CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195142_p7 (2537823)

Formula C₁₃H₁₄NO

MW 200.26

InChIKey WXCFCNCGPYJALB-OCHNQFNHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 2

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 2.74

logP 2.2208

PSA 36.87

MR 61.8891

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 155.34425

PM7_Total_Energy_ev -2259.99698

PM7_Electronic_Energy_ev -14243.05283

PM7_Dipole_Debye 10.98075

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.224

PM7_LUMO_Energy_ev -3.984

PM7_COSMO_Area_square_ang 238.05

PM7_COSMO_Volue_cubic_ang 254.2

PM7_Electron_Affinity_ev 3.984

PM7_Ionization_Energy_ev 12.224

PM7_Energy_Gap_ev 8.24

PM7_Global_Hardness_ev 4.12

PM7_Global_Softness_ev 0.24271844660194175

PM7_Chemical_Potential_ev -8.104

PM7_Electronigativity_ev 8.104

PM7_Back_Donation_Energy_ev -1.03

PM7_Electrophilicity_ev 7.970244660194175

OPENEYE_Name (2-phenoxyphenyl)methylammonium

SMILES c1ccc(cc1)Oc2ccccc2C[NH3+]

Canonical_SMILES [NH3+]Cc1ccccc1Oc1ccccc1

InChI 1/C13H13NO/c14-10-11-6-4-5-9-13(11)15-12-7-2-1-3-8-12/h1-9H,10,14H2/p+1/fC13H14NO/h14H/q+1

InChI_3D 1S/C13H13NO/c14-10-11-6-4-5-9-13(11)15-12-7-2-1-3-8-12/h1-9H,10,14H2/p+1

AuxInfo 1/1/N:1,3,4,2,5,6,7,8,9,13,10,11,12,14,15/E:(2,3)(7,8)/F:m/E:m/rA:29nCCCCCCCCCCCCCN+OHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;s13;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s14;/rC:;-2.6071,5.2656,0;-.8675,.4975,0;.8675,.4975,0;-2.61,4.2656,0;-1.7425,5.7681,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7395,3.763,0;-.872,5.2655,0;0,2.0104,0;-.866,4.2604,0;.641,6.145,0;.1384,7.0095,0;0,3.7604,0;0,-.5,0;-3.0401,5.5156,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0434,4.0162,0;-1.7432,6.2681,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7409,3.263,0;1.0733,6.3963,0;.8923,5.7127,0;.5707,7.2608,0;-.2938,6.7583,0;-.1128,7.4418,0;

Duplicates CHEMBL5195142_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195142_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195142_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195142_p7.sdf

Formula	C₁₃H₁₄NO
MW	200.26
InChIKey	WXCFCNCGPYJALB-OCHNQFNHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	2
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	2.74
logP	2.2208
PSA	36.87
MR	61.8891
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	155.34425
PM7_Total_Energy_ev	-2259.99698
PM7_Electronic_Energy_ev	-14243.05283
PM7_Dipole_Debye	10.98075
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.224
PM7_LUMO_Energy_ev	-3.984
PM7_COSMO_Area_square_ang	238.05
PM7_COSMO_Volue_cubic_ang	254.2
PM7_Electron_Affinity_ev	3.984
PM7_Ionization_Energy_ev	12.224
PM7_Energy_Gap_ev	8.24
PM7_Global_Hardness_ev	4.12
PM7_Global_Softness_ev	0.24271844660194175
PM7_Chemical_Potential_ev	-8.104
PM7_Electronigativity_ev	8.104
PM7_Back_Donation_Energy_ev	-1.03
PM7_Electrophilicity_ev	7.970244660194175
OPENEYE_Name	(2-phenoxyphenyl)methylammonium
SMILES	c1ccc(cc1)Oc2ccccc2C[NH3+]
Canonical_SMILES	[NH3+]Cc1ccccc1Oc1ccccc1
InChI	1/C13H13NO/c14-10-11-6-4-5-9-13(11)15-12-7-2-1-3-8-12/h1-9H,10,14H2/p+1/fC13H14NO/h14H/q+1
InChI_3D	1S/C13H13NO/c14-10-11-6-4-5-9-13(11)15-12-7-2-1-3-8-12/h1-9H,10,14H2/p+1
AuxInfo	1/1/N:1,3,4,2,5,6,7,8,9,13,10,11,12,14,15/E:(2,3)(7,8)/F:m/E:m/rA:29nCCCCCCCCCCCCCN+OHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;s13;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s14;/rC:;-2.6071,5.2656,0;-.8675,.4975,0;.8675,.4975,0;-2.61,4.2656,0;-1.7425,5.7681,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7395,3.763,0;-.872,5.2655,0;0,2.0104,0;-.866,4.2604,0;.641,6.145,0;.1384,7.0095,0;0,3.7604,0;0,-.5,0;-3.0401,5.5156,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0434,4.0162,0;-1.7432,6.2681,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7409,3.263,0;1.0733,6.3963,0;.8923,5.7127,0;.5707,7.2608,0;-.2938,6.7583,0;-.1128,7.4418,0;
Duplicates	CHEMBL5195142_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195142_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195142_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195142_p7.sdf