CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3474_p0 (1283)

Formula C₁₂H₁₆N₂O

MW 204.27

InChIKey CULUKMPMGVXCEI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.36

logP 0.8351

PSA 25.24

MR 63.548

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.54367

PM7_Total_Energy_ev -2354.33499

PM7_Electronic_Energy_ev -15695.65231

PM7_Dipole_Debye 4.42466

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.938

PM7_LUMO_Energy_ev -0.099

PM7_COSMO_Area_square_ang 229.97

PM7_COSMO_Volue_cubic_ang 251.13

PM7_Electron_Affinity_ev 0.099

PM7_Ionization_Energy_ev 8.938

PM7_Energy_Gap_ev 8.839

PM7_Global_Hardness_ev 4.4195

PM7_Global_Softness_ev 0.2262699400384659

PM7_Chemical_Potential_ev -4.5185

PM7_Electronigativity_ev 4.5185

PM7_Back_Donation_Energy_ev -1.104875

PM7_Electrophilicity_ev 2.3098588358411587

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

SMILES c1cc(=O)n2c(c1)C3CC(C2)CN(C3)C

Canonical_SMILES CN1C[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

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/t9-,10-/m0/s1

AuxInfo 1/0/N:12,1,3,2,6,9,8,7,11,10,4,5,14,13,15/rA:31cCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/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;/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;5.5856,.8771,0;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;5.5849,.3771,0;5.5863,1.3771,0;6.0856,.8764,0;

Duplicates ChEBI3474_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3474_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3474_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3474_p0.sdf

Formula	C₁₂H₁₆N₂O
MW	204.27
InChIKey	CULUKMPMGVXCEI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.36
logP	0.8351
PSA	25.24
MR	63.548
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.54367
PM7_Total_Energy_ev	-2354.33499
PM7_Electronic_Energy_ev	-15695.65231
PM7_Dipole_Debye	4.42466
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.938
PM7_LUMO_Energy_ev	-0.099
PM7_COSMO_Area_square_ang	229.97
PM7_COSMO_Volue_cubic_ang	251.13
PM7_Electron_Affinity_ev	0.099
PM7_Ionization_Energy_ev	8.938
PM7_Energy_Gap_ev	8.839
PM7_Global_Hardness_ev	4.4195
PM7_Global_Softness_ev	0.2262699400384659
PM7_Chemical_Potential_ev	-4.5185
PM7_Electronigativity_ev	4.5185
PM7_Back_Donation_Energy_ev	-1.104875
PM7_Electrophilicity_ev	2.3098588358411587
OPENEYE_Name	(9~{S},11~{S})-11-methyl-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-dien-6-one
SMILES	c1cc(=O)n2c(c1)C3CC(C2)CN(C3)C
Canonical_SMILES	CN1C[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
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/t9-,10-/m0/s1
AuxInfo	1/0/N:12,1,3,2,6,9,8,7,11,10,4,5,14,13,15/rA:31cCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/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;/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;5.5856,.8771,0;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;5.5849,.3771,0;5.5863,1.3771,0;6.0856,.8764,0;
Duplicates	ChEBI3474_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3474_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3474_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3474_p0.sdf