CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9132_p7 (4114)

Formula C₁₂H₁₄NO₂

MW 204.25

InChIKey YWAAZZCPWLHJAN-PDBVKRRFNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

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 2.39

logP 1.8875

PSA 30.74

MR 60.5372

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 107.61666

PM7_Total_Energy_ev -2432.52302

PM7_Electronic_Energy_ev -15747.81261

PM7_Dipole_Debye 8.64446

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.875

PM7_LUMO_Energy_ev -4.644

PM7_COSMO_Area_square_ang 223.95

PM7_COSMO_Volue_cubic_ang 247.14

PM7_Electron_Affinity_ev 4.644

PM7_Ionization_Energy_ev 13.875

PM7_Energy_Gap_ev 9.231

PM7_Global_Hardness_ev 4.6155

PM7_Global_Softness_ev 0.2166612501354133

PM7_Chemical_Potential_ev -9.2595

PM7_Electronigativity_ev 9.2595

PM7_Back_Donation_Energy_ev -1.153875

PM7_Electrophilicity_ev 9.288087991550212

OPENEYE_Name (1'~{R},3~{R})-1'-methylspiro[isobenzofuran-3,2'-pyrrolidin-1-ium]-1-one

SMILES c1ccc2c(c1)C(=O)OC23CCC[NH+]3C

Canonical_SMILES C[N@@H+]1CCC[C@@]21OC(=O)c1c2cccc1

InChI 1/C12H13NO2/c1-13-8-4-7-12(13)10-6-3-2-5-9(10)11(14)15-12/h2-3,5-6H,4,7-8H2,1H3/p+1/fC12H14NO2/h13H/q+1

InChI_3D 1S/C12H13NO2/c1-13-8-4-7-12(13)10-6-3-2-5-9(10)11(14)15-12/h2-3,5-6H,4,7-8H2,1H3/p+1/t12-/m1/s1

AuxInfo 1/1/N:12,1,2,8,3,4,9,10,5,6,7,11,13,14,15/F:m/rA:29cCCCCCCCCCCCCN+OOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;s8;s6s9;;s10s11s12;d7;s7s11;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;1,-1.7321,0;2.4781,-1.0739,0;1.8383,-4.0844,0;2.3383,-3.2183,0;.8601,-3.8765,0;1.6691,-2.4752,0;-.9562,-3.2458,0;.7556,-2.8819,0;3.2213,-.4048,0;2.5827,-2.0685,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;2.295,-4.2877,0;1.6838,-4.5599,0;2.6728,-2.8468,0;2.7428,-3.5122,0;.8078,-4.3737,0;.3601,-3.8765,0;-.8522,-3.7348,0;-1.0601,-2.7567,0;-1.4452,-3.3497,0;.6011,-2.4064,0;

Duplicates ChEBI9132_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9132_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9132_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9132_p7.sdf

Formula	C₁₂H₁₄NO₂
MW	204.25
InChIKey	YWAAZZCPWLHJAN-PDBVKRRFNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
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	2.39
logP	1.8875
PSA	30.74
MR	60.5372
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	107.61666
PM7_Total_Energy_ev	-2432.52302
PM7_Electronic_Energy_ev	-15747.81261
PM7_Dipole_Debye	8.64446
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.875
PM7_LUMO_Energy_ev	-4.644
PM7_COSMO_Area_square_ang	223.95
PM7_COSMO_Volue_cubic_ang	247.14
PM7_Electron_Affinity_ev	4.644
PM7_Ionization_Energy_ev	13.875
PM7_Energy_Gap_ev	9.231
PM7_Global_Hardness_ev	4.6155
PM7_Global_Softness_ev	0.2166612501354133
PM7_Chemical_Potential_ev	-9.2595
PM7_Electronigativity_ev	9.2595
PM7_Back_Donation_Energy_ev	-1.153875
PM7_Electrophilicity_ev	9.288087991550212
OPENEYE_Name	(1'~{R},3~{R})-1'-methylspiro[isobenzofuran-3,2'-pyrrolidin-1-ium]-1-one
SMILES	c1ccc2c(c1)C(=O)OC23CCC[NH+]3C
Canonical_SMILES	C[N@@H+]1CCC[C@@]21OC(=O)c1c2cccc1
InChI	1/C12H13NO2/c1-13-8-4-7-12(13)10-6-3-2-5-9(10)11(14)15-12/h2-3,5-6H,4,7-8H2,1H3/p+1/fC12H14NO2/h13H/q+1
InChI_3D	1S/C12H13NO2/c1-13-8-4-7-12(13)10-6-3-2-5-9(10)11(14)15-12/h2-3,5-6H,4,7-8H2,1H3/p+1/t12-/m1/s1
AuxInfo	1/1/N:12,1,2,8,3,4,9,10,5,6,7,11,13,14,15/F:m/rA:29cCCCCCCCCCCCCN+OOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;s8;s6s9;;s10s11s12;d7;s7s11;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;1,-1.7321,0;2.4781,-1.0739,0;1.8383,-4.0844,0;2.3383,-3.2183,0;.8601,-3.8765,0;1.6691,-2.4752,0;-.9562,-3.2458,0;.7556,-2.8819,0;3.2213,-.4048,0;2.5827,-2.0685,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;2.295,-4.2877,0;1.6838,-4.5599,0;2.6728,-2.8468,0;2.7428,-3.5122,0;.8078,-4.3737,0;.3601,-3.8765,0;-.8522,-3.7348,0;-1.0601,-2.7567,0;-1.4452,-3.3497,0;.6011,-2.4064,0;
Duplicates	ChEBI9132_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9132_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9132_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9132_p7.sdf