CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6589_p0 (2916)

Formula C₁₆H₂₆N₂O₂

MW 278.39

InChIKey IPJWEZOVCXECOG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.79

logP 1.5969

PSA 43.78

MR 85.5538

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.16767

PM7_Total_Energy_ev -3280.48811

PM7_Electronic_Energy_ev -27226.91061

PM7_Dipole_Debye 3.3967

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.483

PM7_LUMO_Energy_ev 1.501

PM7_COSMO_Area_square_ang 288.95

PM7_COSMO_Volue_cubic_ang 345.81

PM7_Electron_Affinity_ev -1.501

PM7_Ionization_Energy_ev 8.483

PM7_Energy_Gap_ev 9.984

PM7_Global_Hardness_ev 4.992

PM7_Global_Softness_ev 0.20032051282051283

PM7_Chemical_Potential_ev -3.491

PM7_Electronigativity_ev 3.491

PM7_Back_Donation_Energy_ev -1.248

PM7_Electrophilicity_ev 1.2206611578525641

OPENEYE_Name (1~{S},7~{S},9~{R},11~{R},13~{R},14~{R},17~{R})-14-hydroxy-11-methyl-2,17-diazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadecan-3-one

SMILES C1(=O)CCCC2N1C3CCC(C4N3C(C2)CC(C4)C)O

Canonical_SMILES C[C@@H]1C[C@@H]2C[C@@H]3CCCC(=O)N3[C@@H]3N2[C@H](C1)[C@H](O)CC3

InChI 1/C16H26N2O2/c1-10-7-12-9-11-3-2-4-16(20)18(11)15-6-5-14(19)13(8-10)17(12)15/h10-15,19H,2-9H2,1H3

InChI_3D 1S/C16H26N2O2/c1-10-7-12-9-11-3-2-4-16(20)18(11)15-6-5-14(19)13(8-10)17(12)15/h10-15,19H,2-9H2,1H3/t10-,11+,12-,13-,14-,15+/m1/s1

AuxInfo 1/0/N:16,3,4,2,5,6,7,8,9,10,11,12,13,14,15,1,18,17,20,19/rA:46cCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;;s5;;;;s7s8;s4s9;s7s9;s8;s5s13;s6;s10;s1s11s15;s12s13s15;d1;s14;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s20;/rC:.8727,1.5179,0;.0014,1.0126,0;;.8749,-.5054,0;3.473,3.0368,0;2.604,2.5267,0;4.3788,-.4915,0;5.2458,1.0402,0;2.6248,-.4979,0;5.2552,.0208,0;1.7493,.005,0;3.4985,.0102,0;4.3547,1.5371,0;4.3484,2.5419,0;2.6179,1.524,0;5.8647,-1.6196,0;1.7483,1.0172,0;3.4933,1.0293,0;.8697,2.5179,0;4.9336,4.1912,0;-.491,.9259,0;-.17,1.4823,0;-.1713,-.4697,0;-.4923,.0873,0;1.1975,-.8874,0;.5541,-.8889,0;3.1486,3.4173,0;3.7912,3.4225,0;2.1126,2.4342,0;2.4286,2.9949,0;4.7023,-.8728,0;4.0595,-.8763,0;5.4107,1.5122,0;5.7391,.9589,0;2.9473,-.88,0;2.3044,-.8817,0;5.7469,.1115,0;1.3156,.2538,0;3.0645,.2584,0;4.3607,1.0371,0;4.8414,2.4586,0;3.048,1.779,0;6.3334,-1.4455,0;5.396,-1.7938,0;6.0388,-2.0883,0;5.4252,4.282,0;

Duplicates ChEBI6589_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6589_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6589_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6589_p0.sdf

Formula	C₁₆H₂₆N₂O₂
MW	278.39
InChIKey	IPJWEZOVCXECOG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.79
logP	1.5969
PSA	43.78
MR	85.5538
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.16767
PM7_Total_Energy_ev	-3280.48811
PM7_Electronic_Energy_ev	-27226.91061
PM7_Dipole_Debye	3.3967
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.483
PM7_LUMO_Energy_ev	1.501
PM7_COSMO_Area_square_ang	288.95
PM7_COSMO_Volue_cubic_ang	345.81
PM7_Electron_Affinity_ev	-1.501
PM7_Ionization_Energy_ev	8.483
PM7_Energy_Gap_ev	9.984
PM7_Global_Hardness_ev	4.992
PM7_Global_Softness_ev	0.20032051282051283
PM7_Chemical_Potential_ev	-3.491
PM7_Electronigativity_ev	3.491
PM7_Back_Donation_Energy_ev	-1.248
PM7_Electrophilicity_ev	1.2206611578525641
OPENEYE_Name	(1~{S},7~{S},9~{R},11~{R},13~{R},14~{R},17~{R})-14-hydroxy-11-methyl-2,17-diazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadecan-3-one
SMILES	C1(=O)CCCC2N1C3CCC(C4N3C(C2)CC(C4)C)O
Canonical_SMILES	C[C@@H]1C[C@@H]2C[C@@H]3CCCC(=O)N3[C@@H]3N2[C@H](C1)[C@H](O)CC3
InChI	1/C16H26N2O2/c1-10-7-12-9-11-3-2-4-16(20)18(11)15-6-5-14(19)13(8-10)17(12)15/h10-15,19H,2-9H2,1H3
InChI_3D	1S/C16H26N2O2/c1-10-7-12-9-11-3-2-4-16(20)18(11)15-6-5-14(19)13(8-10)17(12)15/h10-15,19H,2-9H2,1H3/t10-,11+,12-,13-,14-,15+/m1/s1
AuxInfo	1/0/N:16,3,4,2,5,6,7,8,9,10,11,12,13,14,15,1,18,17,20,19/rA:46cCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;;s5;;;;s7s8;s4s9;s7s9;s8;s5s13;s6;s10;s1s11s15;s12s13s15;d1;s14;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s20;/rC:.8727,1.5179,0;.0014,1.0126,0;;.8749,-.5054,0;3.473,3.0368,0;2.604,2.5267,0;4.3788,-.4915,0;5.2458,1.0402,0;2.6248,-.4979,0;5.2552,.0208,0;1.7493,.005,0;3.4985,.0102,0;4.3547,1.5371,0;4.3484,2.5419,0;2.6179,1.524,0;5.8647,-1.6196,0;1.7483,1.0172,0;3.4933,1.0293,0;.8697,2.5179,0;4.9336,4.1912,0;-.491,.9259,0;-.17,1.4823,0;-.1713,-.4697,0;-.4923,.0873,0;1.1975,-.8874,0;.5541,-.8889,0;3.1486,3.4173,0;3.7912,3.4225,0;2.1126,2.4342,0;2.4286,2.9949,0;4.7023,-.8728,0;4.0595,-.8763,0;5.4107,1.5122,0;5.7391,.9589,0;2.9473,-.88,0;2.3044,-.8817,0;5.7469,.1115,0;1.3156,.2538,0;3.0645,.2584,0;4.3607,1.0371,0;4.8414,2.4586,0;3.048,1.779,0;6.3334,-1.4455,0;5.396,-1.7938,0;6.0388,-2.0883,0;5.4252,4.282,0;
Duplicates	ChEBI6589_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6589_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6589_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6589_p0.sdf