CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7021_p7 (3198)

Formula C₁₅H₂₄N₂O

MW 248.37

InChIKey HQSKZPOVBDNEGN-UJYMSPOINA-P

Entry_Date 2023-11-01

Net_Charge 2

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 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.09

logP 1.9519

PSA 25.95

MR 81.0364

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 407.66632

PM7_Total_Energy_ev -2815.04997

PM7_Electronic_Energy_ev -22165.15988

PM7_Dipole_Debye 5.46713

PM7_Point_Group C1

PM7_HOMO_Energy_ev -16.631

PM7_LUMO_Energy_ev -7.644

PM7_COSMO_Area_square_ang 269.35

PM7_COSMO_Volue_cubic_ang 318.15

PM7_Electron_Affinity_ev 7.644

PM7_Ionization_Energy_ev 16.631

PM7_Energy_Gap_ev 8.987

PM7_Global_Hardness_ev 4.4935

PM7_Global_Softness_ev 0.22254367419606097

PM7_Chemical_Potential_ev -12.1375

PM7_Electronigativity_ev 12.1375

PM7_Back_Donation_Energy_ev -1.123375

PM7_Electrophilicity_ev 16.392445337710026

OPENEYE_Name (1~{R},2~{R},7~{R},9~{S},10~{S},15~{S})-7,15-diazoniatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadec-5-en-4-one

SMILES C1=C[NH+]2CC3CC(C2CC1=O)C[NH+]4C3CCCC4

Canonical_SMILES O=C1C=C[NH+]2[C@H](C1)[C@@H]1C[C@@H](C2)[C@H]2[N@H+](C1)CCCC2

InChI 1/C15H22N2O/c18-13-4-6-17-9-11-7-12(15(17)8-13)10-16-5-2-1-3-14(11)16/h4,6,11-12,14-15H,1-3,5,7-10H2/p+2/fC15H24N2O/h16-17H/q+2

InChI_3D 1S/C15H22N2O/c18-13-4-6-17-9-11-7-12(15(17)8-13)10-16-5-2-1-3-14(11)16/h4,6,11-12,14-15H,1-3,5,7-10H2/p+2/t11-,12+,14-,15+/m0/s1

AuxInfo 1/1/N:5,6,7,1,9,2,8,4,10,11,12,13,3,15,14,17,16,18/F:m/rA:42cCCCCCCCCCCCCCCCN+N+OHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s3;;s5;s5;;s6;;;s8s10;s8s11;s4s13;s7s12;s2s10s14;s9s11s15;d3;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;/rC:;.5179,.8914,0;.5159,-.8934,0;1.5496,-.8954,0;5.6156,2.655,0;6.1356,1.7696,0;4.5867,2.6493,0;3.5826,.8787,0;5.6268,.8787,0;2.0494,1.7695,0;4.0852,-.0094,0;3.0749,1.7695,0;3.0853,.0033,0;2.0598,-.0019,0;4.0856,1.7563,0;1.5438,.8915,0;4.6057,.871,0;.0151,-1.759,0;-.5,.0007,0;.2685,1.3247,0;2.0199,-1.0652,0;1.4629,-1.3878,0;5.5257,3.1469,0;6.0843,2.8292,0;6.5165,2.0935,0;6.5204,1.4504,0;4.1152,2.8156,0;4.6697,3.1424,0;3.9661,1.1996,0;3.9665,.5584,0;6.0976,.7103,0;5.5432,.3857,0;1.5794,1.9402,0;2.136,2.2619,0;4.5531,-.1856,0;3.9925,-.5007,0;3.0782,2.2695,0;3.0834,-.4967,0;1.5598,-.0031,0;4.5856,1.7613,0;2.0438,.8918,0;4.8524,1.3059,0;

Duplicates ChEBI7021_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7021_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7021_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7021_p7.sdf

Formula	C₁₅H₂₄N₂O
MW	248.37
InChIKey	HQSKZPOVBDNEGN-UJYMSPOINA-P
Entry_Date	2023-11-01
Net_Charge	2
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	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.09
logP	1.9519
PSA	25.95
MR	81.0364
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	407.66632
PM7_Total_Energy_ev	-2815.04997
PM7_Electronic_Energy_ev	-22165.15988
PM7_Dipole_Debye	5.46713
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-16.631
PM7_LUMO_Energy_ev	-7.644
PM7_COSMO_Area_square_ang	269.35
PM7_COSMO_Volue_cubic_ang	318.15
PM7_Electron_Affinity_ev	7.644
PM7_Ionization_Energy_ev	16.631
PM7_Energy_Gap_ev	8.987
PM7_Global_Hardness_ev	4.4935
PM7_Global_Softness_ev	0.22254367419606097
PM7_Chemical_Potential_ev	-12.1375
PM7_Electronigativity_ev	12.1375
PM7_Back_Donation_Energy_ev	-1.123375
PM7_Electrophilicity_ev	16.392445337710026
OPENEYE_Name	(1~{R},2~{R},7~{R},9~{S},10~{S},15~{S})-7,15-diazoniatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadec-5-en-4-one
SMILES	C1=C[NH+]2CC3CC(C2CC1=O)C[NH+]4C3CCCC4
Canonical_SMILES	O=C1C=C[NH+]2[C@H](C1)[C@@H]1C[C@@H](C2)[C@H]2[N@H+](C1)CCCC2
InChI	1/C15H22N2O/c18-13-4-6-17-9-11-7-12(15(17)8-13)10-16-5-2-1-3-14(11)16/h4,6,11-12,14-15H,1-3,5,7-10H2/p+2/fC15H24N2O/h16-17H/q+2
InChI_3D	1S/C15H22N2O/c18-13-4-6-17-9-11-7-12(15(17)8-13)10-16-5-2-1-3-14(11)16/h4,6,11-12,14-15H,1-3,5,7-10H2/p+2/t11-,12+,14-,15+/m0/s1
AuxInfo	1/1/N:5,6,7,1,9,2,8,4,10,11,12,13,3,15,14,17,16,18/F:m/rA:42cCCCCCCCCCCCCCCCN+N+OHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s3;;s5;s5;;s6;;;s8s10;s8s11;s4s13;s7s12;s2s10s14;s9s11s15;d3;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;/rC:;.5179,.8914,0;.5159,-.8934,0;1.5496,-.8954,0;5.6156,2.655,0;6.1356,1.7696,0;4.5867,2.6493,0;3.5826,.8787,0;5.6268,.8787,0;2.0494,1.7695,0;4.0852,-.0094,0;3.0749,1.7695,0;3.0853,.0033,0;2.0598,-.0019,0;4.0856,1.7563,0;1.5438,.8915,0;4.6057,.871,0;.0151,-1.759,0;-.5,.0007,0;.2685,1.3247,0;2.0199,-1.0652,0;1.4629,-1.3878,0;5.5257,3.1469,0;6.0843,2.8292,0;6.5165,2.0935,0;6.5204,1.4504,0;4.1152,2.8156,0;4.6697,3.1424,0;3.9661,1.1996,0;3.9665,.5584,0;6.0976,.7103,0;5.5432,.3857,0;1.5794,1.9402,0;2.136,2.2619,0;4.5531,-.1856,0;3.9925,-.5007,0;3.0782,2.2695,0;3.0834,-.4967,0;1.5598,-.0031,0;4.5856,1.7613,0;2.0438,.8918,0;4.8524,1.3059,0;
Duplicates	ChEBI7021_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7021_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7021_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7021_p7.sdf