CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186715_m2_p0 (2528588)

Formula C₁₇H₂₅NO₃

MW 291.39

InChIKey NVQFCMWUJORFPO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.08

logP 1.3455

PSA 57.61

MR 83.2298

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.64293

PM7_Total_Energy_ev -3498.16071

PM7_Electronic_Energy_ev -29542.328

PM7_Dipole_Debye 4.67006

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.449

PM7_LUMO_Energy_ev 0.637

PM7_COSMO_Area_square_ang 279.81

PM7_COSMO_Volue_cubic_ang 352.67

PM7_Electron_Affinity_ev -0.637

PM7_Ionization_Energy_ev 8.449

PM7_Energy_Gap_ev 9.086

PM7_Global_Hardness_ev 4.543

PM7_Global_Softness_ev 0.2201188641866608

PM7_Chemical_Potential_ev -3.906

PM7_Electronigativity_ev 3.906

PM7_Back_Donation_Energy_ev -1.13575

PM7_Electrophilicity_ev 1.6791587057010786

OPENEYE_Name (1~{S},4~{S},5~{S},6~{S},9~{S},13~{R})-5-hydroxy-6-methyl-13-azatetracyclo[11.3.1.0^{1,9}.0^{4,9}]heptadecane-2,8-dione

SMILES C1(=O)CC2C(C(CC(=O)C23C14CCCN(C4)CCC3)C)O

Canonical_SMILES C[C@H]1CC(=O)[C@]23[C@@H]([C@H]1O)CC(=O)[C@]13CCCN(C1)CCC2

InChI 1/C17H25NO3/c1-11-8-14(20)17-5-3-7-18-6-2-4-16(17,10-18)13(19)9-12(17)15(11)21/h11-12,15,21H,2-10H2,1H3

InChI_3D 1S/C17H25NO3/c1-11-8-14(20)17-5-3-7-18-6-2-4-16(17,10-18)13(19)9-12(17)15(11)21/h11-12,15,21H,2-10H2,1H3/t11-,12+,15-,16-,17+/m0/s1

AuxInfo 1/0/N:17,5,6,7,8,9,10,4,3,11,13,12,1,2,14,15,16,18,19,20,21/rA:46cCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s5;s6;s5;s6;;s3;s4;s12s13;s1s7s11;s2s8s12s15;s13;s9s10s11;d1;d2;s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s17;s17;s17;s21;/rC:;2.2226,-1.3578,0;-.309,-.9511,0;2.3271,-2.3523,0;3.2496,2.7967,0;3.1037,-.7895,0;3.601,3.7329,0;2.2453,-1.3024,0;2.8982,1.8604,0;3.2379,.2014,0;2.9614,4.5349,0;.5,-1.5388,0;1.5181,-2.9401,0;.6045,-2.5334,0;3.9524,4.6692,0;1.309,-.9511,0;2.7769,-4.1558,0;2.5469,.9242,0;-.5878,.809,0;3.0316,-.77,0;.1812,-4.2314,0;-.559,-1.3841,0;-.7658,-.7477,0;2.8077,-2.2145,0;2.5463,-2.8017,0;3.7177,2.621,0;2.7815,2.9724,0;3.6017,-.7447,0;3.2582,-1.2651,0;3.1329,3.9086,0;4.0691,3.5572,0;2.5908,-1.6638,0;1.9698,-1.7197,0;3.3664,1.6848,0;2.4301,2.0361,0;3.5134,.6187,0;3.706,.0257,0;3.1371,4.0668,0;2.5441,4.2595,0;.5,-1.0388,0;1.2385,-3.3546,0;.1057,-2.4985,0;3.1242,-3.7961,0;3.1366,-4.5031,0;2.4296,-4.5154,0;-.2995,-4.3692,0;

Duplicates CHEMBL5186715_m2_p0;CHEMBL5221977_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186715_m2_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186715_m2_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186715_m2_p0.sdf

Formula	C₁₇H₂₅NO₃
MW	291.39
InChIKey	NVQFCMWUJORFPO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.08
logP	1.3455
PSA	57.61
MR	83.2298
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.64293
PM7_Total_Energy_ev	-3498.16071
PM7_Electronic_Energy_ev	-29542.328
PM7_Dipole_Debye	4.67006
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.449
PM7_LUMO_Energy_ev	0.637
PM7_COSMO_Area_square_ang	279.81
PM7_COSMO_Volue_cubic_ang	352.67
PM7_Electron_Affinity_ev	-0.637
PM7_Ionization_Energy_ev	8.449
PM7_Energy_Gap_ev	9.086
PM7_Global_Hardness_ev	4.543
PM7_Global_Softness_ev	0.2201188641866608
PM7_Chemical_Potential_ev	-3.906
PM7_Electronigativity_ev	3.906
PM7_Back_Donation_Energy_ev	-1.13575
PM7_Electrophilicity_ev	1.6791587057010786
OPENEYE_Name	(1~{S},4~{S},5~{S},6~{S},9~{S},13~{R})-5-hydroxy-6-methyl-13-azatetracyclo[11.3.1.0^{1,9}.0^{4,9}]heptadecane-2,8-dione
SMILES	C1(=O)CC2C(C(CC(=O)C23C14CCCN(C4)CCC3)C)O
Canonical_SMILES	C[C@H]1CC(=O)[C@]23[C@@H]([C@H]1O)CC(=O)[C@]13CCCN(C1)CCC2
InChI	1/C17H25NO3/c1-11-8-14(20)17-5-3-7-18-6-2-4-16(17,10-18)13(19)9-12(17)15(11)21/h11-12,15,21H,2-10H2,1H3
InChI_3D	1S/C17H25NO3/c1-11-8-14(20)17-5-3-7-18-6-2-4-16(17,10-18)13(19)9-12(17)15(11)21/h11-12,15,21H,2-10H2,1H3/t11-,12+,15-,16-,17+/m0/s1
AuxInfo	1/0/N:17,5,6,7,8,9,10,4,3,11,13,12,1,2,14,15,16,18,19,20,21/rA:46cCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s5;s6;s5;s6;;s3;s4;s12s13;s1s7s11;s2s8s12s15;s13;s9s10s11;d1;d2;s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s17;s17;s17;s21;/rC:;2.2226,-1.3578,0;-.309,-.9511,0;2.3271,-2.3523,0;3.2496,2.7967,0;3.1037,-.7895,0;3.601,3.7329,0;2.2453,-1.3024,0;2.8982,1.8604,0;3.2379,.2014,0;2.9614,4.5349,0;.5,-1.5388,0;1.5181,-2.9401,0;.6045,-2.5334,0;3.9524,4.6692,0;1.309,-.9511,0;2.7769,-4.1558,0;2.5469,.9242,0;-.5878,.809,0;3.0316,-.77,0;.1812,-4.2314,0;-.559,-1.3841,0;-.7658,-.7477,0;2.8077,-2.2145,0;2.5463,-2.8017,0;3.7177,2.621,0;2.7815,2.9724,0;3.6017,-.7447,0;3.2582,-1.2651,0;3.1329,3.9086,0;4.0691,3.5572,0;2.5908,-1.6638,0;1.9698,-1.7197,0;3.3664,1.6848,0;2.4301,2.0361,0;3.5134,.6187,0;3.706,.0257,0;3.1371,4.0668,0;2.5441,4.2595,0;.5,-1.0388,0;1.2385,-3.3546,0;.1057,-2.4985,0;3.1242,-3.7961,0;3.1366,-4.5031,0;2.4296,-4.5154,0;-.2995,-4.3692,0;
Duplicates	CHEMBL5186715_m2_p0;CHEMBL5221977_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186715_m2_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186715_m2_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186715_m2_p0.sdf