CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4766_p7 (1939)

Formula C₁₂H₂₂NO₂

MW 212.31

InChIKey JWTAWEGUCCQPAM-BPRPQHTNNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.05

logP 1.3529

PSA 41.74

MR 64.7055

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.83398

PM7_Total_Energy_ev -2542.0851

PM7_Electronic_Energy_ev -17721.10832

PM7_Dipole_Debye 10.18505

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.305

PM7_LUMO_Energy_ev -3.56

PM7_COSMO_Area_square_ang 253.33

PM7_COSMO_Volue_cubic_ang 281.61

PM7_Electron_Affinity_ev 3.56

PM7_Ionization_Energy_ev 13.305

PM7_Energy_Gap_ev 9.745

PM7_Global_Hardness_ev 4.8725

PM7_Global_Softness_ev 0.20523345305284763

PM7_Chemical_Potential_ev -8.4325

PM7_Electronigativity_ev 8.4325

PM7_Back_Donation_Energy_ev -1.218125

PM7_Electrophilicity_ev 7.296773345305285

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

SMILES C(=O)(C1C2CCC[NH+]2CCC1O)CCC

Canonical_SMILES CCCC(=O)[C@H]1[C@@H](O)CC[N@@H+]2[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/p+1/fC12H22NO2/h13H/q+1

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/p+1/t9-,11+,12+/m1/s1

AuxInfo 1/1/N:10,12,2,11,3,4,5,6,8,1,9,7,13,14,15/F:m/rA:37cCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHH/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;s13;/rC:1.9906,-2.8462,0;3.2858,-.5036,0;2.6938,-1.3184,0;;2.6938,.311,0;.868,.5079,0;.868,-1.5037,0;1.736,-1.0071,0;0,-1.0058,0;.9598,-5.6635,0;1.647,-3.7853,0;1.3034,-4.7244,0;1.736,0,0;2.9757,-2.6742,0;-.5955,-2.6514,0;3.6573,-.169,0;3.6574,-.8382,0;3.1268,-1.5684,0;2.4904,-1.7752,0;-.4922,-.0878,0;-.1728,.4692,0;2.4905,.7678,0;3.1268,.561,0;.5459,.8903,0;1.1901,.8903,0;.5468,-1.8869,0;1.3035,-.7562,0;-.4925,-.9194,0;.4902,-5.4917,0;1.4294,-5.8353,0;.788,-6.1331,0;1.1775,-3.6135,0;2.1166,-3.9571,0;1.773,-4.8962,0;.8339,-4.5526,0;-1.0877,-2.7391,0;2.1405,-.2939,0;

Duplicates ChEBI4766_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4766_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4766_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4766_p7.sdf

Formula	C₁₂H₂₂NO₂
MW	212.31
InChIKey	JWTAWEGUCCQPAM-BPRPQHTNNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.05
logP	1.3529
PSA	41.74
MR	64.7055
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.83398
PM7_Total_Energy_ev	-2542.0851
PM7_Electronic_Energy_ev	-17721.10832
PM7_Dipole_Debye	10.18505
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.305
PM7_LUMO_Energy_ev	-3.56
PM7_COSMO_Area_square_ang	253.33
PM7_COSMO_Volue_cubic_ang	281.61
PM7_Electron_Affinity_ev	3.56
PM7_Ionization_Energy_ev	13.305
PM7_Energy_Gap_ev	9.745
PM7_Global_Hardness_ev	4.8725
PM7_Global_Softness_ev	0.20523345305284763
PM7_Chemical_Potential_ev	-8.4325
PM7_Electronigativity_ev	8.4325
PM7_Back_Donation_Energy_ev	-1.218125
PM7_Electrophilicity_ev	7.296773345305285
OPENEYE_Name	1-[(4~{R},7~{S},8~{R},8~{a}~{R})-7-hydroxy-2,3,4,5,6,7,8,8~{a}-octahydro-1~{H}-indolizin-4-ium-8-yl]butan-1-one
SMILES	C(=O)(C1C2CCC[NH+]2CCC1O)CCC
Canonical_SMILES	CCCC(=O)[C@H]1[C@@H](O)CC[N@@H+]2[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/p+1/fC12H22NO2/h13H/q+1
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/p+1/t9-,11+,12+/m1/s1
AuxInfo	1/1/N:10,12,2,11,3,4,5,6,8,1,9,7,13,14,15/F:m/rA:37cCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHH/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;s13;/rC:1.9906,-2.8462,0;3.2858,-.5036,0;2.6938,-1.3184,0;;2.6938,.311,0;.868,.5079,0;.868,-1.5037,0;1.736,-1.0071,0;0,-1.0058,0;.9598,-5.6635,0;1.647,-3.7853,0;1.3034,-4.7244,0;1.736,0,0;2.9757,-2.6742,0;-.5955,-2.6514,0;3.6573,-.169,0;3.6574,-.8382,0;3.1268,-1.5684,0;2.4904,-1.7752,0;-.4922,-.0878,0;-.1728,.4692,0;2.4905,.7678,0;3.1268,.561,0;.5459,.8903,0;1.1901,.8903,0;.5468,-1.8869,0;1.3035,-.7562,0;-.4925,-.9194,0;.4902,-5.4917,0;1.4294,-5.8353,0;.788,-6.1331,0;1.1775,-3.6135,0;2.1166,-3.9571,0;1.773,-4.8962,0;.8339,-4.5526,0;-1.0877,-2.7391,0;2.1405,-.2939,0;
Duplicates	ChEBI4766_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4766_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4766_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4766_p7.sdf