CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183118_s0_p7 (97976)

Formula C₁₂H₂₁N₂O₃

MW 241.31

InChIKey UQNSGOYQGBXKSN-GPNMNMLZNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.14

logP 0.8339

PSA 59.84

MR 67.6304

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.08554

PM7_Total_Energy_ev -3010.74315

PM7_Electronic_Energy_ev -21306.66181

PM7_Dipole_Debye 8.21332

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.671

PM7_LUMO_Energy_ev -3.231

PM7_COSMO_Area_square_ang 267.82

PM7_COSMO_Volue_cubic_ang 299.49

PM7_Electron_Affinity_ev 3.231

PM7_Ionization_Energy_ev 13.671

PM7_Energy_Gap_ev 10.44

PM7_Global_Hardness_ev 5.22

PM7_Global_Softness_ev 0.19157088122605365

PM7_Chemical_Potential_ev -8.451

PM7_Electronigativity_ev 8.451

PM7_Back_Donation_Energy_ev -1.305

PM7_Electrophilicity_ev 6.840938793103448

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

SMILES C(=O)(C)NC1CCC2C(CC[NH+]2C1)OC(=O)C

Canonical_SMILES CC(=O)N[C@H]1CC[C@@H]2[N@@H+](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)/p+1/fC12H21N2O3/h13-14H/q+1

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)/p+1/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:38cCCCCCCCCCCCCN+NOOOHHHHHHHHHHHHHHHHHHHHH/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;s13;/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;2.1405,-.7132,0;

Duplicates ChEBI183118_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183118_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183118_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183118_s0_p7.sdf

Formula	C₁₂H₂₁N₂O₃
MW	241.31
InChIKey	UQNSGOYQGBXKSN-GPNMNMLZNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.14
logP	0.8339
PSA	59.84
MR	67.6304
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.08554
PM7_Total_Energy_ev	-3010.74315
PM7_Electronic_Energy_ev	-21306.66181
PM7_Dipole_Debye	8.21332
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.671
PM7_LUMO_Energy_ev	-3.231
PM7_COSMO_Area_square_ang	267.82
PM7_COSMO_Volue_cubic_ang	299.49
PM7_Electron_Affinity_ev	3.231
PM7_Ionization_Energy_ev	13.671
PM7_Energy_Gap_ev	10.44
PM7_Global_Hardness_ev	5.22
PM7_Global_Softness_ev	0.19157088122605365
PM7_Chemical_Potential_ev	-8.451
PM7_Electronigativity_ev	8.451
PM7_Back_Donation_Energy_ev	-1.305
PM7_Electrophilicity_ev	6.840938793103448
OPENEYE_Name	[(1~{R},4~{R},6~{S},8~{a}~{S})-6-acetamido-2,3,4,5,6,7,8,8~{a}-octahydro-1~{H}-indolizin-4-ium-1-yl] acetate
SMILES	C(=O)(C)NC1CCC2C(CC[NH+]2C1)OC(=O)C
Canonical_SMILES	CC(=O)N[C@H]1CC[C@@H]2[N@@H+](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)/p+1/fC12H21N2O3/h13-14H/q+1
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)/p+1/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:38cCCCCCCCCCCCCN+NOOOHHHHHHHHHHHHHHHHHHHHH/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;s13;/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;2.1405,-.7132,0;
Duplicates	ChEBI183118_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183118_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183118_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183118_s0_p7.sdf