CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6700_p0 (2986)

Formula C₁₅H₂₄N₂O

MW 248.37

InChIKey ZSBXGIUJOOQZMP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 18

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.52

logP 1.7475

PSA 23.55

MR 79.585

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.48455

PM7_Total_Energy_ev -2835.15126

PM7_Electronic_Energy_ev -22843.42248

PM7_Dipole_Debye 5.03592

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.59

PM7_LUMO_Energy_ev 1.637

PM7_COSMO_Area_square_ang 260.53

PM7_COSMO_Volue_cubic_ang 314.06

PM7_Electron_Affinity_ev -1.637

PM7_Ionization_Energy_ev 8.59

PM7_Energy_Gap_ev 10.227

PM7_Global_Hardness_ev 5.1135

PM7_Global_Softness_ev 0.1955607705094358

PM7_Chemical_Potential_ev -3.4765

PM7_Electronigativity_ev 3.4765

PM7_Back_Donation_Energy_ev -1.278375

PM7_Electrophilicity_ev 1.1817788452136502

OPENEYE_Name (1~{R},2~{R},9~{S},13~{S},17~{S})-7,13-diazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadecan-6-one

SMILES C1(=O)CCCC2N1CC3CCCN4C3C2CCC4

Canonical_SMILES O=C1CCC[C@H]2N1C[C@@H]1CCCN3[C@@H]1[C@@H]2CCC3

InChI 1/C15H24N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11-13,15H,1-10H2

InChI_3D 1S/C15H24N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11-13,15H,1-10H2/t11-,12+,13+,15-/m0/s1

AuxInfo 1/0/N:3,4,5,6,7,8,2,9,10,11,12,13,14,1,15,17,16,18/rA:42cCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;;s4;s5;s3;s4;s5;;s6s11;s7;s8s13;s12s13;s1s11s14;s9s10s15;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;/rC:.8749,-.5054,0;;.0014,1.0126,0;5.2552,.0208,0;3.473,3.0368,0;4.3788,-.4915,0;2.604,2.5267,0;.8727,1.5179,0;5.2458,1.0402,0;4.3484,2.5419,0;2.6248,-.4979,0;3.4985,.0102,0;2.6179,1.524,0;1.7483,1.0172,0;3.4933,1.0293,0;1.7493,.005,0;4.3547,1.5371,0;.8772,-1.5054,0;-.1713,-.4697,0;-.4923,.0873,0;-.491,.9259,0;-.17,1.4823,0;5.7469,.1115,0;5.4293,-.4479,0;3.1486,3.4173,0;3.7912,3.4225,0;4.7023,-.8728,0;4.0595,-.8763,0;2.1126,2.4342,0;2.4286,2.9949,0;.5503,1.9001,0;1.1928,1.902,0;5.4107,1.5122,0;5.7391,.9589,0;4.5156,3.0131,0;4.8414,2.4586,0;2.9473,-.88,0;2.3044,-.8817,0;3.9302,.2625,0;3.048,1.779,0;1.3159,.7661,0;3.0621,.7762,0;

Duplicates ChEBI6700_p0;ChEBI81092_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6700_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6700_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6700_p0.sdf

Formula	C₁₅H₂₄N₂O
MW	248.37
InChIKey	ZSBXGIUJOOQZMP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	18
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.52
logP	1.7475
PSA	23.55
MR	79.585
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.48455
PM7_Total_Energy_ev	-2835.15126
PM7_Electronic_Energy_ev	-22843.42248
PM7_Dipole_Debye	5.03592
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.59
PM7_LUMO_Energy_ev	1.637
PM7_COSMO_Area_square_ang	260.53
PM7_COSMO_Volue_cubic_ang	314.06
PM7_Electron_Affinity_ev	-1.637
PM7_Ionization_Energy_ev	8.59
PM7_Energy_Gap_ev	10.227
PM7_Global_Hardness_ev	5.1135
PM7_Global_Softness_ev	0.1955607705094358
PM7_Chemical_Potential_ev	-3.4765
PM7_Electronigativity_ev	3.4765
PM7_Back_Donation_Energy_ev	-1.278375
PM7_Electrophilicity_ev	1.1817788452136502
OPENEYE_Name	(1~{R},2~{R},9~{S},13~{S},17~{S})-7,13-diazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadecan-6-one
SMILES	C1(=O)CCCC2N1CC3CCCN4C3C2CCC4
Canonical_SMILES	O=C1CCC[C@H]2N1C[C@@H]1CCCN3[C@@H]1[C@@H]2CCC3
InChI	1/C15H24N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11-13,15H,1-10H2
InChI_3D	1S/C15H24N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11-13,15H,1-10H2/t11-,12+,13+,15-/m0/s1
AuxInfo	1/0/N:3,4,5,6,7,8,2,9,10,11,12,13,14,1,15,17,16,18/rA:42cCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;;s4;s5;s3;s4;s5;;s6s11;s7;s8s13;s12s13;s1s11s14;s9s10s15;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;/rC:.8749,-.5054,0;;.0014,1.0126,0;5.2552,.0208,0;3.473,3.0368,0;4.3788,-.4915,0;2.604,2.5267,0;.8727,1.5179,0;5.2458,1.0402,0;4.3484,2.5419,0;2.6248,-.4979,0;3.4985,.0102,0;2.6179,1.524,0;1.7483,1.0172,0;3.4933,1.0293,0;1.7493,.005,0;4.3547,1.5371,0;.8772,-1.5054,0;-.1713,-.4697,0;-.4923,.0873,0;-.491,.9259,0;-.17,1.4823,0;5.7469,.1115,0;5.4293,-.4479,0;3.1486,3.4173,0;3.7912,3.4225,0;4.7023,-.8728,0;4.0595,-.8763,0;2.1126,2.4342,0;2.4286,2.9949,0;.5503,1.9001,0;1.1928,1.902,0;5.4107,1.5122,0;5.7391,.9589,0;4.5156,3.0131,0;4.8414,2.4586,0;2.9473,-.88,0;2.3044,-.8817,0;3.9302,.2625,0;3.048,1.779,0;1.3159,.7661,0;3.0621,.7762,0;
Duplicates	ChEBI6700_p0;ChEBI81092_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6700_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6700_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6700_p0.sdf