CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12809_s0_p7 (10587)

Formula C₁₀H₁₂NO₃

MW 194.21

InChIKey XDEZOLVDJWWXRG-JDGIELFINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.07

logP 0.2284

PSA 63.17

MR 51.4716

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.80792

PM7_Total_Energy_ev -2454.62232

PM7_Electronic_Energy_ev -13922.09709

PM7_Dipole_Debye 14.03772

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.005

PM7_LUMO_Energy_ev -4.426

PM7_COSMO_Area_square_ang 216.42

PM7_COSMO_Volue_cubic_ang 225.15

PM7_Electron_Affinity_ev 4.426

PM7_Ionization_Energy_ev 12.005

PM7_Energy_Gap_ev 7.579

PM7_Global_Hardness_ev 3.7895

PM7_Global_Softness_ev 0.2638870563398865

PM7_Chemical_Potential_ev -8.2155

PM7_Electronigativity_ev 8.2155

PM7_Back_Donation_Energy_ev -0.947375

PM7_Electrophilicity_ev 8.905454578440427

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

SMILES c1cc2c(cc1C(=O)C(C)[NH3+])OCO2

Canonical_SMILES O=C(c1ccc2c(c1)OCO2)[C@@H]([NH3+])C

InChI 1/C10H11NO3/c1-6(11)10(12)7-2-3-8-9(4-7)14-5-13-8/h2-4,6H,5,11H2,1H3/p+1/fC10H12NO3/h11H/q+1

InChI_3D 1S/C10H11NO3/c1-6(11)10(12)7-2-3-8-9(4-7)14-5-13-8/h2-4,6H,5,11H2,1H3/p+1/t6-/m0/s1

AuxInfo 1/1/N:9,1,2,3,8,10,4,5,6,7,11,12,13,14/F:m/rA:26cCCCCCCCCCCN+OOOHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;s7s9;s10;d7;s5s8;s6s8;s1;s2;s3;s8;s8;s9;s9;s9;s10;s11;s11;s11;/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;-1.5115,-3.8829,0;-1.5129,-2.8829,0;-2.5129,-2.8843,0;-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;-1.0115,-3.8822,0;-2.0115,-3.8836,0;-1.5108,-4.3829,0;-1.0129,-2.8822,0;-2.5136,-2.3843,0;-2.5122,-3.3843,0;-3.0129,-2.885,0;

Duplicates DB12809_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12809_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12809_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12809_s0_p7.sdf

Formula	C₁₀H₁₂NO₃
MW	194.21
InChIKey	XDEZOLVDJWWXRG-JDGIELFINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.07
logP	0.2284
PSA	63.17
MR	51.4716
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.80792
PM7_Total_Energy_ev	-2454.62232
PM7_Electronic_Energy_ev	-13922.09709
PM7_Dipole_Debye	14.03772
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.005
PM7_LUMO_Energy_ev	-4.426
PM7_COSMO_Area_square_ang	216.42
PM7_COSMO_Volue_cubic_ang	225.15
PM7_Electron_Affinity_ev	4.426
PM7_Ionization_Energy_ev	12.005
PM7_Energy_Gap_ev	7.579
PM7_Global_Hardness_ev	3.7895
PM7_Global_Softness_ev	0.2638870563398865
PM7_Chemical_Potential_ev	-8.2155
PM7_Electronigativity_ev	8.2155
PM7_Back_Donation_Energy_ev	-0.947375
PM7_Electrophilicity_ev	8.905454578440427
OPENEYE_Name	[(1~{S})-2-(1,3-benzodioxol-5-yl)-1-methyl-2-oxo-ethyl]ammonium
SMILES	c1cc2c(cc1C(=O)C(C)[NH3+])OCO2
Canonical_SMILES	O=C(c1ccc2c(c1)OCO2)[C@@H]([NH3+])C
InChI	1/C10H11NO3/c1-6(11)10(12)7-2-3-8-9(4-7)14-5-13-8/h2-4,6H,5,11H2,1H3/p+1/fC10H12NO3/h11H/q+1
InChI_3D	1S/C10H11NO3/c1-6(11)10(12)7-2-3-8-9(4-7)14-5-13-8/h2-4,6H,5,11H2,1H3/p+1/t6-/m0/s1
AuxInfo	1/1/N:9,1,2,3,8,10,4,5,6,7,11,12,13,14/F:m/rA:26cCCCCCCCCCCN+OOOHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;s7s9;s10;d7;s5s8;s6s8;s1;s2;s3;s8;s8;s9;s9;s9;s10;s11;s11;s11;/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;-1.5115,-3.8829,0;-1.5129,-2.8829,0;-2.5129,-2.8843,0;-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;-1.0115,-3.8822,0;-2.0115,-3.8836,0;-1.5108,-4.3829,0;-1.0129,-2.8822,0;-2.5136,-2.3843,0;-2.5122,-3.3843,0;-3.0129,-2.885,0;
Duplicates	DB12809_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12809_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12809_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12809_s0_p7.sdf