CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6593_p0 (2922)

Formula C₁₇H₂₅NO₂

MW 275.39

InChIKey SJIMDGIDDDGXLI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.44

logP 2.3747

PSA 37.38

MR 82.068

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.08302

PM7_Total_Energy_ev -3200.7826

PM7_Electronic_Energy_ev -27195.02903

PM7_Dipole_Debye 4.93886

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.29

PM7_LUMO_Energy_ev 0.582

PM7_COSMO_Area_square_ang 270.22

PM7_COSMO_Volue_cubic_ang 339.89

PM7_Electron_Affinity_ev -0.582

PM7_Ionization_Energy_ev 8.29

PM7_Energy_Gap_ev 8.872

PM7_Global_Hardness_ev 4.436

PM7_Global_Softness_ev 0.2254283137962128

PM7_Chemical_Potential_ev -3.854

PM7_Electronigativity_ev 3.854

PM7_Back_Donation_Energy_ev -1.109

PM7_Electrophilicity_ev 1.6741789900811541

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

SMILES C1(=O)CC2CC(CC(=O)C23C14CCCN(C4)CCC3)C

Canonical_SMILES C[C@@H]1C[C@H]2CC(=O)[C@]34[C@]2(C(=O)C1)CCCN(C4)CCC3

InChI 1/C17H25NO2/c1-12-8-13-10-14(19)16-4-2-6-18(11-16)7-3-5-17(13,16)15(20)9-12/h12-13H,2-11H2,1H3

InChI_3D 1S/C17H25NO2/c1-12-8-13-10-14(19)16-4-2-6-18(11-16)7-3-5-17(13,16)15(20)9-12/h12-13H,2-11H2,1H3/t12-,13+,16+,17-/m1/s1

AuxInfo 1/0/N:17,5,6,7,8,10,11,9,4,3,12,14,13,1,2,15,16,18,19,20/rA:45cCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s5;s6;;s5;s6;;s3s9;s4s9;s1s7s12;s2s8s13s15;s14;s10s11s12;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s17;s17;s17;/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;.6045,-2.5334,0;2.8982,1.8604,0;3.2379,.2014,0;2.9614,4.5349,0;.5,-1.5388,0;1.5181,-2.9401,0;3.9524,4.6692,0;1.309,-.9511,0;.9589,-3.7691,0;2.5469,.9242,0;-.5878,.809,0;3.0316,-.77,0;-.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;.4836,-3.0185,0;.1057,-2.4985,0;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;1.8777,-3.2874,0;1.3734,-4.0487,0;.6793,-4.1837,0;.5444,-3.4895,0;

Duplicates ChEBI6593_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6593_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6593_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6593_p0.sdf

Formula	C₁₇H₂₅NO₂
MW	275.39
InChIKey	SJIMDGIDDDGXLI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.44
logP	2.3747
PSA	37.38
MR	82.068
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.08302
PM7_Total_Energy_ev	-3200.7826
PM7_Electronic_Energy_ev	-27195.02903
PM7_Dipole_Debye	4.93886
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.29
PM7_LUMO_Energy_ev	0.582
PM7_COSMO_Area_square_ang	270.22
PM7_COSMO_Volue_cubic_ang	339.89
PM7_Electron_Affinity_ev	-0.582
PM7_Ionization_Energy_ev	8.29
PM7_Energy_Gap_ev	8.872
PM7_Global_Hardness_ev	4.436
PM7_Global_Softness_ev	0.2254283137962128
PM7_Chemical_Potential_ev	-3.854
PM7_Electronigativity_ev	3.854
PM7_Back_Donation_Energy_ev	-1.109
PM7_Electrophilicity_ev	1.6741789900811541
OPENEYE_Name	(1~{S},4~{S},6~{R},9~{S},13~{S})-6-methyl-13-azatetracyclo[11.3.1.0^{1,9}.0^{4,9}]heptadecane-2,8-dione
SMILES	C1(=O)CC2CC(CC(=O)C23C14CCCN(C4)CCC3)C
Canonical_SMILES	C[C@@H]1C[C@H]2CC(=O)[C@]34[C@]2(C(=O)C1)CCCN(C4)CCC3
InChI	1/C17H25NO2/c1-12-8-13-10-14(19)16-4-2-6-18(11-16)7-3-5-17(13,16)15(20)9-12/h12-13H,2-11H2,1H3
InChI_3D	1S/C17H25NO2/c1-12-8-13-10-14(19)16-4-2-6-18(11-16)7-3-5-17(13,16)15(20)9-12/h12-13H,2-11H2,1H3/t12-,13+,16+,17-/m1/s1
AuxInfo	1/0/N:17,5,6,7,8,10,11,9,4,3,12,14,13,1,2,15,16,18,19,20/rA:45cCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s5;s6;;s5;s6;;s3s9;s4s9;s1s7s12;s2s8s13s15;s14;s10s11s12;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s17;s17;s17;/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;.6045,-2.5334,0;2.8982,1.8604,0;3.2379,.2014,0;2.9614,4.5349,0;.5,-1.5388,0;1.5181,-2.9401,0;3.9524,4.6692,0;1.309,-.9511,0;.9589,-3.7691,0;2.5469,.9242,0;-.5878,.809,0;3.0316,-.77,0;-.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;.4836,-3.0185,0;.1057,-2.4985,0;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;1.8777,-3.2874,0;1.3734,-4.0487,0;.6793,-4.1837,0;.5444,-3.4895,0;
Duplicates	ChEBI6593_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6593_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6593_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6593_p0.sdf