CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103700_s0_p7 (3810)

Formula C₁₁H₁₆NO₃

MW 210.25

InChIKey GPVJAXJRAZVITB-YUORIWCDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.45

logP 0.5968

PSA 55.33

MR 57.5421

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.04843

PM7_Total_Energy_ev -2631.70593

PM7_Electronic_Energy_ev -16353.61294

PM7_Dipole_Debye 15.99788

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.241

PM7_LUMO_Energy_ev -3.497

PM7_COSMO_Area_square_ang 240.17

PM7_COSMO_Volue_cubic_ang 259.49

PM7_Electron_Affinity_ev 3.497

PM7_Ionization_Energy_ev 11.241

PM7_Energy_Gap_ev 7.744

PM7_Global_Hardness_ev 3.872

PM7_Global_Softness_ev 0.25826446280991733

PM7_Chemical_Potential_ev -7.369

PM7_Electronigativity_ev 7.369

PM7_Back_Donation_Energy_ev -0.968

PM7_Electrophilicity_ev 7.0121592200413225

OPENEYE_Name [(1~{S})-2-(6-methoxy-1,3-benzodioxol-5-yl)-1-methyl-ethyl]ammonium

SMILES c1c(c(cc2c1OCO2)OC)CC(C)[NH3+]

Canonical_SMILES COc1cc2OCOc2cc1C[C@@H]([NH3+])C

InChI 1/C11H15NO3/c1-7(12)3-8-4-10-11(15-6-14-10)5-9(8)13-2/h4-5,7H,3,6,12H2,1-2H3/p+1/fC11H16NO3/h12H/q+1

InChI_3D 1S/C11H15NO3/c1-7(12)3-8-4-10-11(15-6-14-10)5-9(8)13-2/h4-5,7H,3,6,12H2,1-2H3/p+1/t7-/m0/s1

AuxInfo 1/1/N:8,9,10,1,2,7,11,3,6,4,5,12,15,13,14/F:m/rA:31cCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHH/rB:;d1;s1;s2d4;d2s3;;;;s3;s8s10;s11;s4s7;s5s7;s6s9;s1;s2;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s12;s12;/rC:.868,.5079,0;.868,-1.5037,0;;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;3.2858,-.5036,0;-2.6024,1.4924,0;-.8639,-2.507,0;-.8675,.4975,0;-1.735,.995,0;-1.2375,1.8624,0;2.6938,.311,0;2.6938,-1.3184,0;-.8653,-1.507,0;.868,1.0079,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;-2.3537,1.9262,0;-2.8512,1.0587,0;-3.0362,1.7412,0;-.3639,-2.5063,0;-1.3639,-2.5077,0;-.8632,-3.007,0;-.6187,.9312,0;-1.1162,.0637,0;-1.9837,.5612,0;-.8037,1.6137,0;-1.6712,2.1112,0;-.9887,2.2962,0;

Duplicates CHEMBL103700_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103700_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103700_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103700_s0_p7.sdf

Formula	C₁₁H₁₆NO₃
MW	210.25
InChIKey	GPVJAXJRAZVITB-YUORIWCDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.45
logP	0.5968
PSA	55.33
MR	57.5421
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.04843
PM7_Total_Energy_ev	-2631.70593
PM7_Electronic_Energy_ev	-16353.61294
PM7_Dipole_Debye	15.99788
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.241
PM7_LUMO_Energy_ev	-3.497
PM7_COSMO_Area_square_ang	240.17
PM7_COSMO_Volue_cubic_ang	259.49
PM7_Electron_Affinity_ev	3.497
PM7_Ionization_Energy_ev	11.241
PM7_Energy_Gap_ev	7.744
PM7_Global_Hardness_ev	3.872
PM7_Global_Softness_ev	0.25826446280991733
PM7_Chemical_Potential_ev	-7.369
PM7_Electronigativity_ev	7.369
PM7_Back_Donation_Energy_ev	-0.968
PM7_Electrophilicity_ev	7.0121592200413225
OPENEYE_Name	[(1~{S})-2-(6-methoxy-1,3-benzodioxol-5-yl)-1-methyl-ethyl]ammonium
SMILES	c1c(c(cc2c1OCO2)OC)CC(C)[NH3+]
Canonical_SMILES	COc1cc2OCOc2cc1C[C@@H]([NH3+])C
InChI	1/C11H15NO3/c1-7(12)3-8-4-10-11(15-6-14-10)5-9(8)13-2/h4-5,7H,3,6,12H2,1-2H3/p+1/fC11H16NO3/h12H/q+1
InChI_3D	1S/C11H15NO3/c1-7(12)3-8-4-10-11(15-6-14-10)5-9(8)13-2/h4-5,7H,3,6,12H2,1-2H3/p+1/t7-/m0/s1
AuxInfo	1/1/N:8,9,10,1,2,7,11,3,6,4,5,12,15,13,14/F:m/rA:31cCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHH/rB:;d1;s1;s2d4;d2s3;;;;s3;s8s10;s11;s4s7;s5s7;s6s9;s1;s2;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s12;s12;/rC:.868,.5079,0;.868,-1.5037,0;;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;3.2858,-.5036,0;-2.6024,1.4924,0;-.8639,-2.507,0;-.8675,.4975,0;-1.735,.995,0;-1.2375,1.8624,0;2.6938,.311,0;2.6938,-1.3184,0;-.8653,-1.507,0;.868,1.0079,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;-2.3537,1.9262,0;-2.8512,1.0587,0;-3.0362,1.7412,0;-.3639,-2.5063,0;-1.3639,-2.5077,0;-.8632,-3.007,0;-.6187,.9312,0;-1.1162,.0637,0;-1.9837,.5612,0;-.8037,1.6137,0;-1.6712,2.1112,0;-.9887,2.2962,0;
Duplicates	CHEMBL103700_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103700_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103700_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103700_s0_p7.sdf