CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103764_p7 (3876)

Formula C₁₅H₂₄NO

MW 234.36

InChIKey FTKMTKKBBQOHBM-SGIJEAGMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.9

logP 3.6653

PSA 25.84

MR 76.5524

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 93.2162

PM7_Total_Energy_ev -2642.18164

PM7_Electronic_Energy_ev -19260.39345

PM7_Dipole_Debye 10.9285

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.907

PM7_LUMO_Energy_ev -3.384

PM7_COSMO_Area_square_ang 293.57

PM7_COSMO_Volue_cubic_ang 323.77

PM7_Electron_Affinity_ev 3.384

PM7_Ionization_Energy_ev 11.907

PM7_Energy_Gap_ev 8.523

PM7_Global_Hardness_ev 4.2615

PM7_Global_Softness_ev 0.23465915757362432

PM7_Chemical_Potential_ev -7.6455

PM7_Electronigativity_ev 7.6455

PM7_Back_Donation_Energy_ev -1.065375

PM7_Electrophilicity_ev 6.858344508975713

OPENEYE_Name (2~{S},6~{R})-4,4,6-trimethyl-2-(2-phenylethyl)-1,3-oxazinan-3-ium

SMILES c1ccc(cc1)CCC2[NH2+]C(CC(O2)C)(C)C

Canonical_SMILES C[C@H]1O[C@@H](CCc2ccccc2)[NH2+]C(C1)(C)C

InChI 1/C15H23NO/c1-12-11-15(2,3)16-14(17-12)10-9-13-7-5-4-6-8-13/h4-8,12,14,16H,9-11H2,1-3H3/p+1/fC15H24NO/h16H/q+1

InChI_3D 1S/C15H23NO/c1-12-11-15(2,3)16-14(17-12)10-9-13-7-5-4-6-8-13/h4-8,12,14,16H,9-11H2,1-3H3/p+1/t12-,14+/m1/s1

AuxInfo 1/1/N:11,12,13,1,2,3,4,5,14,15,7,8,6,9,10,16,17/E:(2,3)(5,6)(7,8)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;s7;s8;s10;s10;s6;s9s14;s9s10;s8s9;s1;s2;s3;s4;s5;s7;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;/rC:3.7265,6.4104,0;4.3685,5.6437,0;2.7404,6.2435,0;4.021,4.7005,0;2.3929,5.3003,0;3.0314,4.524,0;;0,1.0052,0;1.735,1.0052,0;.8675,-.4975,0;-.3457,1.9435,0;1.9911,-1.8392,0;.2255,-1.2642,0;2.6857,3.5856,0;2.34,2.6473,0;1.735,0,0;.8675,1.5129,0;3.8993,6.8796,0;4.8611,5.7293,0;2.4211,6.6282,0;4.342,4.3171,0;1.8999,5.2168,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9174,0;2.2272,.9174,0;.1235,2.1164,0;-.8149,1.7707,0;-.5186,2.4127,0;2.3744,-1.5181,0;2.3121,-2.2225,0;1.6077,-2.1602,0;.6088,-1.5852,0;-.0956,-1.6475,0;-.1579,-.9431,0;3.1549,3.4128,0;2.2165,3.7585,0;1.8708,2.8202,0;2.8092,2.4744,0;2.2275,.0863,0;1.9051,-.4702,0;

Duplicates CHEMBL103764_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103764_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103764_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103764_p7.sdf

Formula	C₁₅H₂₄NO
MW	234.36
InChIKey	FTKMTKKBBQOHBM-SGIJEAGMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.9
logP	3.6653
PSA	25.84
MR	76.5524
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	93.2162
PM7_Total_Energy_ev	-2642.18164
PM7_Electronic_Energy_ev	-19260.39345
PM7_Dipole_Debye	10.9285
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.907
PM7_LUMO_Energy_ev	-3.384
PM7_COSMO_Area_square_ang	293.57
PM7_COSMO_Volue_cubic_ang	323.77
PM7_Electron_Affinity_ev	3.384
PM7_Ionization_Energy_ev	11.907
PM7_Energy_Gap_ev	8.523
PM7_Global_Hardness_ev	4.2615
PM7_Global_Softness_ev	0.23465915757362432
PM7_Chemical_Potential_ev	-7.6455
PM7_Electronigativity_ev	7.6455
PM7_Back_Donation_Energy_ev	-1.065375
PM7_Electrophilicity_ev	6.858344508975713
OPENEYE_Name	(2~{S},6~{R})-4,4,6-trimethyl-2-(2-phenylethyl)-1,3-oxazinan-3-ium
SMILES	c1ccc(cc1)CCC2[NH2+]C(CC(O2)C)(C)C
Canonical_SMILES	C[C@H]1O[C@@H](CCc2ccccc2)[NH2+]C(C1)(C)C
InChI	1/C15H23NO/c1-12-11-15(2,3)16-14(17-12)10-9-13-7-5-4-6-8-13/h4-8,12,14,16H,9-11H2,1-3H3/p+1/fC15H24NO/h16H/q+1
InChI_3D	1S/C15H23NO/c1-12-11-15(2,3)16-14(17-12)10-9-13-7-5-4-6-8-13/h4-8,12,14,16H,9-11H2,1-3H3/p+1/t12-,14+/m1/s1
AuxInfo	1/1/N:11,12,13,1,2,3,4,5,14,15,7,8,6,9,10,16,17/E:(2,3)(5,6)(7,8)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;s7;s8;s10;s10;s6;s9s14;s9s10;s8s9;s1;s2;s3;s4;s5;s7;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;/rC:3.7265,6.4104,0;4.3685,5.6437,0;2.7404,6.2435,0;4.021,4.7005,0;2.3929,5.3003,0;3.0314,4.524,0;;0,1.0052,0;1.735,1.0052,0;.8675,-.4975,0;-.3457,1.9435,0;1.9911,-1.8392,0;.2255,-1.2642,0;2.6857,3.5856,0;2.34,2.6473,0;1.735,0,0;.8675,1.5129,0;3.8993,6.8796,0;4.8611,5.7293,0;2.4211,6.6282,0;4.342,4.3171,0;1.8999,5.2168,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9174,0;2.2272,.9174,0;.1235,2.1164,0;-.8149,1.7707,0;-.5186,2.4127,0;2.3744,-1.5181,0;2.3121,-2.2225,0;1.6077,-2.1602,0;.6088,-1.5852,0;-.0956,-1.6475,0;-.1579,-.9431,0;3.1549,3.4128,0;2.2165,3.7585,0;1.8708,2.8202,0;2.8092,2.4744,0;2.2275,.0863,0;1.9051,-.4702,0;
Duplicates	CHEMBL103764_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103764_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103764_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103764_p7.sdf