CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101036_p7 (1096)

Formula C₉H₁₄NO

MW 152.22

InChIKey LTPVSOCPYWDIFU-BHUATXAZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 25

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.19

logP 0.4796

PSA 36.87

MR 46.6721

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 128.39232

PM7_Total_Energy_ev -1768.91309

PM7_Electronic_Energy_ev -9553.2447

PM7_Dipole_Debye 17.88604

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.722

PM7_LUMO_Energy_ev -3.915

PM7_COSMO_Area_square_ang 204.05

PM7_COSMO_Volue_cubic_ang 204.08

PM7_Electron_Affinity_ev 3.915

PM7_Ionization_Energy_ev 11.722

PM7_Energy_Gap_ev 7.807

PM7_Global_Hardness_ev 3.9035

PM7_Global_Softness_ev 0.2561803509670808

PM7_Chemical_Potential_ev -7.8185

PM7_Electronigativity_ev 7.8185

PM7_Back_Donation_Energy_ev -0.975875

PM7_Electrophilicity_ev 7.830016939925708

OPENEYE_Name 2-(4-methoxyphenyl)ethylammonium

SMILES c1cc(ccc1CC[NH3+])OC

Canonical_SMILES [NH3+]CCc1ccc(cc1)OC

InChI 1/C9H13NO/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6-7,10H2,1H3/p+1/fC9H14NO/h10H/q+1

InChI_3D 1S/C9H13NO/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6-7,10H2,1H3/p+1

AuxInfo 1/1/N:7,1,2,3,4,8,9,5,6,10,11/E:(2,3)(4,5)/F:m/E:m/rA:25nCCCCCCCCCN+OHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s8;s9;s6s7;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s10;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,3.5104,0;0,-1.75,0;-1,-1.75,0;-2,-1.75,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;0,-2.25,0;.5,-1.75,0;-1,-2.25,0;-1,-1.25,0;-2,-2.25,0;-2,-1.25,0;-2.5,-1.75,0;

Duplicates CHEMBL101036_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101036_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101036_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101036_p7.sdf

Formula	C₉H₁₄NO
MW	152.22
InChIKey	LTPVSOCPYWDIFU-BHUATXAZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	25
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.19
logP	0.4796
PSA	36.87
MR	46.6721
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	128.39232
PM7_Total_Energy_ev	-1768.91309
PM7_Electronic_Energy_ev	-9553.2447
PM7_Dipole_Debye	17.88604
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.722
PM7_LUMO_Energy_ev	-3.915
PM7_COSMO_Area_square_ang	204.05
PM7_COSMO_Volue_cubic_ang	204.08
PM7_Electron_Affinity_ev	3.915
PM7_Ionization_Energy_ev	11.722
PM7_Energy_Gap_ev	7.807
PM7_Global_Hardness_ev	3.9035
PM7_Global_Softness_ev	0.2561803509670808
PM7_Chemical_Potential_ev	-7.8185
PM7_Electronigativity_ev	7.8185
PM7_Back_Donation_Energy_ev	-0.975875
PM7_Electrophilicity_ev	7.830016939925708
OPENEYE_Name	2-(4-methoxyphenyl)ethylammonium
SMILES	c1cc(ccc1CC[NH3+])OC
Canonical_SMILES	[NH3+]CCc1ccc(cc1)OC
InChI	1/C9H13NO/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6-7,10H2,1H3/p+1/fC9H14NO/h10H/q+1
InChI_3D	1S/C9H13NO/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6-7,10H2,1H3/p+1
AuxInfo	1/1/N:7,1,2,3,4,8,9,5,6,10,11/E:(2,3)(4,5)/F:m/E:m/rA:25nCCCCCCCCCN+OHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s8;s9;s6s7;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s10;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,3.5104,0;0,-1.75,0;-1,-1.75,0;-2,-1.75,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;0,-2.25,0;.5,-1.75,0;-1,-2.25,0;-1,-1.25,0;-2,-2.25,0;-2,-1.25,0;-2.5,-1.75,0;
Duplicates	CHEMBL101036_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101036_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101036_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101036_p7.sdf