.7228,.6986,0;3.6573,.8368,0;3.6574,.1676,0;2.4905,1.7736,0;3.1268,1.5668,0;-.1701,-.4702,0;-.4925,.0864,0;3.1268,-.5626,0;2.4904,-.7694,0;1.1887,-.8815,0;.5468,-.8811,0;1.1901,1.8961,0;1.3023,.7571,0;-.1728,1.475,0;1.7145,4.9295,0;.7741,5.2697,0;1.4144,5.5697,0;1.0341,3.0488,0;.0937,3.3889,0;.4339,4.3293,0;1.3743,3.9891,0;-2.045,1.081,0;
Duplicates	ChEBI4766_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4766_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4766_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4766_p0.sdf