CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3430_p7 (1252)

Formula C₁₆H₂₅N₂O₂

MW 277.39

InChIKey YRHGJVCKHYJQQO-UOIJBAFQNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.94

logP 1.7312

PSA 44.98

MR 86.0425

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.26907

PM7_Total_Energy_ev -3260.40919

PM7_Electronic_Energy_ev -26863.88956

PM7_Dipole_Debye 4.24236

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.097

PM7_LUMO_Energy_ev -3.294

PM7_COSMO_Area_square_ang 287.72

PM7_COSMO_Volue_cubic_ang 342.77

PM7_Electron_Affinity_ev 3.294

PM7_Ionization_Energy_ev 13.097

PM7_Energy_Gap_ev 9.803

PM7_Global_Hardness_ev 4.9015

PM7_Global_Softness_ev 0.20401917780271345

PM7_Chemical_Potential_ev -8.1955

PM7_Electronigativity_ev 8.1955

PM7_Back_Donation_Energy_ev -1.225375

PM7_Electrophilicity_ev 6.8515985157604815

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

SMILES C1=C(CC2CC3CCCC(=O)N3C4[NH+]2C1C(CC4)O)C

Canonical_SMILES CC1=C[C@H]2[N@H+]3[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/p+1/fC16H25N2O2/h17H/q+1

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/p+1/t11-,12+,13+,14+,15-/m0/s1

AuxInfo 1/1/N:16,6,7,5,8,9,4,1,10,2,13,12,11,14,15,3,18,17,20,19/F:m/rA:45cCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHH/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;s18;/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;3.9198,1.7838,0;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;3.9281,.7824,0;

Duplicates ChEBI3430_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3430_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3430_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3430_p7.sdf

Formula	C₁₆H₂₅N₂O₂
MW	277.39
InChIKey	YRHGJVCKHYJQQO-UOIJBAFQNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.94
logP	1.7312
PSA	44.98
MR	86.0425
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.26907
PM7_Total_Energy_ev	-3260.40919
PM7_Electronic_Energy_ev	-26863.88956
PM7_Dipole_Debye	4.24236
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.097
PM7_LUMO_Energy_ev	-3.294
PM7_COSMO_Area_square_ang	287.72
PM7_COSMO_Volue_cubic_ang	342.77
PM7_Electron_Affinity_ev	3.294
PM7_Ionization_Energy_ev	13.097
PM7_Energy_Gap_ev	9.803
PM7_Global_Hardness_ev	4.9015
PM7_Global_Softness_ev	0.20401917780271345
PM7_Chemical_Potential_ev	-8.1955
PM7_Electronigativity_ev	8.1955
PM7_Back_Donation_Energy_ev	-1.225375
PM7_Electrophilicity_ev	6.8515985157604815
OPENEYE_Name	(1~{R},7~{S},9~{R},13~{R},14~{R},17~{R})-14-hydroxy-11-methyl-2-aza-17-azoniatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadec-11-en-3-one
SMILES	C1=C(CC2CC3CCCC(=O)N3C4[NH+]2C1C(CC4)O)C
Canonical_SMILES	CC1=C[C@H]2[N@H+]3[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/p+1/fC16H25N2O2/h17H/q+1
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/p+1/t11-,12+,13+,14+,15-/m0/s1
AuxInfo	1/1/N:16,6,7,5,8,9,4,1,10,2,13,12,11,14,15,3,18,17,20,19/F:m/rA:45cCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHH/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;s18;/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;3.9198,1.7838,0;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;3.9281,.7824,0;
Duplicates	ChEBI3430_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3430_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3430_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3430_p7.sdf