CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191065_p7 (104924)

Formula C₁₀H₁₆NO₂

MW 182.24

InChIKey MPSNEAHFGOEKBI-SEDGUHEINA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.9

logP 1.1044

PSA 30.74

MR 54.5407

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 76.20609

PM7_Total_Energy_ev -2214.39283

PM7_Electronic_Energy_ev -13713.21208

PM7_Dipole_Debye 8.70335

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.015

PM7_LUMO_Energy_ev -4.211

PM7_COSMO_Area_square_ang 214.68

PM7_COSMO_Volue_cubic_ang 230.59

PM7_Electron_Affinity_ev 4.211

PM7_Ionization_Energy_ev 14.015

PM7_Energy_Gap_ev 9.804

PM7_Global_Hardness_ev 4.902

PM7_Global_Softness_ev 0.2039983680130559

PM7_Chemical_Potential_ev -9.113

PM7_Electronigativity_ev 9.113

PM7_Back_Donation_Energy_ev -1.2255

PM7_Electrophilicity_ev 8.470702672378621

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

SMILES C1=C(C2CCC(C1)[NH+]2C)C(=O)OC

Canonical_SMILES COC(=O)C1=CC[C@H]2[N@@H+]([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/p+1/fC10H16NO2/h11H/q+1

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/p+1/t7-,9-/m1/s1

AuxInfo 1/1/N:9,10,4,6,1,5,8,2,7,3,11,12,13/F:m/rA:29cCCCCCCCCCCN+OOHHHHHHHHHHHHHHHH/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;s11;/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;-2.8595,4.2911,0;-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;-3.0907,3.8478,0;-2.6283,4.7345,0;-3.3029,4.5223,0;-1.4914,-2.4742,0;-2.3223,-1.9179,0;-2.185,-2.6115,0;-1.5826,4.1415,0;

Duplicates ChEBI191065_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191065_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191065_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191065_p7.sdf

Formula	C₁₀H₁₆NO₂
MW	182.24
InChIKey	MPSNEAHFGOEKBI-SEDGUHEINA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.9
logP	1.1044
PSA	30.74
MR	54.5407
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	76.20609
PM7_Total_Energy_ev	-2214.39283
PM7_Electronic_Energy_ev	-13713.21208
PM7_Dipole_Debye	8.70335
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.015
PM7_LUMO_Energy_ev	-4.211
PM7_COSMO_Area_square_ang	214.68
PM7_COSMO_Volue_cubic_ang	230.59
PM7_Electron_Affinity_ev	4.211
PM7_Ionization_Energy_ev	14.015
PM7_Energy_Gap_ev	9.804
PM7_Global_Hardness_ev	4.902
PM7_Global_Softness_ev	0.2039983680130559
PM7_Chemical_Potential_ev	-9.113
PM7_Electronigativity_ev	9.113
PM7_Back_Donation_Energy_ev	-1.2255
PM7_Electrophilicity_ev	8.470702672378621
OPENEYE_Name	methyl (1~{R},5~{S},8~{S})-8-methyl-8-azoniabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILES	C1=C(C2CCC(C1)[NH+]2C)C(=O)OC
Canonical_SMILES	COC(=O)C1=CC[C@H]2[N@@H+]([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/p+1/fC10H16NO2/h11H/q+1
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/p+1/t7-,9-/m1/s1
AuxInfo	1/1/N:9,10,4,6,1,5,8,2,7,3,11,12,13/F:m/rA:29cCCCCCCCCCCN+OOHHHHHHHHHHHHHHHH/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;s11;/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;-2.8595,4.2911,0;-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;-3.0907,3.8478,0;-2.6283,4.7345,0;-3.3029,4.5223,0;-1.4914,-2.4742,0;-2.3223,-1.9179,0;-2.185,-2.6115,0;-1.5826,4.1415,0;
Duplicates	ChEBI191065_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191065_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191065_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191065_p7.sdf