CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189244_s0_p7 (103496)

Formula C₁₂H₁₆NO₃

MW 222.26

InChIKey CGKQZIULZRXRRJ-IRIOCGCHNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.06

logP 0.5698

PSA 52.14

MR 61.1799

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 68.21417

PM7_Total_Energy_ev -2754.3765

PM7_Electronic_Energy_ev -17474.97592

PM7_Dipole_Debye 12.24469

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.929

PM7_LUMO_Energy_ev -4.333

PM7_COSMO_Area_square_ang 249.34

PM7_COSMO_Volue_cubic_ang 271.74

PM7_Electron_Affinity_ev 4.333

PM7_Ionization_Energy_ev 11.929

PM7_Energy_Gap_ev 7.596

PM7_Global_Hardness_ev 3.798

PM7_Global_Softness_ev 0.2632964718272775

PM7_Chemical_Potential_ev -8.131

PM7_Electronigativity_ev 8.131

PM7_Back_Donation_Energy_ev -0.9495

PM7_Electrophilicity_ev 8.703681016324381

OPENEYE_Name [(1~{S})-1-(1,3-benzodioxole-5-carbonyl)propyl]-methyl-ammonium

SMILES c1cc2c(cc1C(=O)C(CC)[NH2+]C)OCO2

Canonical_SMILES CC[C@@H](C(=O)c1ccc2c(c1)OCO2)[NH2+]C

InChI 1/C12H15NO3/c1-3-9(13-2)12(14)8-4-5-10-11(6-8)16-7-15-10/h4-6,9,13H,3,7H2,1-2H3/p+1/fC12H16NO3/h13H/q+1

InChI_3D 1S/C12H15NO3/c1-3-9(13-2)12(14)8-4-5-10-11(6-8)16-7-15-10/h4-6,9,13H,3,7H2,1-2H3/p+1/t9-/m0/s1

AuxInfo 1/1/N:9,10,11,1,2,3,8,4,12,5,6,7,13,14,15,16/F:m/rA:32cCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;;s9;s7s11;s10s12;d7;s5s8;s6s8;s1;s2;s3;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s13;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-1.5143,-1.8829,0;3.2858,-.5036,0;-3.5129,-2.8857,0;-1.5101,-4.8829,0;-2.5129,-2.8843,0;-1.5129,-2.8829,0;-1.5115,-3.8829,0;-2.381,-1.3841,0;2.6938,.311,0;2.6938,-1.3184,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;-3.5122,-3.3857,0;-3.5136,-2.3857,0;-4.0129,-2.8864,0;-1.0101,-4.8822,0;-2.0101,-4.8836,0;-1.5094,-5.3829,0;-2.5136,-2.3843,0;-2.5122,-3.3843,0;-1.0129,-2.8822,0;-2.0115,-3.8836,0;-1.0115,-3.8822,0;

Duplicates ChEBI189244_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189244_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189244_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189244_s0_p7.sdf

Formula	C₁₂H₁₆NO₃
MW	222.26
InChIKey	CGKQZIULZRXRRJ-IRIOCGCHNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.06
logP	0.5698
PSA	52.14
MR	61.1799
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	68.21417
PM7_Total_Energy_ev	-2754.3765
PM7_Electronic_Energy_ev	-17474.97592
PM7_Dipole_Debye	12.24469
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.929
PM7_LUMO_Energy_ev	-4.333
PM7_COSMO_Area_square_ang	249.34
PM7_COSMO_Volue_cubic_ang	271.74
PM7_Electron_Affinity_ev	4.333
PM7_Ionization_Energy_ev	11.929
PM7_Energy_Gap_ev	7.596
PM7_Global_Hardness_ev	3.798
PM7_Global_Softness_ev	0.2632964718272775
PM7_Chemical_Potential_ev	-8.131
PM7_Electronigativity_ev	8.131
PM7_Back_Donation_Energy_ev	-0.9495
PM7_Electrophilicity_ev	8.703681016324381
OPENEYE_Name	[(1~{S})-1-(1,3-benzodioxole-5-carbonyl)propyl]-methyl-ammonium
SMILES	c1cc2c(cc1C(=O)C(CC)[NH2+]C)OCO2
Canonical_SMILES	CC[C@@H](C(=O)c1ccc2c(c1)OCO2)[NH2+]C
InChI	1/C12H15NO3/c1-3-9(13-2)12(14)8-4-5-10-11(6-8)16-7-15-10/h4-6,9,13H,3,7H2,1-2H3/p+1/fC12H16NO3/h13H/q+1
InChI_3D	1S/C12H15NO3/c1-3-9(13-2)12(14)8-4-5-10-11(6-8)16-7-15-10/h4-6,9,13H,3,7H2,1-2H3/p+1/t9-/m0/s1
AuxInfo	1/1/N:9,10,11,1,2,3,8,4,12,5,6,7,13,14,15,16/F:m/rA:32cCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;;s9;s7s11;s10s12;d7;s5s8;s6s8;s1;s2;s3;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s13;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-1.5143,-1.8829,0;3.2858,-.5036,0;-3.5129,-2.8857,0;-1.5101,-4.8829,0;-2.5129,-2.8843,0;-1.5129,-2.8829,0;-1.5115,-3.8829,0;-2.381,-1.3841,0;2.6938,.311,0;2.6938,-1.3184,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;-3.5122,-3.3857,0;-3.5136,-2.3857,0;-4.0129,-2.8864,0;-1.0101,-4.8822,0;-2.0101,-4.8836,0;-1.5094,-5.3829,0;-2.5136,-2.3843,0;-2.5122,-3.3843,0;-1.0129,-2.8822,0;-2.0115,-3.8836,0;-1.0115,-3.8822,0;
Duplicates	ChEBI189244_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189244_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189244_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189244_s0_p7.sdf