CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2767_p7 (819)

Formula C₁₅H₂₅N₂O

MW 249.38

InChIKey YQMWQSMYVPLYDI-BLKUDYIUNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 18

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.69

logP 1.9617

PSA 24.75

MR 80.5477

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 153.06947

PM7_Total_Energy_ev -2839.41936

PM7_Electronic_Energy_ev -22734.83841

PM7_Dipole_Debye 10.4668

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.129

PM7_LUMO_Energy_ev -3.957

PM7_COSMO_Area_square_ang 269.89

PM7_COSMO_Volue_cubic_ang 318.69

PM7_Electron_Affinity_ev 3.957

PM7_Ionization_Energy_ev 12.129

PM7_Energy_Gap_ev 8.172

PM7_Global_Hardness_ev 4.086

PM7_Global_Softness_ev 0.24473813020068527

PM7_Chemical_Potential_ev -8.043

PM7_Electronigativity_ev 8.043

PM7_Back_Donation_Energy_ev -1.0215

PM7_Electrophilicity_ev 7.916036343612335

OPENEYE_Name (1~{R},2~{R},9~{R},10~{S},15~{R})-7-aza-15-azoniatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadecan-8-one

SMILES C1(=O)C2CC(C[NH+]3C2CCCC3)C4N1CCCC4

Canonical_SMILES O=C1N2CCCC[C@@H]2[C@@H]2C[C@@H]1[C@@H]1CCCC[N@@H+]1C2

InChI 1/C15H24N2O/c18-15-12-9-11(13-5-2-4-8-17(13)15)10-16-7-3-1-6-14(12)16/h11-14H,1-10H2/p+1/fC15H25N2O/h16H/q+1

InChI_3D 1S/C15H24N2O/c18-15-12-9-11(13-5-2-4-8-17(13)15)10-16-7-3-1-6-14(12)16/h11-14H,1-10H2/p+1/t11-,12-,13-,14+/m1/s1

AuxInfo 1/1/N:3,2,5,4,7,6,10,9,8,11,13,12,15,14,1,17,16,18/F:m/rA:43cCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s3;s2;;s4;s5;;s1s8;s8s11;s6s12;s7s13;s1s9s15;s10s11s14;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;s17;/rC:2.0494,1.7695,0;.5159,-.8934,0;5.6156,2.655,0;;6.1356,1.7696,0;4.5867,2.6493,0;1.5496,-.8954,0;3.5826,.8787,0;.5179,.8914,0;5.6268,.8787,0;4.0852,-.0094,0;3.0749,1.7695,0;3.0853,.0033,0;4.0856,1.7563,0;2.0598,-.0019,0;1.5438,.8915,0;4.6057,.871,0;1.5489,2.6352,0;.6021,-1.3859,0;.046,-1.0641,0;5.5257,3.1469,0;6.0843,2.8292,0;-.3833,-.3211,0;-.3824,.3221,0;6.5165,2.0935,0;6.5204,1.4504,0;4.1152,2.8156,0;4.6697,3.1424,0;2.0199,-1.0652,0;1.4629,-1.3878,0;3.9661,1.1996,0;3.9665,.5584,0;.0484,1.0632,0;.6051,1.3837,0;6.0976,.7103,0;5.5432,.3857,0;4.5531,-.1856,0;3.9925,-.5007,0;3.0782,2.2695,0;3.0834,-.4967,0;4.5856,1.7613,0;1.5598,-.0031,0;4.8524,1.3059,0;

Duplicates ChEBI2767_p7;ChEBI81549_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2767_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2767_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2767_p7.sdf

Formula	C₁₅H₂₅N₂O
MW	249.38
InChIKey	YQMWQSMYVPLYDI-BLKUDYIUNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	18
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.69
logP	1.9617
PSA	24.75
MR	80.5477
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	153.06947
PM7_Total_Energy_ev	-2839.41936
PM7_Electronic_Energy_ev	-22734.83841
PM7_Dipole_Debye	10.4668
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.129
PM7_LUMO_Energy_ev	-3.957
PM7_COSMO_Area_square_ang	269.89
PM7_COSMO_Volue_cubic_ang	318.69
PM7_Electron_Affinity_ev	3.957
PM7_Ionization_Energy_ev	12.129
PM7_Energy_Gap_ev	8.172
PM7_Global_Hardness_ev	4.086
PM7_Global_Softness_ev	0.24473813020068527
PM7_Chemical_Potential_ev	-8.043
PM7_Electronigativity_ev	8.043
PM7_Back_Donation_Energy_ev	-1.0215
PM7_Electrophilicity_ev	7.916036343612335
OPENEYE_Name	(1~{R},2~{R},9~{R},10~{S},15~{R})-7-aza-15-azoniatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadecan-8-one
SMILES	C1(=O)C2CC(C[NH+]3C2CCCC3)C4N1CCCC4
Canonical_SMILES	O=C1N2CCCC[C@@H]2[C@@H]2C[C@@H]1[C@@H]1CCCC[N@@H+]1C2
InChI	1/C15H24N2O/c18-15-12-9-11(13-5-2-4-8-17(13)15)10-16-7-3-1-6-14(12)16/h11-14H,1-10H2/p+1/fC15H25N2O/h16H/q+1
InChI_3D	1S/C15H24N2O/c18-15-12-9-11(13-5-2-4-8-17(13)15)10-16-7-3-1-6-14(12)16/h11-14H,1-10H2/p+1/t11-,12-,13-,14+/m1/s1
AuxInfo	1/1/N:3,2,5,4,7,6,10,9,8,11,13,12,15,14,1,17,16,18/F:m/rA:43cCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s3;s2;;s4;s5;;s1s8;s8s11;s6s12;s7s13;s1s9s15;s10s11s14;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;s17;/rC:2.0494,1.7695,0;.5159,-.8934,0;5.6156,2.655,0;;6.1356,1.7696,0;4.5867,2.6493,0;1.5496,-.8954,0;3.5826,.8787,0;.5179,.8914,0;5.6268,.8787,0;4.0852,-.0094,0;3.0749,1.7695,0;3.0853,.0033,0;4.0856,1.7563,0;2.0598,-.0019,0;1.5438,.8915,0;4.6057,.871,0;1.5489,2.6352,0;.6021,-1.3859,0;.046,-1.0641,0;5.5257,3.1469,0;6.0843,2.8292,0;-.3833,-.3211,0;-.3824,.3221,0;6.5165,2.0935,0;6.5204,1.4504,0;4.1152,2.8156,0;4.6697,3.1424,0;2.0199,-1.0652,0;1.4629,-1.3878,0;3.9661,1.1996,0;3.9665,.5584,0;.0484,1.0632,0;.6051,1.3837,0;6.0976,.7103,0;5.5432,.3857,0;4.5531,-.1856,0;3.9925,-.5007,0;3.0782,2.2695,0;3.0834,-.4967,0;4.5856,1.7613,0;1.5598,-.0031,0;4.8524,1.3059,0;
Duplicates	ChEBI2767_p7;ChEBI81549_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2767_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2767_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2767_p7.sdf