CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4989_p7 (2098)

Formula C₁₆H₂₆NO₂

MW 264.39

InChIKey ZLMYGBDFISIGLH-LKVZSPPDNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.16

logP 2.3382

PSA 41.74

MR 79.4835

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.62194

PM7_Total_Energy_ev -3087.42219

PM7_Electronic_Energy_ev -26291.33387

PM7_Dipole_Debye 10.08948

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.689

PM7_LUMO_Energy_ev -3.542

PM7_COSMO_Area_square_ang 262.4

PM7_COSMO_Volue_cubic_ang 328.42

PM7_Electron_Affinity_ev 3.542

PM7_Ionization_Energy_ev 12.689

PM7_Energy_Gap_ev 9.147

PM7_Global_Hardness_ev 4.5735

PM7_Global_Softness_ev 0.21865092380015305

PM7_Chemical_Potential_ev -8.1155

PM7_Electronigativity_ev 8.1155

PM7_Back_Donation_Energy_ev -1.143375

PM7_Electrophilicity_ev 7.200321444189352

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

SMILES C1(=O)CC2CC(CC3(C24C1CCC[NH+]3CCC4)O)C

Canonical_SMILES C[C@@H]1C[C@H]2CC(=O)[C@@H]3[C@]42[C@](C1)(O)[N@H+](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/p+1/fC16H26NO2/h17H/q+1

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/p+1/t11-,12+,13-,15+,16+/m1/s1

AuxInfo 1/1/N:16,3,4,5,6,9,10,7,2,8,13,12,11,1,14,15,17,18,19/F:m/rA:45cCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s17;/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;1.309,-.9511,0;-.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;.9045,-1.2449,0;1.5732,.8682,0;

Duplicates ChEBI4989_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4989_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4989_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4989_p7.sdf

Formula	C₁₆H₂₆NO₂
MW	264.39
InChIKey	ZLMYGBDFISIGLH-LKVZSPPDNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.16
logP	2.3382
PSA	41.74
MR	79.4835
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.62194
PM7_Total_Energy_ev	-3087.42219
PM7_Electronic_Energy_ev	-26291.33387
PM7_Dipole_Debye	10.08948
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.689
PM7_LUMO_Energy_ev	-3.542
PM7_COSMO_Area_square_ang	262.4
PM7_COSMO_Volue_cubic_ang	328.42
PM7_Electron_Affinity_ev	3.542
PM7_Ionization_Energy_ev	12.689
PM7_Energy_Gap_ev	9.147
PM7_Global_Hardness_ev	4.5735
PM7_Global_Softness_ev	0.21865092380015305
PM7_Chemical_Potential_ev	-8.1155
PM7_Electronigativity_ev	8.1155
PM7_Back_Donation_Energy_ev	-1.143375
PM7_Electrophilicity_ev	7.200321444189352
OPENEYE_Name	(1~{S},2~{S},4~{R},6~{S},9~{S},13~{R})-2-hydroxy-4-methyl-13-azoniatetracyclo[7.7.0.0^{1,6}.0^{2,13}]hexadecan-8-one
SMILES	C1(=O)CC2CC(CC3(C24C1CCC[NH+]3CCC4)O)C
Canonical_SMILES	C[C@@H]1C[C@H]2CC(=O)[C@@H]3[C@]42[C@](C1)(O)[N@H+](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/p+1/fC16H26NO2/h17H/q+1
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/p+1/t11-,12+,13-,15+,16+/m1/s1
AuxInfo	1/1/N:16,3,4,5,6,9,10,7,2,8,13,12,11,1,14,15,17,18,19/F:m/rA:45cCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s17;/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;1.309,-.9511,0;-.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;.9045,-1.2449,0;1.5732,.8682,0;
Duplicates	ChEBI4989_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4989_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4989_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4989_p7.sdf