CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2547_p7 (659)

Formula C₁₄H₂₂N₂O

MW 234.34

InChIKey QJVOZXGJOGJKPT-RQYBXZHDNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 39

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.6

logP 2.0226

PSA 38.12

MR 77.7751

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 435.62823

PM7_Total_Energy_ev -2664.07643

PM7_Electronic_Energy_ev -20226.13516

PM7_Dipole_Debye 11.61408

PM7_Point_Group C1

PM7_HOMO_Energy_ev -16.405

PM7_LUMO_Energy_ev -7.764

PM7_COSMO_Area_square_ang 258.84

PM7_COSMO_Volue_cubic_ang 308

PM7_Electron_Affinity_ev 7.764

PM7_Ionization_Energy_ev 16.405

PM7_Energy_Gap_ev 8.641

PM7_Global_Hardness_ev 4.3205

PM7_Global_Softness_ev 0.23145469274389538

PM7_Chemical_Potential_ev -12.0845

PM7_Electronigativity_ev 12.0845

PM7_Back_Donation_Energy_ev -1.080125

PM7_Electrophilicity_ev 16.90025925818771

OPENEYE_Name (1~{R},2~{R},7~{R},9~{R},12~{R})-12-allyl-7,11-diazoniatricyclo[7.3.1.0^{2,7}]tridec-5-en-4-one

SMILES C1=C[NH+]2CC3CC(C2CC1=O)C([NH2+]C3)CC=C

Canonical_SMILES C=CC[C@H]1[NH2+]C[C@H]2C[C@H]1[C@H]1CC(=O)C=C[NH+]1C2

InChI 1/C14H20N2O/c1-2-3-13-12-6-10(8-15-13)9-16-5-4-11(17)7-14(12)16/h2,4-5,10,12-15H,1,3,6-9H2/p+2/fC14H22N2O/h15-16H/q+2

InChI_3D 1S/C14H20N2O/c1-2-3-13-12-6-10(8-15-13)9-16-5-4-11(17)7-14(12)16/h2,4-5,10,12-15H,1,3,6-9H2/p+2/t10-,12-,13-,14-/m1/s1

AuxInfo 1/1/N:4,5,14,1,2,7,6,8,9,10,3,11,13,12,15,16,17/F:m/rA:39cCCCCCCCCCCCCCCN+N+OHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s3;;;;s7s8s9;s7;s6s11;s11;s5s13;s8s13;s2s9s12;d3;s1;s2;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s14;s15;s15;s16;/rC:;.514,.889,0;.5157,-.889,0;6.8174,-1.944,0;6.6502,-.9581,0;1.5455,-.8888,0;3.5672,.8861,0;4.0723,1.7632,0;2.0411,1.7728,0;3.0619,1.7728,0;3.0724,.0093,0;2.0517,.0022,0;4.0723,-.0006,0;5.7128,-.6099,0;4.5856,.8785,0;1.536,.8911,0;.0167,-1.7556,0;-.5,-.0004,0;.2637,1.3218,0;6.4323,-2.2629,0;7.2861,-2.1181,0;7.0353,-.6392,0;2.0161,-1.0576,0;1.4599,-1.3814,0;3.9504,1.2073,0;3.9517,.5665,0;3.9882,2.2561,0;4.5424,1.9334,0;1.5709,1.9428,0;2.1274,2.2653,0;3.0643,2.2728,0;3.0717,-.4907,0;1.5517,-.0001,0;3.9814,-.4923,0;5.5387,-1.0786,0;5.8869,-.1412,0;4.9687,1.1998,0;4.9678,.5561,0;2.036,.8925,0;

Duplicates ChEBI2547_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2547_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2547_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2547_p7.sdf

Formula	C₁₄H₂₂N₂O
MW	234.34
InChIKey	QJVOZXGJOGJKPT-RQYBXZHDNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	39
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.6
logP	2.0226
PSA	38.12
MR	77.7751
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	435.62823
PM7_Total_Energy_ev	-2664.07643
PM7_Electronic_Energy_ev	-20226.13516
PM7_Dipole_Debye	11.61408
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-16.405
PM7_LUMO_Energy_ev	-7.764
PM7_COSMO_Area_square_ang	258.84
PM7_COSMO_Volue_cubic_ang	308
PM7_Electron_Affinity_ev	7.764
PM7_Ionization_Energy_ev	16.405
PM7_Energy_Gap_ev	8.641
PM7_Global_Hardness_ev	4.3205
PM7_Global_Softness_ev	0.23145469274389538
PM7_Chemical_Potential_ev	-12.0845
PM7_Electronigativity_ev	12.0845
PM7_Back_Donation_Energy_ev	-1.080125
PM7_Electrophilicity_ev	16.90025925818771
OPENEYE_Name	(1~{R},2~{R},7~{R},9~{R},12~{R})-12-allyl-7,11-diazoniatricyclo[7.3.1.0^{2,7}]tridec-5-en-4-one
SMILES	C1=C[NH+]2CC3CC(C2CC1=O)C([NH2+]C3)CC=C
Canonical_SMILES	C=CC[C@H]1[NH2+]C[C@H]2C[C@H]1[C@H]1CC(=O)C=C[NH+]1C2
InChI	1/C14H20N2O/c1-2-3-13-12-6-10(8-15-13)9-16-5-4-11(17)7-14(12)16/h2,4-5,10,12-15H,1,3,6-9H2/p+2/fC14H22N2O/h15-16H/q+2
InChI_3D	1S/C14H20N2O/c1-2-3-13-12-6-10(8-15-13)9-16-5-4-11(17)7-14(12)16/h2,4-5,10,12-15H,1,3,6-9H2/p+2/t10-,12-,13-,14-/m1/s1
AuxInfo	1/1/N:4,5,14,1,2,7,6,8,9,10,3,11,13,12,15,16,17/F:m/rA:39cCCCCCCCCCCCCCCN+N+OHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s3;;;;s7s8s9;s7;s6s11;s11;s5s13;s8s13;s2s9s12;d3;s1;s2;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s14;s15;s15;s16;/rC:;.514,.889,0;.5157,-.889,0;6.8174,-1.944,0;6.6502,-.9581,0;1.5455,-.8888,0;3.5672,.8861,0;4.0723,1.7632,0;2.0411,1.7728,0;3.0619,1.7728,0;3.0724,.0093,0;2.0517,.0022,0;4.0723,-.0006,0;5.7128,-.6099,0;4.5856,.8785,0;1.536,.8911,0;.0167,-1.7556,0;-.5,-.0004,0;.2637,1.3218,0;6.4323,-2.2629,0;7.2861,-2.1181,0;7.0353,-.6392,0;2.0161,-1.0576,0;1.4599,-1.3814,0;3.9504,1.2073,0;3.9517,.5665,0;3.9882,2.2561,0;4.5424,1.9334,0;1.5709,1.9428,0;2.1274,2.2653,0;3.0643,2.2728,0;3.0717,-.4907,0;1.5517,-.0001,0;3.9814,-.4923,0;5.5387,-1.0786,0;5.8869,-.1412,0;4.9687,1.1998,0;4.9678,.5561,0;2.036,.8925,0;
Duplicates	ChEBI2547_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2547_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2547_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2547_p7.sdf