CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100635_p7 (674)

Formula C₉H₁₄NO

MW 152.22

InChIKey WSWPCNMLEVZGSM-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 125.00484

PM7_Total_Energy_ev -1769.03986

PM7_Electronic_Energy_ev -9860.27422

PM7_Dipole_Debye 13.78284

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.982

PM7_LUMO_Energy_ev -3.734

PM7_COSMO_Area_square_ang 200.89

PM7_COSMO_Volue_cubic_ang 201.51

PM7_Electron_Affinity_ev 3.734

PM7_Ionization_Energy_ev 11.982

PM7_Energy_Gap_ev 8.248

PM7_Global_Hardness_ev 4.124

PM7_Global_Softness_ev 0.24248302618816683

PM7_Chemical_Potential_ev -7.858

PM7_Electronigativity_ev 7.858

PM7_Back_Donation_Energy_ev -1.031

PM7_Electrophilicity_ev 7.48644083414161

OPENEYE_Name 2-(2-methoxyphenyl)ethylammonium

SMILES c1ccc(c(c1)CC[NH3+])OC

Canonical_SMILES COc1ccccc1CC[NH3+]

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

InChI_3D 1S/C9H13NO/c1-11-9-5-3-2-4-8(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/F:m/rA:25nCCCCCCCCCN+OHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;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;1.735,2.0001,0;2.6025,2.4976,0;3.47,2.995,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;1.4863,2.4339,0;1.9837,1.5664,0;2.3538,2.9313,0;2.8512,2.0638,0;3.7187,2.5613,0;3.2213,3.4288,0;3.9037,3.2437,0;

Duplicates CHEMBL100635_p7;CHEMBL539846_m2_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100635_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100635_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100635_p7.sdf

Formula	C₉H₁₄NO
MW	152.22
InChIKey	WSWPCNMLEVZGSM-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	125.00484
PM7_Total_Energy_ev	-1769.03986
PM7_Electronic_Energy_ev	-9860.27422
PM7_Dipole_Debye	13.78284
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.982
PM7_LUMO_Energy_ev	-3.734
PM7_COSMO_Area_square_ang	200.89
PM7_COSMO_Volue_cubic_ang	201.51
PM7_Electron_Affinity_ev	3.734
PM7_Ionization_Energy_ev	11.982
PM7_Energy_Gap_ev	8.248
PM7_Global_Hardness_ev	4.124
PM7_Global_Softness_ev	0.24248302618816683
PM7_Chemical_Potential_ev	-7.858
PM7_Electronigativity_ev	7.858
PM7_Back_Donation_Energy_ev	-1.031
PM7_Electrophilicity_ev	7.48644083414161
OPENEYE_Name	2-(2-methoxyphenyl)ethylammonium
SMILES	c1ccc(c(c1)CC[NH3+])OC
Canonical_SMILES	COc1ccccc1CC[NH3+]
InChI	1/C9H13NO/c1-11-9-5-3-2-4-8(9)6-7-10/h2-5H,6-7,10H2,1H3/p+1/fC9H14NO/h10H/q+1
InChI_3D	1S/C9H13NO/c1-11-9-5-3-2-4-8(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/F:m/rA:25nCCCCCCCCCN+OHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;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;1.735,2.0001,0;2.6025,2.4976,0;3.47,2.995,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;1.4863,2.4339,0;1.9837,1.5664,0;2.3538,2.9313,0;2.8512,2.0638,0;3.7187,2.5613,0;3.2213,3.4288,0;3.9037,3.2437,0;
Duplicates	CHEMBL100635_p7;CHEMBL539846_m2_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100635_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100635_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100635_p7.sdf