CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103764_p0 (3875)

Formula C₁₅H₂₃NO

MW 233.35

InChIKey FTKMTKKBBQOHBM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.9

logP 3.4511

PSA 21.26

MR 75.5897

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.00206

PM7_Total_Energy_ev -2634.85792

PM7_Electronic_Energy_ev -18872.60294

PM7_Dipole_Debye 2.87748

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.968

PM7_LUMO_Energy_ev 0.377

PM7_COSMO_Area_square_ang 292.06

PM7_COSMO_Volue_cubic_ang 320.78

PM7_Electron_Affinity_ev -0.377

PM7_Ionization_Energy_ev 8.968

PM7_Energy_Gap_ev 9.345

PM7_Global_Hardness_ev 4.6725

PM7_Global_Softness_ev 0.21401819154628143

PM7_Chemical_Potential_ev -4.2955

PM7_Electronigativity_ev 4.2955

PM7_Back_Donation_Energy_ev -1.168125

PM7_Electrophilicity_ev 1.9744590957731407

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

SMILES c1ccc(cc1)CCC2NC(CC(O2)C)(C)C

Canonical_SMILES C[C@H]1O[C@@H](CCc2ccccc2)NC(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

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/t12-,14+/m1/s1

AuxInfo 1/0/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)/rA:40cCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.1676,-.2506,0;

Duplicates CHEMBL103764_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103764_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103764_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103764_p0.sdf

Formula	C₁₅H₂₃NO
MW	233.35
InChIKey	FTKMTKKBBQOHBM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.9
logP	3.4511
PSA	21.26
MR	75.5897
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.00206
PM7_Total_Energy_ev	-2634.85792
PM7_Electronic_Energy_ev	-18872.60294
PM7_Dipole_Debye	2.87748
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.968
PM7_LUMO_Energy_ev	0.377
PM7_COSMO_Area_square_ang	292.06
PM7_COSMO_Volue_cubic_ang	320.78
PM7_Electron_Affinity_ev	-0.377
PM7_Ionization_Energy_ev	8.968
PM7_Energy_Gap_ev	9.345
PM7_Global_Hardness_ev	4.6725
PM7_Global_Softness_ev	0.21401819154628143
PM7_Chemical_Potential_ev	-4.2955
PM7_Electronigativity_ev	4.2955
PM7_Back_Donation_Energy_ev	-1.168125
PM7_Electrophilicity_ev	1.9744590957731407
OPENEYE_Name	(2~{S},6~{R})-4,4,6-trimethyl-2-(2-phenylethyl)-1,3-oxazinane
SMILES	c1ccc(cc1)CCC2NC(CC(O2)C)(C)C
Canonical_SMILES	C[C@H]1O[C@@H](CCc2ccccc2)NC(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
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/t12-,14+/m1/s1
AuxInfo	1/0/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)/rA:40cCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.1676,-.2506,0;
Duplicates	CHEMBL103764_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103764_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103764_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103764_p0.sdf