CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2706_p7 (779)

Formula C₁₀H₁₆NO

MW 166.24

InChIKey SGNXVBOIDPPRJJ-JTAQTCRSNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 28

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.12

logP 1.9592

PSA 33.68

MR 53.3614

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 111.72762

PM7_Total_Energy_ev -1919.35119

PM7_Electronic_Energy_ev -11893.33907

PM7_Dipole_Debye 6.36026

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.614

PM7_LUMO_Energy_ev -4.23

PM7_COSMO_Area_square_ang 199.9

PM7_COSMO_Volue_cubic_ang 216.43

PM7_Electron_Affinity_ev 4.23

PM7_Ionization_Energy_ev 13.614

PM7_Energy_Gap_ev 9.384

PM7_Global_Hardness_ev 4.692

PM7_Global_Softness_ev 0.21312872975277067

PM7_Chemical_Potential_ev -8.922

PM7_Electronigativity_ev 8.922

PM7_Back_Donation_Energy_ev -1.173

PM7_Electrophilicity_ev 8.482745524296675

OPENEYE_Name 1-[(1~{S},6~{S})-9-azoniabicyclo[4.2.1]non-2-en-2-yl]ethanone

SMILES C1=C(C2CCC([NH2+]2)CC1)C(=O)C

Canonical_SMILES CC(=O)C1=CCC[C@@H]2[NH2+][C@H]1CC2

InChI 1/C10H15NO/c1-7(12)9-4-2-3-8-5-6-10(9)11-8/h4,8,10-11H,2-3,5-6H2,1H3/p+1/fC10H16NO/h11H/q+1

InChI_3D 1S/C10H15NO/c1-7(12)9-4-2-3-8-5-6-10(9)11-8/h4,8,10-11H,2-3,5-6H2,1H3/p+1/t8-,10-/m0/s1

AuxInfo 1/1/N:10,4,5,1,7,6,3,9,2,8,11,12/F:m/rA:28cCCCCCCCCCCN+OHHHHHHHHHHHHHHHH/rB:d1;s2;s1;s4;;s6;s2s6;s5s7;s3;s8s9;d3;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;/rC:;-1.0651,-.6108,0;-.9204,-1.6003,0;0,1.2341,0;-1.0651,1.8574,0;-3.2148,.0057,0;-3.2085,1.2397,0;-2.0492,-.3801,0;-2.0366,1.6206,0;.0089,-1.9697,0;-1.3125,.6131,0;-1.705,-2.2203,0;.4326,-.2506,0;.1728,1.7033,0;.4922,1.1463,0;-1.3077,2.2946,0;-.7075,2.2069,0;-3.3214,-.4828,0;-3.7118,.0606,0;-3.7059,1.1891,0;-3.3117,1.7289,0;-2.185,-.8613,0;-2.1732,2.1016,0;.1936,-1.5051,0;.4735,-2.1544,0;-.1759,-2.4343,0;-.9387,.9452,0;-.9437,.2755,0;

Duplicates ChEBI2706_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2706_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2706_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2706_p7.sdf

Formula	C₁₀H₁₆NO
MW	166.24
InChIKey	SGNXVBOIDPPRJJ-JTAQTCRSNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	28
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.12
logP	1.9592
PSA	33.68
MR	53.3614
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	111.72762
PM7_Total_Energy_ev	-1919.35119
PM7_Electronic_Energy_ev	-11893.33907
PM7_Dipole_Debye	6.36026
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.614
PM7_LUMO_Energy_ev	-4.23
PM7_COSMO_Area_square_ang	199.9
PM7_COSMO_Volue_cubic_ang	216.43
PM7_Electron_Affinity_ev	4.23
PM7_Ionization_Energy_ev	13.614
PM7_Energy_Gap_ev	9.384
PM7_Global_Hardness_ev	4.692
PM7_Global_Softness_ev	0.21312872975277067
PM7_Chemical_Potential_ev	-8.922
PM7_Electronigativity_ev	8.922
PM7_Back_Donation_Energy_ev	-1.173
PM7_Electrophilicity_ev	8.482745524296675
OPENEYE_Name	1-[(1~{S},6~{S})-9-azoniabicyclo[4.2.1]non-2-en-2-yl]ethanone
SMILES	C1=C(C2CCC([NH2+]2)CC1)C(=O)C
Canonical_SMILES	CC(=O)C1=CCC[C@@H]2[NH2+][C@H]1CC2
InChI	1/C10H15NO/c1-7(12)9-4-2-3-8-5-6-10(9)11-8/h4,8,10-11H,2-3,5-6H2,1H3/p+1/fC10H16NO/h11H/q+1
InChI_3D	1S/C10H15NO/c1-7(12)9-4-2-3-8-5-6-10(9)11-8/h4,8,10-11H,2-3,5-6H2,1H3/p+1/t8-,10-/m0/s1
AuxInfo	1/1/N:10,4,5,1,7,6,3,9,2,8,11,12/F:m/rA:28cCCCCCCCCCCN+OHHHHHHHHHHHHHHHH/rB:d1;s2;s1;s4;;s6;s2s6;s5s7;s3;s8s9;d3;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;/rC:;-1.0651,-.6108,0;-.9204,-1.6003,0;0,1.2341,0;-1.0651,1.8574,0;-3.2148,.0057,0;-3.2085,1.2397,0;-2.0492,-.3801,0;-2.0366,1.6206,0;.0089,-1.9697,0;-1.3125,.6131,0;-1.705,-2.2203,0;.4326,-.2506,0;.1728,1.7033,0;.4922,1.1463,0;-1.3077,2.2946,0;-.7075,2.2069,0;-3.3214,-.4828,0;-3.7118,.0606,0;-3.7059,1.1891,0;-3.3117,1.7289,0;-2.185,-.8613,0;-2.1732,2.1016,0;.1936,-1.5051,0;.4735,-2.1544,0;-.1759,-2.4343,0;-.9387,.9452,0;-.9437,.2755,0;
Duplicates	ChEBI2706_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2706_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2706_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2706_p7.sdf