CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191065_p0 (104923)

Formula C₁₀H₁₅NO₂

MW 181.23

InChIKey MPSNEAHFGOEKBI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.9

logP 0.8902

PSA 29.54

MR 53.578

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.82293

PM7_Total_Energy_ev -2207.23282

PM7_Electronic_Energy_ev -13398.52078

PM7_Dipole_Debye 3.40972

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.014

PM7_LUMO_Energy_ev 0.101

PM7_COSMO_Area_square_ang 212.42

PM7_COSMO_Volue_cubic_ang 226.88

PM7_Electron_Affinity_ev -0.101

PM7_Ionization_Energy_ev 9.014

PM7_Energy_Gap_ev 9.115

PM7_Global_Hardness_ev 4.5575

PM7_Global_Softness_ev 0.21941854086670323

PM7_Chemical_Potential_ev -4.4565

PM7_Electronigativity_ev 4.4565

PM7_Back_Donation_Energy_ev -1.139375

PM7_Electrophilicity_ev 2.1788691442676904

OPENEYE_Name methyl (1~{R},5~{S},8~{S})-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

SMILES C1=C(C2CCC(C1)N2C)C(=O)OC

Canonical_SMILES COC(=O)C1=CC[C@H]2N([C@@H]1CC2)C

InChI 1/C10H15NO2/c1-11-7-3-5-8(10(12)13-2)9(11)6-4-7/h5,7,9H,3-4,6H2,1-2H3

InChI_3D 1S/C10H15NO2/c1-11-7-3-5-8(10(12)13-2)9(11)6-4-7/h5,7,9H,3-4,6H2,1-2H3/t7-,9-/m1/s1

AuxInfo 1/0/N:9,10,4,6,1,5,8,2,7,3,11,12,13/rA:28cCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;s2;s1;;s5;s2s5;s4s6;;;s7s8s9;d3;s3s10;s1;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;/rC:;-.8184,.9864,0;-1.792,-.4678,0;-.3508,1.7098,0;-3.668,.7672,0;-3.2953,1.6952,0;-2.1336,1.3957,0;-1.6002,2.4331,0;-2.0701,4.8241,0;-1.9068,-2.196,0;-1.9728,3.8288,0;-2.7898,-.4015,0;-1.3505,-1.3651,0;.2163,-.4508,0;-.2115,2.19,0;.1488,1.6898,0;-3.6023,.2715,0;-4.1641,.8295,0;-3.7918,1.7539,0;-3.3682,2.1899,0;-2.1118,.8962,0;-1.2032,2.7371,0;-2.5677,4.7754,0;-1.5725,4.8727,0;-2.1187,5.3217,0;-1.4914,-2.4742,0;-2.3223,-1.9179,0;-2.185,-2.6115,0;

Duplicates ChEBI191065_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191065_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191065_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191065_p0.sdf

Formula	C₁₀H₁₅NO₂
MW	181.23
InChIKey	MPSNEAHFGOEKBI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.9
logP	0.8902
PSA	29.54
MR	53.578
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.82293
PM7_Total_Energy_ev	-2207.23282
PM7_Electronic_Energy_ev	-13398.52078
PM7_Dipole_Debye	3.40972
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.014
PM7_LUMO_Energy_ev	0.101
PM7_COSMO_Area_square_ang	212.42
PM7_COSMO_Volue_cubic_ang	226.88
PM7_Electron_Affinity_ev	-0.101
PM7_Ionization_Energy_ev	9.014
PM7_Energy_Gap_ev	9.115
PM7_Global_Hardness_ev	4.5575
PM7_Global_Softness_ev	0.21941854086670323
PM7_Chemical_Potential_ev	-4.4565
PM7_Electronigativity_ev	4.4565
PM7_Back_Donation_Energy_ev	-1.139375
PM7_Electrophilicity_ev	2.1788691442676904
OPENEYE_Name	methyl (1~{R},5~{S},8~{S})-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILES	C1=C(C2CCC(C1)N2C)C(=O)OC
Canonical_SMILES	COC(=O)C1=CC[C@H]2N([C@@H]1CC2)C
InChI	1/C10H15NO2/c1-11-7-3-5-8(10(12)13-2)9(11)6-4-7/h5,7,9H,3-4,6H2,1-2H3
InChI_3D	1S/C10H15NO2/c1-11-7-3-5-8(10(12)13-2)9(11)6-4-7/h5,7,9H,3-4,6H2,1-2H3/t7-,9-/m1/s1
AuxInfo	1/0/N:9,10,4,6,1,5,8,2,7,3,11,12,13/rA:28cCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;s2;s1;;s5;s2s5;s4s6;;;s7s8s9;d3;s3s10;s1;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;/rC:;-.8184,.9864,0;-1.792,-.4678,0;-.3508,1.7098,0;-3.668,.7672,0;-3.2953,1.6952,0;-2.1336,1.3957,0;-1.6002,2.4331,0;-2.0701,4.8241,0;-1.9068,-2.196,0;-1.9728,3.8288,0;-2.7898,-.4015,0;-1.3505,-1.3651,0;.2163,-.4508,0;-.2115,2.19,0;.1488,1.6898,0;-3.6023,.2715,0;-4.1641,.8295,0;-3.7918,1.7539,0;-3.3682,2.1899,0;-2.1118,.8962,0;-1.2032,2.7371,0;-2.5677,4.7754,0;-1.5725,4.8727,0;-2.1187,5.3217,0;-1.4914,-2.4742,0;-2.3223,-1.9179,0;-2.185,-2.6115,0;
Duplicates	ChEBI191065_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191065_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191065_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191065_p0.sdf