CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3430_p0 (1251)

Formula C₁₆H₂₄N₂O₂

MW 276.38

InChIKey YRHGJVCKHYJQQO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 5

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 0.94

logP 1.517

PSA 43.78

MR 85.0798

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.13708

PM7_Total_Energy_ev -3252.88503

PM7_Electronic_Energy_ev -26349.88815

PM7_Dipole_Debye 3.91791

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.476

PM7_LUMO_Energy_ev 1.331

PM7_COSMO_Area_square_ang 286.91

PM7_COSMO_Volue_cubic_ang 339.52

PM7_Electron_Affinity_ev -1.331

PM7_Ionization_Energy_ev 8.476

PM7_Energy_Gap_ev 9.807

PM7_Global_Hardness_ev 4.9035

PM7_Global_Softness_ev 0.20393596410727033

PM7_Chemical_Potential_ev -3.5725

PM7_Electronigativity_ev 3.5725

PM7_Back_Donation_Energy_ev -1.225875

PM7_Electrophilicity_ev 1.30139250025492

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

SMILES C1=C(CC2CC3CCCC(=O)N3C4N2C1C(CC4)O)C

Canonical_SMILES CC1=C[C@H]2N3[C@H](C1)C[C@@H]1CCCC(=O)N1[C@H]3CC[C@H]2O

InChI 1/C16H24N2O2/c1-10-7-12-9-11-3-2-4-16(20)18(11)15-6-5-14(19)13(8-10)17(12)15/h8,11-15,19H,2-7,9H2,1H3

InChI_3D 1S/C16H24N2O2/c1-10-7-12-9-11-3-2-4-16(20)18(11)15-6-5-14(19)13(8-10)17(12)15/h8,11-15,19H,2-7,9H2,1H3/t11-,12+,13+,14+,15-/m0/s1

AuxInfo 1/0/N:16,6,7,5,8,9,4,1,10,2,13,12,11,14,15,3,18,17,20,19/rA:44cCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2;s3;s5;s6;;s8;;s1;s4s10;s7s10;s8s11;s9;s2;s3s13s15;s11s12s15;d3;s14;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s16;s16;s20;/rC:5.2458,1.0402,0;5.2552,.0208,0;.8727,1.5179,0;4.3788,-.4915,0;.0014,1.0126,0;;.8749,-.5054,0;3.473,3.0368,0;2.604,2.5267,0;2.6248,-.4979,0;4.3547,1.5371,0;3.4985,.0102,0;1.7493,.005,0;4.3484,2.5419,0;2.6179,1.524,0;6.7771,-.8431,0;1.7483,1.0172,0;3.4933,1.0293,0;.8697,2.5179,0;4.9336,4.1912,0;5.6758,1.2954,0;4.7023,-.8728,0;4.0595,-.8763,0;-.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;2.9473,-.88,0;2.3044,-.8817,0;4.3607,1.0371,0;3.0645,.2584,0;1.3156,.2538,0;4.8414,2.4586,0;3.048,1.779,0;7.0239,-.4083,0;6.5303,-1.2779,0;7.2119,-1.0899,0;5.4252,4.282,0;

Duplicates ChEBI3430_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3430_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3430_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3430_p0.sdf

Formula	C₁₆H₂₄N₂O₂
MW	276.38
InChIKey	YRHGJVCKHYJQQO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	5
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	0.94
logP	1.517
PSA	43.78
MR	85.0798
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.13708
PM7_Total_Energy_ev	-3252.88503
PM7_Electronic_Energy_ev	-26349.88815
PM7_Dipole_Debye	3.91791
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.476
PM7_LUMO_Energy_ev	1.331
PM7_COSMO_Area_square_ang	286.91
PM7_COSMO_Volue_cubic_ang	339.52
PM7_Electron_Affinity_ev	-1.331
PM7_Ionization_Energy_ev	8.476
PM7_Energy_Gap_ev	9.807
PM7_Global_Hardness_ev	4.9035
PM7_Global_Softness_ev	0.20393596410727033
PM7_Chemical_Potential_ev	-3.5725
PM7_Electronigativity_ev	3.5725
PM7_Back_Donation_Energy_ev	-1.225875
PM7_Electrophilicity_ev	1.30139250025492
OPENEYE_Name	(1~{S},7~{S},9~{R},13~{R},14~{R},17~{R})-14-hydroxy-11-methyl-2,17-diazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadec-11-en-3-one
SMILES	C1=C(CC2CC3CCCC(=O)N3C4N2C1C(CC4)O)C
Canonical_SMILES	CC1=C[C@H]2N3[C@H](C1)C[C@@H]1CCCC(=O)N1[C@H]3CC[C@H]2O
InChI	1/C16H24N2O2/c1-10-7-12-9-11-3-2-4-16(20)18(11)15-6-5-14(19)13(8-10)17(12)15/h8,11-15,19H,2-7,9H2,1H3
InChI_3D	1S/C16H24N2O2/c1-10-7-12-9-11-3-2-4-16(20)18(11)15-6-5-14(19)13(8-10)17(12)15/h8,11-15,19H,2-7,9H2,1H3/t11-,12+,13+,14+,15-/m0/s1
AuxInfo	1/0/N:16,6,7,5,8,9,4,1,10,2,13,12,11,14,15,3,18,17,20,19/rA:44cCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2;s3;s5;s6;;s8;;s1;s4s10;s7s10;s8s11;s9;s2;s3s13s15;s11s12s15;d3;s14;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s16;s16;s20;/rC:5.2458,1.0402,0;5.2552,.0208,0;.8727,1.5179,0;4.3788,-.4915,0;.0014,1.0126,0;;.8749,-.5054,0;3.473,3.0368,0;2.604,2.5267,0;2.6248,-.4979,0;4.3547,1.5371,0;3.4985,.0102,0;1.7493,.005,0;4.3484,2.5419,0;2.6179,1.524,0;6.7771,-.8431,0;1.7483,1.0172,0;3.4933,1.0293,0;.8697,2.5179,0;4.9336,4.1912,0;5.6758,1.2954,0;4.7023,-.8728,0;4.0595,-.8763,0;-.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;2.9473,-.88,0;2.3044,-.8817,0;4.3607,1.0371,0;3.0645,.2584,0;1.3156,.2538,0;4.8414,2.4586,0;3.048,1.779,0;7.0239,-.4083,0;6.5303,-1.2779,0;7.2119,-1.0899,0;5.4252,4.282,0;
Duplicates	ChEBI3430_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3430_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3430_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3430_p0.sdf