CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102347_p7 (2505)

Formula C₁₂H₁₈NO₃

MW 224.28

InChIKey GGGQVCBWGWDHMQ-KXZZESJKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 34

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

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 1.03

logP 0.4231

PSA 55.33

MR 62.5081

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.09844

PM7_Total_Energy_ev -2781.29788

PM7_Electronic_Energy_ev -18213.61716

PM7_Dipole_Debye 19.73293

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.022

PM7_LUMO_Energy_ev -3.872

PM7_COSMO_Area_square_ang 258.2

PM7_COSMO_Volue_cubic_ang 275.93

PM7_Electron_Affinity_ev 3.872

PM7_Ionization_Energy_ev 11.022

PM7_Energy_Gap_ev 7.15

PM7_Global_Hardness_ev 3.575

PM7_Global_Softness_ev 0.27972027972027974

PM7_Chemical_Potential_ev -7.447

PM7_Electronigativity_ev 7.447

PM7_Back_Donation_Energy_ev -0.89375

PM7_Electrophilicity_ev 7.7563369230769235

OPENEYE_Name 2-(6,7-dimethoxy-2,3-dihydrobenzofuran-4-yl)ethylammonium

SMILES c1c(c2c(c(c1OC)OC)OCC2)CC[NH3+]

Canonical_SMILES COc1cc(CC[NH3+])c2c(c1OC)OCC2

InChI 1/C12H17NO3/c1-14-10-7-8(3-5-13)9-4-6-16-11(9)12(10)15-2/h7H,3-6,13H2,1-2H3/p+1/fC12H18NO3/h13H/q+1

InChI_3D 1S/C12H17NO3/c1-14-10-7-8(3-5-13)9-4-6-16-11(9)12(10)15-2/h7H,3-6,13H2,1-2H3/p+1

AuxInfo 1/1/N:9,10,11,7,12,8,1,3,2,5,4,6,13,15,16,14/F:m/rA:34nCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;s1;s4d5;s2;s7;;;s3;s11;s12;s4s8;s5s9;s6s10;s1;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;/rC:;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;0,1.0058,0;.868,1.5138,0;2.6938,-.3125,0;3.2858,.5023,0;-1.732,1.0007,0;1.734,3.0138,0;.8675,-1.4978,0;.867,-2.4978,0;.8664,-3.4978,0;2.6938,1.3169,0;-.8675,1.5032,0;.868,2.5138,0;-.4327,-.2506,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;-1.4808,.5684,0;-1.9833,1.433,0;-2.1643,.7494,0;1.984,2.5808,0;1.484,3.4468,0;2.167,3.2638,0;.3675,-1.4975,0;1.3675,-1.4981,0;.367,-2.4975,0;1.367,-2.4981,0;.3664,-3.4975,0;1.3664,-3.4981,0;.8662,-3.9978,0;

Duplicates CHEMBL102347_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102347_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102347_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102347_p7.sdf

Formula	C₁₂H₁₈NO₃
MW	224.28
InChIKey	GGGQVCBWGWDHMQ-KXZZESJKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	34
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
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	1.03
logP	0.4231
PSA	55.33
MR	62.5081
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.09844
PM7_Total_Energy_ev	-2781.29788
PM7_Electronic_Energy_ev	-18213.61716
PM7_Dipole_Debye	19.73293
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.022
PM7_LUMO_Energy_ev	-3.872
PM7_COSMO_Area_square_ang	258.2
PM7_COSMO_Volue_cubic_ang	275.93
PM7_Electron_Affinity_ev	3.872
PM7_Ionization_Energy_ev	11.022
PM7_Energy_Gap_ev	7.15
PM7_Global_Hardness_ev	3.575
PM7_Global_Softness_ev	0.27972027972027974
PM7_Chemical_Potential_ev	-7.447
PM7_Electronigativity_ev	7.447
PM7_Back_Donation_Energy_ev	-0.89375
PM7_Electrophilicity_ev	7.7563369230769235
OPENEYE_Name	2-(6,7-dimethoxy-2,3-dihydrobenzofuran-4-yl)ethylammonium
SMILES	c1c(c2c(c(c1OC)OC)OCC2)CC[NH3+]
Canonical_SMILES	COc1cc(CC[NH3+])c2c(c1OC)OCC2
InChI	1/C12H17NO3/c1-14-10-7-8(3-5-13)9-4-6-16-11(9)12(10)15-2/h7H,3-6,13H2,1-2H3/p+1/fC12H18NO3/h13H/q+1
InChI_3D	1S/C12H17NO3/c1-14-10-7-8(3-5-13)9-4-6-16-11(9)12(10)15-2/h7H,3-6,13H2,1-2H3/p+1
AuxInfo	1/1/N:9,10,11,7,12,8,1,3,2,5,4,6,13,15,16,14/F:m/rA:34nCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;s1;s4d5;s2;s7;;;s3;s11;s12;s4s8;s5s9;s6s10;s1;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;/rC:;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;0,1.0058,0;.868,1.5138,0;2.6938,-.3125,0;3.2858,.5023,0;-1.732,1.0007,0;1.734,3.0138,0;.8675,-1.4978,0;.867,-2.4978,0;.8664,-3.4978,0;2.6938,1.3169,0;-.8675,1.5032,0;.868,2.5138,0;-.4327,-.2506,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;-1.4808,.5684,0;-1.9833,1.433,0;-2.1643,.7494,0;1.984,2.5808,0;1.484,3.4468,0;2.167,3.2638,0;.3675,-1.4975,0;1.3675,-1.4981,0;.367,-2.4975,0;1.367,-2.4981,0;.3664,-3.4975,0;1.3664,-3.4981,0;.8662,-3.9978,0;
Duplicates	CHEMBL102347_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102347_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102347_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102347_p7.sdf