CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189118_m2_p0 (2531159)

Formula C₁₆H₂₅NO₂

MW 263.38

InChIKey ZLMYGBDFISIGLH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.16

logP 2.124

PSA 40.54

MR 78.5208

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.58721

PM7_Total_Energy_ev -3080.35471

PM7_Electronic_Energy_ev -25980.28402

PM7_Dipole_Debye 2.37744

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.732

PM7_LUMO_Energy_ev 0.932

PM7_COSMO_Area_square_ang 257.57

PM7_COSMO_Volue_cubic_ang 325.47

PM7_Electron_Affinity_ev -0.932

PM7_Ionization_Energy_ev 8.732

PM7_Energy_Gap_ev 9.664

PM7_Global_Hardness_ev 4.832

PM7_Global_Softness_ev 0.20695364238410596

PM7_Chemical_Potential_ev -3.9

PM7_Electronigativity_ev 3.9

PM7_Back_Donation_Energy_ev -1.208

PM7_Electrophilicity_ev 1.5738824503311257

OPENEYE_Name (1~{S},2~{R},4~{R},6~{S},9~{S},13~{R})-2-hydroxy-4-methyl-13-azatetracyclo[7.7.0.0^{1,6}.0^{2,13}]hexadecan-8-one

SMILES C1(=O)CC2CC(CC3(C24C1CCCN3CCC4)O)C

Canonical_SMILES C[C@@H]1C[C@H]2CC(=O)[C@@H]3[C@]42[C@@](C1)(O)N(CCC3)CCC4

InChI 1/C16H25NO2/c1-11-8-12-9-14(18)13-4-2-6-17-7-3-5-15(12,13)16(17,19)10-11/h11-13,19H,2-10H2,1H3

InChI_3D 1S/C16H25NO2/c1-11-8-12-9-14(18)13-4-2-6-17-7-3-5-15(12,13)16(17,19)10-11/h11-13,19H,2-10H2,1H3/t11-,12+,13-,15+,16-/m1/s1

AuxInfo 1/0/N:16,3,4,5,6,9,10,7,2,8,13,12,11,1,14,15,17,18,19/rA:44cCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;;;s3;s4;s1s5;s2s7;s7s8;s6s11s12;s8s14;s13;s9s10s15;d1;s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s16;s16;s16;s19;/rC:;-.309,-.9511,0;1.3053,2.2882,0;3.0316,-.77,0;.3214,2.1096,0;2.2226,-1.3578,0;-.4135,-1.1321,0;.2909,.4502,0;2.0584,1.6302,0;2.9271,.2245,0;-.1525,1.229,0;.5,-1.5388,0;-.5181,-.1376,0;1.309,-.9511,0;1.2045,.0435,0;-2.2003,-.6199,0;2.0135,.6313,0;-.5878,.809,0;.3955,-.5443,0;-.559,-1.3841,0;-.7658,-.7477,0;1.1088,2.7479,0;1.7098,2.5821,0;3.5122,-.6322,0;3.2508,-1.2194,0;-.1606,2.2426,0;.3438,2.6091,0;2.5822,-1.7051,0;1.943,-1.7723,0;-.5345,-1.6173,0;-.9123,-1.0972,0;-.0687,.7975,0;.5705,.8647,0;2.2953,2.0705,0;2.5404,1.4972,0;3.048,.7097,0;3.4258,.1896,0;-.4279,1.6463,0;.5523,-2.0361,0;-.7373,.3118,0;-2.0625,-1.1006,0;-2.3381,-.1393,0;-2.6809,-.7578,0;.4477,-1.0416,0;

Duplicates CHEMBL5189118_m2_p0;CHEMBL5221750_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189118_m2_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189118_m2_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189118_m2_p0.sdf

Formula	C₁₆H₂₅NO₂
MW	263.38
InChIKey	ZLMYGBDFISIGLH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.16
logP	2.124
PSA	40.54
MR	78.5208
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.58721
PM7_Total_Energy_ev	-3080.35471
PM7_Electronic_Energy_ev	-25980.28402
PM7_Dipole_Debye	2.37744
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.732
PM7_LUMO_Energy_ev	0.932
PM7_COSMO_Area_square_ang	257.57
PM7_COSMO_Volue_cubic_ang	325.47
PM7_Electron_Affinity_ev	-0.932
PM7_Ionization_Energy_ev	8.732
PM7_Energy_Gap_ev	9.664
PM7_Global_Hardness_ev	4.832
PM7_Global_Softness_ev	0.20695364238410596
PM7_Chemical_Potential_ev	-3.9
PM7_Electronigativity_ev	3.9
PM7_Back_Donation_Energy_ev	-1.208
PM7_Electrophilicity_ev	1.5738824503311257
OPENEYE_Name	(1~{S},2~{R},4~{R},6~{S},9~{S},13~{R})-2-hydroxy-4-methyl-13-azatetracyclo[7.7.0.0^{1,6}.0^{2,13}]hexadecan-8-one
SMILES	C1(=O)CC2CC(CC3(C24C1CCCN3CCC4)O)C
Canonical_SMILES	C[C@@H]1C[C@H]2CC(=O)[C@@H]3[C@]42[C@@](C1)(O)N(CCC3)CCC4
InChI	1/C16H25NO2/c1-11-8-12-9-14(18)13-4-2-6-17-7-3-5-15(12,13)16(17,19)10-11/h11-13,19H,2-10H2,1H3
InChI_3D	1S/C16H25NO2/c1-11-8-12-9-14(18)13-4-2-6-17-7-3-5-15(12,13)16(17,19)10-11/h11-13,19H,2-10H2,1H3/t11-,12+,13-,15+,16-/m1/s1
AuxInfo	1/0/N:16,3,4,5,6,9,10,7,2,8,13,12,11,1,14,15,17,18,19/rA:44cCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;;;s3;s4;s1s5;s2s7;s7s8;s6s11s12;s8s14;s13;s9s10s15;d1;s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s16;s16;s16;s19;/rC:;-.309,-.9511,0;1.3053,2.2882,0;3.0316,-.77,0;.3214,2.1096,0;2.2226,-1.3578,0;-.4135,-1.1321,0;.2909,.4502,0;2.0584,1.6302,0;2.9271,.2245,0;-.1525,1.229,0;.5,-1.5388,0;-.5181,-.1376,0;1.309,-.9511,0;1.2045,.0435,0;-2.2003,-.6199,0;2.0135,.6313,0;-.5878,.809,0;.3955,-.5443,0;-.559,-1.3841,0;-.7658,-.7477,0;1.1088,2.7479,0;1.7098,2.5821,0;3.5122,-.6322,0;3.2508,-1.2194,0;-.1606,2.2426,0;.3438,2.6091,0;2.5822,-1.7051,0;1.943,-1.7723,0;-.5345,-1.6173,0;-.9123,-1.0972,0;-.0687,.7975,0;.5705,.8647,0;2.2953,2.0705,0;2.5404,1.4972,0;3.048,.7097,0;3.4258,.1896,0;-.4279,1.6463,0;.5523,-2.0361,0;-.7373,.3118,0;-2.0625,-1.1006,0;-2.3381,-.1393,0;-2.6809,-.7578,0;.4477,-1.0416,0;
Duplicates	CHEMBL5189118_m2_p0;CHEMBL5221750_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189118_m2_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189118_m2_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189118_m2_p0.sdf