CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193871_p7 (2536428)

Formula C₁₀H₁₄NO₂

MW 180.23

InChIKey MVMBHROGUUNWGE-SGWHFWNZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.15

logP 0.5324

PSA 53.94

MR 51.6791

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 88.37235

PM7_Total_Energy_ev -2187.24678

PM7_Electronic_Energy_ev -12181.14296

PM7_Dipole_Debye 21.29192

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.726

PM7_LUMO_Energy_ev -4.242

PM7_COSMO_Area_square_ang 227.76

PM7_COSMO_Volue_cubic_ang 228.13

PM7_Electron_Affinity_ev 4.242

PM7_Ionization_Energy_ev 11.726

PM7_Energy_Gap_ev 7.484

PM7_Global_Hardness_ev 3.742

PM7_Global_Softness_ev 0.2672367717797969

PM7_Chemical_Potential_ev -7.984

PM7_Electronigativity_ev 7.984

PM7_Back_Donation_Energy_ev -0.9355

PM7_Electrophilicity_ev 8.517404596472474

OPENEYE_Name [3-(4-methylphenoxy)-3-oxo-propyl]ammonium

SMILES c1cc(ccc1C)OC(=O)CC[NH3+]

Canonical_SMILES [NH3+]CCC(=O)Oc1ccc(cc1)C

InChI 1/C10H13NO2/c1-8-2-4-9(5-3-8)13-10(12)6-7-11/h2-5H,6-7,11H2,1H3/p+1/fC10H14NO2/h11H/q+1

InChI_3D 1S/C10H13NO2/c1-8-2-4-9(5-3-8)13-10(12)6-7-11/h2-5H,6-7,11H2,1H3/p+1

AuxInfo 1/1/N:8,1,2,3,4,9,10,5,6,7,11,12,13/E:(2,3)(4,5)/F:m/E:m/rA:27nCCCCCCCCCCN+OOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7;s9;s10;d7;s6s7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,3.5104,0;0,-1,0;-.866,4.5104,0;-.866,5.5104,0;-.866,6.5104,0;-1.7321,3.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-1.366,4.5104,0;-.366,4.5104,0;-1.366,5.5104,0;-.366,5.5104,0;-1.366,6.5104,0;-.366,6.5104,0;-.866,7.0104,0;

Duplicates CHEMBL5193871_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193871_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193871_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193871_p7.sdf

Formula	C₁₀H₁₄NO₂
MW	180.23
InChIKey	MVMBHROGUUNWGE-SGWHFWNZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.15
logP	0.5324
PSA	53.94
MR	51.6791
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	88.37235
PM7_Total_Energy_ev	-2187.24678
PM7_Electronic_Energy_ev	-12181.14296
PM7_Dipole_Debye	21.29192
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.726
PM7_LUMO_Energy_ev	-4.242
PM7_COSMO_Area_square_ang	227.76
PM7_COSMO_Volue_cubic_ang	228.13
PM7_Electron_Affinity_ev	4.242
PM7_Ionization_Energy_ev	11.726
PM7_Energy_Gap_ev	7.484
PM7_Global_Hardness_ev	3.742
PM7_Global_Softness_ev	0.2672367717797969
PM7_Chemical_Potential_ev	-7.984
PM7_Electronigativity_ev	7.984
PM7_Back_Donation_Energy_ev	-0.9355
PM7_Electrophilicity_ev	8.517404596472474
OPENEYE_Name	[3-(4-methylphenoxy)-3-oxo-propyl]ammonium
SMILES	c1cc(ccc1C)OC(=O)CC[NH3+]
Canonical_SMILES	[NH3+]CCC(=O)Oc1ccc(cc1)C
InChI	1/C10H13NO2/c1-8-2-4-9(5-3-8)13-10(12)6-7-11/h2-5H,6-7,11H2,1H3/p+1/fC10H14NO2/h11H/q+1
InChI_3D	1S/C10H13NO2/c1-8-2-4-9(5-3-8)13-10(12)6-7-11/h2-5H,6-7,11H2,1H3/p+1
AuxInfo	1/1/N:8,1,2,3,4,9,10,5,6,7,11,12,13/E:(2,3)(4,5)/F:m/E:m/rA:27nCCCCCCCCCCN+OOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7;s9;s10;d7;s6s7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,3.5104,0;0,-1,0;-.866,4.5104,0;-.866,5.5104,0;-.866,6.5104,0;-1.7321,3.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-1.366,4.5104,0;-.366,4.5104,0;-1.366,5.5104,0;-.366,5.5104,0;-1.366,6.5104,0;-.366,6.5104,0;-.866,7.0104,0;
Duplicates	CHEMBL5193871_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193871_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193871_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193871_p7.sdf