CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3474_p7 (1284)

Formula C₁₂H₁₇N₂O

MW 205.28

InChIKey CULUKMPMGVXCEI-SMYRHOCNNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

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 0.36

logP 1.0493

PSA 26.44

MR 64.5107

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 205.80324

PM7_Total_Energy_ev -2361.31346

PM7_Electronic_Energy_ev -16009.17049

PM7_Dipole_Debye 15.30725

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.928

PM7_LUMO_Energy_ev -4.55

PM7_COSMO_Area_square_ang 232.91

PM7_COSMO_Volue_cubic_ang 257.14

PM7_Electron_Affinity_ev 4.55

PM7_Ionization_Energy_ev 11.928

PM7_Energy_Gap_ev 7.378

PM7_Global_Hardness_ev 3.689

PM7_Global_Softness_ev 0.27107617240444565

PM7_Chemical_Potential_ev -8.239

PM7_Electronigativity_ev 8.239

PM7_Back_Donation_Energy_ev -0.92225

PM7_Electrophilicity_ev 9.200477229601518

OPENEYE_Name (9~{R},11~{S})-11-methyl-7-aza-11-azoniatricyclo[7.3.1.0^{2,7}]trideca-2,4-dien-6-one

SMILES c1cc(=O)n2c(c1)C3CC(C2)C[NH+](C3)C

Canonical_SMILES C[N@H+]1C[C@@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1

InChI 1/C12H16N2O/c1-13-6-9-5-10(8-13)11-3-2-4-12(15)14(11)7-9/h2-4,9-10H,5-8H2,1H3/p+1/fC12H17N2O/h13H/q+1

InChI_3D 1S/C12H16N2O/c1-13-6-9-5-10(8-13)11-3-2-4-12(15)14(11)7-9/h2-4,9-10H,5-8H2,1H3/p+1/t9-,10-/m0/s1

AuxInfo 1/1/N:12,1,3,2,6,9,8,7,11,10,4,5,14,13,15/F:m/rA:32cCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;;;;;s4s6s7;s6s8s9;;s4s5s8;s7s9s12;d5;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s14;/rC:.5157,-.889,0;;1.5455,-.8888,0;2.0517,.0022,0;.514,.889,0;3.5672,.8861,0;4.0723,-.0006,0;2.0411,1.7728,0;4.0723,1.7632,0;3.0724,.0093,0;3.0619,1.7728,0;5.9264,2.0031,0;1.536,.8911,0;4.5856,.8785,0;.0134,1.7547,0;.2662,-1.3223,0;-.5,-.0004,0;1.797,-1.3209,0;3.9504,1.2073,0;3.9517,.5665,0;4.541,-.1747,0;3.9814,-.4923,0;1.5709,1.9428,0;2.1274,2.2653,0;3.9882,2.2561,0;4.5424,1.9334,0;3.0717,-.4907,0;3.0643,2.2728,0;5.6051,2.3862,0;6.2477,1.62,0;6.3095,2.3244,0;4.9678,.5561,0;

Duplicates ChEBI3474_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3474_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3474_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3474_p7.sdf

Formula	C₁₂H₁₇N₂O
MW	205.28
InChIKey	CULUKMPMGVXCEI-SMYRHOCNNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
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	0.36
logP	1.0493
PSA	26.44
MR	64.5107
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	205.80324
PM7_Total_Energy_ev	-2361.31346
PM7_Electronic_Energy_ev	-16009.17049
PM7_Dipole_Debye	15.30725
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.928
PM7_LUMO_Energy_ev	-4.55
PM7_COSMO_Area_square_ang	232.91
PM7_COSMO_Volue_cubic_ang	257.14
PM7_Electron_Affinity_ev	4.55
PM7_Ionization_Energy_ev	11.928
PM7_Energy_Gap_ev	7.378
PM7_Global_Hardness_ev	3.689
PM7_Global_Softness_ev	0.27107617240444565
PM7_Chemical_Potential_ev	-8.239
PM7_Electronigativity_ev	8.239
PM7_Back_Donation_Energy_ev	-0.92225
PM7_Electrophilicity_ev	9.200477229601518
OPENEYE_Name	(9~{R},11~{S})-11-methyl-7-aza-11-azoniatricyclo[7.3.1.0^{2,7}]trideca-2,4-dien-6-one
SMILES	c1cc(=O)n2c(c1)C3CC(C2)C[NH+](C3)C
Canonical_SMILES	C[N@H+]1C[C@@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
InChI	1/C12H16N2O/c1-13-6-9-5-10(8-13)11-3-2-4-12(15)14(11)7-9/h2-4,9-10H,5-8H2,1H3/p+1/fC12H17N2O/h13H/q+1
InChI_3D	1S/C12H16N2O/c1-13-6-9-5-10(8-13)11-3-2-4-12(15)14(11)7-9/h2-4,9-10H,5-8H2,1H3/p+1/t9-,10-/m0/s1
AuxInfo	1/1/N:12,1,3,2,6,9,8,7,11,10,4,5,14,13,15/F:m/rA:32cCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;;;;;s4s6s7;s6s8s9;;s4s5s8;s7s9s12;d5;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s14;/rC:.5157,-.889,0;;1.5455,-.8888,0;2.0517,.0022,0;.514,.889,0;3.5672,.8861,0;4.0723,-.0006,0;2.0411,1.7728,0;4.0723,1.7632,0;3.0724,.0093,0;3.0619,1.7728,0;5.9264,2.0031,0;1.536,.8911,0;4.5856,.8785,0;.0134,1.7547,0;.2662,-1.3223,0;-.5,-.0004,0;1.797,-1.3209,0;3.9504,1.2073,0;3.9517,.5665,0;4.541,-.1747,0;3.9814,-.4923,0;1.5709,1.9428,0;2.1274,2.2653,0;3.9882,2.2561,0;4.5424,1.9334,0;3.0717,-.4907,0;3.0643,2.2728,0;5.6051,2.3862,0;6.2477,1.62,0;6.3095,2.3244,0;4.9678,.5561,0;
Duplicates	ChEBI3474_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3474_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3474_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3474_p7.sdf