CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182618_s0_p7 (97652)

Formula C₁₁H₁₄NO₃

MW 208.24

InChIKey VKEQBMCRQDSRET-MFXQSQOMNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 3

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 1.57

logP 0.1797

PSA 52.14

MR 56.3729

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.68682

PM7_Total_Energy_ev -2604.47452

PM7_Electronic_Energy_ev -15578.37645

PM7_Dipole_Debye 12.94923

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.949

PM7_LUMO_Energy_ev -4.335

PM7_COSMO_Area_square_ang 235.79

PM7_COSMO_Volue_cubic_ang 248.6

PM7_Electron_Affinity_ev 4.335

PM7_Ionization_Energy_ev 11.949

PM7_Energy_Gap_ev 7.614

PM7_Global_Hardness_ev 3.807

PM7_Global_Softness_ev 0.2626740215392698

PM7_Chemical_Potential_ev -8.142

PM7_Electronigativity_ev 8.142

PM7_Back_Donation_Energy_ev -0.95175

PM7_Electrophilicity_ev 8.706614657210402

OPENEYE_Name [(1~{S})-2-(1,3-benzodioxol-5-yl)-1-methyl-2-oxo-ethyl]-methyl-ammonium

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

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

InChI 1/C11H13NO3/c1-7(12-2)11(13)8-3-4-9-10(5-8)15-6-14-9/h3-5,7,12H,6H2,1-2H3/p+1/fC11H14NO3/h12H/q+1

InChI_3D 1S/C11H13NO3/c1-7(12-2)11(13)8-3-4-9-10(5-8)15-6-14-9/h3-5,7,12H,6H2,1-2H3/p+1/t7-/m0/s1

AuxInfo 1/1/N:9,10,1,2,3,8,11,4,5,6,7,12,13,14,15/F:m/rA:29cCCCCCCCCCCCN+OOOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;;s7s9;s10s11;d7;s5s8;s6s8;s1;s2;s3;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s12;/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;-2.5129,-2.8843,0;-1.5101,-4.8829,0;-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;-2.5122,-3.3843,0;-2.5136,-2.3843,0;-3.0129,-2.885,0;-1.0101,-4.8822,0;-2.0101,-4.8836,0;-1.5094,-5.3829,0;-1.0129,-2.8822,0;-2.0115,-3.8836,0;-1.0115,-3.8822,0;

Duplicates ChEBI182618_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182618_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182618_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182618_s0_p7.sdf

Formula	C₁₁H₁₄NO₃
MW	208.24
InChIKey	VKEQBMCRQDSRET-MFXQSQOMNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	3
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	1.57
logP	0.1797
PSA	52.14
MR	56.3729
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.68682
PM7_Total_Energy_ev	-2604.47452
PM7_Electronic_Energy_ev	-15578.37645
PM7_Dipole_Debye	12.94923
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.949
PM7_LUMO_Energy_ev	-4.335
PM7_COSMO_Area_square_ang	235.79
PM7_COSMO_Volue_cubic_ang	248.6
PM7_Electron_Affinity_ev	4.335
PM7_Ionization_Energy_ev	11.949
PM7_Energy_Gap_ev	7.614
PM7_Global_Hardness_ev	3.807
PM7_Global_Softness_ev	0.2626740215392698
PM7_Chemical_Potential_ev	-8.142
PM7_Electronigativity_ev	8.142
PM7_Back_Donation_Energy_ev	-0.95175
PM7_Electrophilicity_ev	8.706614657210402
OPENEYE_Name	[(1~{S})-2-(1,3-benzodioxol-5-yl)-1-methyl-2-oxo-ethyl]-methyl-ammonium
SMILES	c1cc2c(cc1C(=O)C(C)[NH2+]C)OCO2
Canonical_SMILES	C[NH2+][C@H](C(=O)c1ccc2c(c1)OCO2)C
InChI	1/C11H13NO3/c1-7(12-2)11(13)8-3-4-9-10(5-8)15-6-14-9/h3-5,7,12H,6H2,1-2H3/p+1/fC11H14NO3/h12H/q+1
InChI_3D	1S/C11H13NO3/c1-7(12-2)11(13)8-3-4-9-10(5-8)15-6-14-9/h3-5,7,12H,6H2,1-2H3/p+1/t7-/m0/s1
AuxInfo	1/1/N:9,10,1,2,3,8,11,4,5,6,7,12,13,14,15/F:m/rA:29cCCCCCCCCCCCN+OOOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;;s7s9;s10s11;d7;s5s8;s6s8;s1;s2;s3;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s12;/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;-2.5129,-2.8843,0;-1.5101,-4.8829,0;-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;-2.5122,-3.3843,0;-2.5136,-2.3843,0;-3.0129,-2.885,0;-1.0101,-4.8822,0;-2.0101,-4.8836,0;-1.5094,-5.3829,0;-1.0129,-2.8822,0;-2.0115,-3.8836,0;-1.0115,-3.8822,0;
Duplicates	ChEBI182618_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182618_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182618_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182618_s0_p7.sdf