CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103951_p7 (4073)

Formula C₁₅H₁₈NO

MW 228.31

InChIKey XTNXLNGNJZRBRW-KWQDNLQUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.12

logP 1.829

PSA 25.84

MR 71.0944

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 159.77432

PM7_Total_Energy_ev -2559.39386

PM7_Electronic_Energy_ev -16277.52304

PM7_Dipole_Debye 7.02159

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.701

PM7_LUMO_Energy_ev -4.265

PM7_COSMO_Area_square_ang 289.83

PM7_COSMO_Volue_cubic_ang 299.5

PM7_Electron_Affinity_ev 4.265

PM7_Ionization_Energy_ev 11.701

PM7_Energy_Gap_ev 7.436

PM7_Global_Hardness_ev 3.718

PM7_Global_Softness_ev 0.2689618074233459

PM7_Chemical_Potential_ev -7.983

PM7_Electronigativity_ev 7.983

PM7_Back_Donation_Energy_ev -0.9295

PM7_Electrophilicity_ev 8.570237896718666

OPENEYE_Name benzyl(2-phenoxyethyl)ammonium

SMILES c1ccc(cc1)C[NH2+]CCOc2ccccc2

Canonical_SMILES c1ccc(cc1)OCC[NH2+]Cc1ccccc1

InChI 1/C15H17NO/c1-3-7-14(8-4-1)13-16-11-12-17-15-9-5-2-6-10-15/h1-10,16H,11-13H2/p+1/fC15H18NO/h16H/q+1

InChI_3D 1S/C15H17NO/c1-3-7-14(8-4-1)13-16-11-12-17-15-9-5-2-6-10-15/h1-10,16H,11-13H2/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,14,15,13,11,12,16,17/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;;s14;s13s14;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;2.6071,8.5156,0;-.8675,.4975,0;.8675,.4975,0;2.61,7.5156,0;1.7425,9.0181,0;-.8675,1.5027,0;.8675,1.5027,0;1.7395,7.013,0;.872,8.5155,0;0,2.0104,0;.866,7.5104,0;0,3.0104,0;0,5.0104,0;0,6.0104,0;0,4.0104,0;0,7.0104,0;0,-.5,0;3.0401,8.7656,0;-1.3001,.2469,0;1.3001,.2469,0;3.0434,7.2662,0;1.7432,9.5181,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7409,6.513,0;.4397,8.7668,0;-.5,3.0104,0;.5,3.0104,0;.5,5.0104,0;-.5,5.0104,0;-.5,6.0104,0;.5,6.0104,0;-.5,4.0104,0;.5,4.0104,0;

Duplicates CHEMBL103951_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103951_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103951_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103951_p7.sdf

Formula	C₁₅H₁₈NO
MW	228.31
InChIKey	XTNXLNGNJZRBRW-KWQDNLQUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.12
logP	1.829
PSA	25.84
MR	71.0944
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	159.77432
PM7_Total_Energy_ev	-2559.39386
PM7_Electronic_Energy_ev	-16277.52304
PM7_Dipole_Debye	7.02159
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.701
PM7_LUMO_Energy_ev	-4.265
PM7_COSMO_Area_square_ang	289.83
PM7_COSMO_Volue_cubic_ang	299.5
PM7_Electron_Affinity_ev	4.265
PM7_Ionization_Energy_ev	11.701
PM7_Energy_Gap_ev	7.436
PM7_Global_Hardness_ev	3.718
PM7_Global_Softness_ev	0.2689618074233459
PM7_Chemical_Potential_ev	-7.983
PM7_Electronigativity_ev	7.983
PM7_Back_Donation_Energy_ev	-0.9295
PM7_Electrophilicity_ev	8.570237896718666
OPENEYE_Name	benzyl(2-phenoxyethyl)ammonium
SMILES	c1ccc(cc1)C[NH2+]CCOc2ccccc2
Canonical_SMILES	c1ccc(cc1)OCC[NH2+]Cc1ccccc1
InChI	1/C15H17NO/c1-3-7-14(8-4-1)13-16-11-12-17-15-9-5-2-6-10-15/h1-10,16H,11-13H2/p+1/fC15H18NO/h16H/q+1
InChI_3D	1S/C15H17NO/c1-3-7-14(8-4-1)13-16-11-12-17-15-9-5-2-6-10-15/h1-10,16H,11-13H2/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,14,15,13,11,12,16,17/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;;s14;s13s14;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;2.6071,8.5156,0;-.8675,.4975,0;.8675,.4975,0;2.61,7.5156,0;1.7425,9.0181,0;-.8675,1.5027,0;.8675,1.5027,0;1.7395,7.013,0;.872,8.5155,0;0,2.0104,0;.866,7.5104,0;0,3.0104,0;0,5.0104,0;0,6.0104,0;0,4.0104,0;0,7.0104,0;0,-.5,0;3.0401,8.7656,0;-1.3001,.2469,0;1.3001,.2469,0;3.0434,7.2662,0;1.7432,9.5181,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7409,6.513,0;.4397,8.7668,0;-.5,3.0104,0;.5,3.0104,0;.5,5.0104,0;-.5,5.0104,0;-.5,6.0104,0;.5,6.0104,0;-.5,4.0104,0;.5,4.0104,0;
Duplicates	CHEMBL103951_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103951_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103951_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103951_p7.sdf