CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102877_s0_p7 (2989)

Formula C₁₃H₂₀NO₂

MW 222.31

InChIKey XBHKBTCXRYPZMX-QEPAAVTONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.8

logP 1.1915

PSA 46.1

MR 65.6301

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.41169

PM7_Total_Energy_ev -2637.09407

PM7_Electronic_Energy_ev -17816.57003

PM7_Dipole_Debye 16.07064

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.083

PM7_LUMO_Energy_ev -3.404

PM7_COSMO_Area_square_ang 266.41

PM7_COSMO_Volue_cubic_ang 287.55

PM7_Electron_Affinity_ev 3.404

PM7_Ionization_Energy_ev 11.083

PM7_Energy_Gap_ev 7.679

PM7_Global_Hardness_ev 3.8395

PM7_Global_Softness_ev 0.2604505795025394

PM7_Chemical_Potential_ev -7.2435

PM7_Electronigativity_ev 7.2435

PM7_Back_Donation_Energy_ev -0.959875

PM7_Electrophilicity_ev 6.832698561010548

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

SMILES c1c2c(cc(c1OC)CC(C)[NH3+])OC(C2)C

Canonical_SMILES COc1cc2C[C@H](Oc2cc1C[C@@H]([NH3+])C)C

InChI 1/C13H19NO2/c1-8(14)4-10-7-13-11(5-9(2)16-13)6-12(10)15-3/h6-9H,4-5,14H2,1-3H3/p+1/fC13H20NO2/h14H/q+1

InChI_3D 1S/C13H19NO2/c1-8(14)4-10-7-13-11(5-9(2)16-13)6-12(10)15-3/h6-9H,4-5,14H2,1-3H3/p+1/t8-,9+/m0/s1

AuxInfo 1/1/N:10,9,11,12,7,1,2,13,8,4,3,6,5,14,16,15/F:m/rA:36cCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;d2s3;s1d4;s3;s7;s8;;;s4;s10s12;s13;s5s8;s6s11;s1;s2;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s14;s14;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;;2.6938,-.3125,0;3.2858,.5023,0;4.5862,1.6734,0;-2.6025,2.4981,0;-.8639,-1.5013,0;-.8675,1.5032,0;-1.735,2.0007,0;-2.2324,1.1332,0;2.6938,1.3169,0;-.8653,-.5013,0;.8677,-.9978,0;.868,2.0138,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6574,.1677,0;4.9208,1.3018,0;4.2516,2.0449,0;4.9578,2.008,0;-2.8512,2.0644,0;-2.3538,2.9319,0;-3.0362,2.7468,0;-.3639,-1.5005,0;-1.3639,-1.502,0;-.8631,-2.0012,0;-1.1162,1.0695,0;-.6188,1.937,0;-1.4863,2.4344,0;-2.6662,1.3819,0;-1.7987,.8845,0;-2.4812,.6994,0;

Duplicates CHEMBL102877_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102877_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102877_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102877_s0_p7.sdf

Formula	C₁₃H₂₀NO₂
MW	222.31
InChIKey	XBHKBTCXRYPZMX-QEPAAVTONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.8
logP	1.1915
PSA	46.1
MR	65.6301
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.41169
PM7_Total_Energy_ev	-2637.09407
PM7_Electronic_Energy_ev	-17816.57003
PM7_Dipole_Debye	16.07064
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.083
PM7_LUMO_Energy_ev	-3.404
PM7_COSMO_Area_square_ang	266.41
PM7_COSMO_Volue_cubic_ang	287.55
PM7_Electron_Affinity_ev	3.404
PM7_Ionization_Energy_ev	11.083
PM7_Energy_Gap_ev	7.679
PM7_Global_Hardness_ev	3.8395
PM7_Global_Softness_ev	0.2604505795025394
PM7_Chemical_Potential_ev	-7.2435
PM7_Electronigativity_ev	7.2435
PM7_Back_Donation_Energy_ev	-0.959875
PM7_Electrophilicity_ev	6.832698561010548
OPENEYE_Name	[(1~{S})-2-[(2~{R})-5-methoxy-2-methyl-2,3-dihydrobenzofuran-6-yl]-1-methyl-ethyl]ammonium
SMILES	c1c2c(cc(c1OC)CC(C)[NH3+])OC(C2)C
Canonical_SMILES	COc1cc2C[C@H](Oc2cc1C[C@@H]([NH3+])C)C
InChI	1/C13H19NO2/c1-8(14)4-10-7-13-11(5-9(2)16-13)6-12(10)15-3/h6-9H,4-5,14H2,1-3H3/p+1/fC13H20NO2/h14H/q+1
InChI_3D	1S/C13H19NO2/c1-8(14)4-10-7-13-11(5-9(2)16-13)6-12(10)15-3/h6-9H,4-5,14H2,1-3H3/p+1/t8-,9+/m0/s1
AuxInfo	1/1/N:10,9,11,12,7,1,2,13,8,4,3,6,5,14,16,15/F:m/rA:36cCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;d2s3;s1d4;s3;s7;s8;;;s4;s10s12;s13;s5s8;s6s11;s1;s2;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s14;s14;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;;2.6938,-.3125,0;3.2858,.5023,0;4.5862,1.6734,0;-2.6025,2.4981,0;-.8639,-1.5013,0;-.8675,1.5032,0;-1.735,2.0007,0;-2.2324,1.1332,0;2.6938,1.3169,0;-.8653,-.5013,0;.8677,-.9978,0;.868,2.0138,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6574,.1677,0;4.9208,1.3018,0;4.2516,2.0449,0;4.9578,2.008,0;-2.8512,2.0644,0;-2.3538,2.9319,0;-3.0362,2.7468,0;-.3639,-1.5005,0;-1.3639,-1.502,0;-.8631,-2.0012,0;-1.1162,1.0695,0;-.6188,1.937,0;-1.4863,2.4344,0;-2.6662,1.3819,0;-1.7987,.8845,0;-2.4812,.6994,0;
Duplicates	CHEMBL102877_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102877_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102877_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102877_s0_p7.sdf