CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183118_s0_p0 (97975)

Formula C₁₂H₂₀N₂O₃

MW 240.3

InChIKey UQNSGOYQGBXKSN-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.14

logP 0.6197

PSA 58.64

MR 66.6677

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.26646

PM7_Total_Energy_ev -3003.39019

PM7_Electronic_Energy_ev -20364.77512

PM7_Dipole_Debye 3.89283

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.249

PM7_LUMO_Energy_ev 0.889

PM7_COSMO_Area_square_ang 272.6

PM7_COSMO_Volue_cubic_ang 299.48

PM7_Electron_Affinity_ev -0.889

PM7_Ionization_Energy_ev 9.249

PM7_Energy_Gap_ev 10.138

PM7_Global_Hardness_ev 5.069

PM7_Global_Softness_ev 0.19727756954034326

PM7_Chemical_Potential_ev -4.18

PM7_Electronigativity_ev 4.18

PM7_Back_Donation_Energy_ev -1.26725

PM7_Electrophilicity_ev 1.7234563030183467

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

SMILES C(=O)(C)NC1CCC2C(CCN2C1)OC(=O)C

Canonical_SMILES CC(=O)N[C@H]1CC[C@@H]2N(C1)CC[C@H]2OC(=O)C

InChI 1/C12H20N2O3/c1-8(15)13-10-3-4-11-12(17-9(2)16)5-6-14(11)7-10/h10-12H,3-7H2,1-2H3,(H,13,15)/f/h13H

InChI_3D 1S/C12H20N2O3/c1-8(15)13-10-3-4-11-12(17-9(2)16)5-6-14(11)7-10/h10-12H,3-7H2,1-2H3,(H,13,15)/t10-,11-,12+/m0/s1

AuxInfo 1/1/N:11,12,4,3,5,6,7,1,2,9,8,10,14,13,15,16,17/F:m/rA:37cCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;;s3;s4s7;s5s8;s1;s2;s6s7s8;s1s9;d1;d2;s2s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s14;/rC:-1.3247,-2.1216,0;2.875,2.0335,0;.868,.5079,0;;3.2858,-.5036,0;2.6938,-1.3184,0;.868,-1.5037,0;1.736,0,0;0,-1.0058,0;2.6938,.311,0;-1.665,-3.0619,0;3.8695,1.9289,0;1.736,-1.0071,0;-.3403,-1.9461,0;-1.969,-1.3568,0;2.4683,2.9471,0;2.2871,1.2246,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;-.1728,.4692,0;3.6573,-.169,0;3.6574,-.8382,0;3.1268,-1.5684,0;2.4904,-1.7752,0;1.1887,-1.8873,0;.5468,-1.8869,0;1.3023,-.2487,0;-.4925,-.9194,0;3.1268,.561,0;-2.1352,-2.8918,0;-1.1948,-3.2321,0;-1.8351,-3.5321,0;3.8172,1.4317,0;3.9218,2.4262,0;4.3668,1.8766,0;-.0182,-2.3286,0;

Duplicates ChEBI183118_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183118_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183118_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183118_s0_p0.sdf

Formula	C₁₂H₂₀N₂O₃
MW	240.3
InChIKey	UQNSGOYQGBXKSN-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.14
logP	0.6197
PSA	58.64
MR	66.6677
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.26646
PM7_Total_Energy_ev	-3003.39019
PM7_Electronic_Energy_ev	-20364.77512
PM7_Dipole_Debye	3.89283
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.249
PM7_LUMO_Energy_ev	0.889
PM7_COSMO_Area_square_ang	272.6
PM7_COSMO_Volue_cubic_ang	299.48
PM7_Electron_Affinity_ev	-0.889
PM7_Ionization_Energy_ev	9.249
PM7_Energy_Gap_ev	10.138
PM7_Global_Hardness_ev	5.069
PM7_Global_Softness_ev	0.19727756954034326
PM7_Chemical_Potential_ev	-4.18
PM7_Electronigativity_ev	4.18
PM7_Back_Donation_Energy_ev	-1.26725
PM7_Electrophilicity_ev	1.7234563030183467
OPENEYE_Name	[(1~{R},4~{R},6~{S},8~{a}~{S})-6-acetamido-1,2,3,5,6,7,8,8~{a}-octahydroindolizin-1-yl] acetate
SMILES	C(=O)(C)NC1CCC2C(CCN2C1)OC(=O)C
Canonical_SMILES	CC(=O)N[C@H]1CC[C@@H]2N(C1)CC[C@H]2OC(=O)C
InChI	1/C12H20N2O3/c1-8(15)13-10-3-4-11-12(17-9(2)16)5-6-14(11)7-10/h10-12H,3-7H2,1-2H3,(H,13,15)/f/h13H
InChI_3D	1S/C12H20N2O3/c1-8(15)13-10-3-4-11-12(17-9(2)16)5-6-14(11)7-10/h10-12H,3-7H2,1-2H3,(H,13,15)/t10-,11-,12+/m0/s1
AuxInfo	1/1/N:11,12,4,3,5,6,7,1,2,9,8,10,14,13,15,16,17/F:m/rA:37cCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;;s3;s4s7;s5s8;s1;s2;s6s7s8;s1s9;d1;d2;s2s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s14;/rC:-1.3247,-2.1216,0;2.875,2.0335,0;.868,.5079,0;;3.2858,-.5036,0;2.6938,-1.3184,0;.868,-1.5037,0;1.736,0,0;0,-1.0058,0;2.6938,.311,0;-1.665,-3.0619,0;3.8695,1.9289,0;1.736,-1.0071,0;-.3403,-1.9461,0;-1.969,-1.3568,0;2.4683,2.9471,0;2.2871,1.2246,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;-.1728,.4692,0;3.6573,-.169,0;3.6574,-.8382,0;3.1268,-1.5684,0;2.4904,-1.7752,0;1.1887,-1.8873,0;.5468,-1.8869,0;1.3023,-.2487,0;-.4925,-.9194,0;3.1268,.561,0;-2.1352,-2.8918,0;-1.1948,-3.2321,0;-1.8351,-3.5321,0;3.8172,1.4317,0;3.9218,2.4262,0;4.3668,1.8766,0;-.0182,-2.3286,0;
Duplicates	ChEBI183118_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183118_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183118_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183118_s0_p0.sdf