CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6593_p7 (2923)

Formula C₁₇H₂₆NO₂

MW 276.4

InChIKey SJIMDGIDDDGXLI-NWDWIWQJNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.44

logP 2.5889

PSA 38.58

MR 83.0307

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 96.27822

PM7_Total_Energy_ev -3208.23449

PM7_Electronic_Energy_ev -27557.06299

PM7_Dipole_Debye 6.82039

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.973

PM7_LUMO_Energy_ev -3.321

PM7_COSMO_Area_square_ang 274.92

PM7_COSMO_Volue_cubic_ang 345.96

PM7_Electron_Affinity_ev 3.321

PM7_Ionization_Energy_ev 12.973

PM7_Energy_Gap_ev 9.652

PM7_Global_Hardness_ev 4.826

PM7_Global_Softness_ev 0.20721094073767096

PM7_Chemical_Potential_ev -8.147

PM7_Electronigativity_ev 8.147

PM7_Back_Donation_Energy_ev -1.2065

PM7_Electrophilicity_ev 6.8766689805221715

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

SMILES C1(=O)CC2CC(CC(=O)C23C14CCC[NH+](C4)CCC3)C

Canonical_SMILES C[C@@H]1C[C@H]2CC(=O)[C@]34[C@]2(C(=O)C1)CCC[N@H+](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/p+1/fC17H26NO2/h18H/q+1

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/p+1/t12-,13+,16+,17-/m1/s1

AuxInfo 1/1/N:17,5,6,7,8,10,11,9,4,3,12,14,13,1,2,15,16,18,19,20/F:m/rA:46cCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s18;/rC:;2.2226,-1.3578,0;-.309,-.9511,0;2.3271,-2.3523,0;1.9288,2.8263,0;3.1037,-.7895,0;1.6198,3.7774,0;2.2453,-1.3024,0;.6045,-2.5334,0;2.2378,1.8753,0;3.2379,.2014,0;.6197,4.0056,0;.5,-1.5388,0;1.5181,-2.9401,0;1.3108,4.7284,0;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;2.4044,2.9808,0;1.4533,2.6718,0;3.6017,-.7447,0;3.2582,-1.2651,0;1.1443,3.6229,0;2.0953,3.9319,0;2.5908,-1.6638,0;1.9698,-1.7197,0;.4836,-3.0185,0;.1057,-2.4985,0;2.7134,2.0298,0;1.7623,1.7208,0;3.5134,.6187,0;3.706,.0257,0;1.049,3.7492,0;.4652,3.5301,0;.5,-1.0388,0;1.8777,-3.2874,0;1.3734,-4.0487,0;.6793,-4.1837,0;.5444,-3.4895,0;2.9761,1.1807,0;

Duplicates ChEBI6593_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6593_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6593_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6593_p7.sdf

Formula	C₁₇H₂₆NO₂
MW	276.4
InChIKey	SJIMDGIDDDGXLI-NWDWIWQJNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.44
logP	2.5889
PSA	38.58
MR	83.0307
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	96.27822
PM7_Total_Energy_ev	-3208.23449
PM7_Electronic_Energy_ev	-27557.06299
PM7_Dipole_Debye	6.82039
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.973
PM7_LUMO_Energy_ev	-3.321
PM7_COSMO_Area_square_ang	274.92
PM7_COSMO_Volue_cubic_ang	345.96
PM7_Electron_Affinity_ev	3.321
PM7_Ionization_Energy_ev	12.973
PM7_Energy_Gap_ev	9.652
PM7_Global_Hardness_ev	4.826
PM7_Global_Softness_ev	0.20721094073767096
PM7_Chemical_Potential_ev	-8.147
PM7_Electronigativity_ev	8.147
PM7_Back_Donation_Energy_ev	-1.2065
PM7_Electrophilicity_ev	6.8766689805221715
OPENEYE_Name	(1~{S},4~{S},6~{R},9~{S},13~{S})-6-methyl-13-azoniatetracyclo[11.3.1.0^{1,9}.0^{4,9}]heptadecane-2,8-dione
SMILES	C1(=O)CC2CC(CC(=O)C23C14CCC[NH+](C4)CCC3)C
Canonical_SMILES	C[C@@H]1C[C@H]2CC(=O)[C@]34[C@]2(C(=O)C1)CCC[N@H+](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/p+1/fC17H26NO2/h18H/q+1
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/p+1/t12-,13+,16+,17-/m1/s1
AuxInfo	1/1/N:17,5,6,7,8,10,11,9,4,3,12,14,13,1,2,15,16,18,19,20/F:m/rA:46cCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s18;/rC:;2.2226,-1.3578,0;-.309,-.9511,0;2.3271,-2.3523,0;1.9288,2.8263,0;3.1037,-.7895,0;1.6198,3.7774,0;2.2453,-1.3024,0;.6045,-2.5334,0;2.2378,1.8753,0;3.2379,.2014,0;.6197,4.0056,0;.5,-1.5388,0;1.5181,-2.9401,0;1.3108,4.7284,0;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;2.4044,2.9808,0;1.4533,2.6718,0;3.6017,-.7447,0;3.2582,-1.2651,0;1.1443,3.6229,0;2.0953,3.9319,0;2.5908,-1.6638,0;1.9698,-1.7197,0;.4836,-3.0185,0;.1057,-2.4985,0;2.7134,2.0298,0;1.7623,1.7208,0;3.5134,.6187,0;3.706,.0257,0;1.049,3.7492,0;.4652,3.5301,0;.5,-1.0388,0;1.8777,-3.2874,0;1.3734,-4.0487,0;.6793,-4.1837,0;.5444,-3.4895,0;2.9761,1.1807,0;
Duplicates	ChEBI6593_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6593_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6593_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6593_p7.sdf