CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4055_p0 (1647)

Formula C₁₁H₁₄N₂O

MW 190.24

InChIKey ANJTVLIZGCUXLD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.03

logP 0.8838

PSA 34.03

MR 58.6467

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.52869

PM7_Total_Energy_ev -2207.63243

PM7_Electronic_Energy_ev -14169.07208

PM7_Dipole_Debye 6.74073

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.667

PM7_LUMO_Energy_ev 0.11

PM7_COSMO_Area_square_ang 208.97

PM7_COSMO_Volue_cubic_ang 229.61

PM7_Electron_Affinity_ev -0.11

PM7_Ionization_Energy_ev 8.667

PM7_Energy_Gap_ev 8.777

PM7_Global_Hardness_ev 4.3885

PM7_Global_Softness_ev 0.2278682921271505

PM7_Chemical_Potential_ev -4.2785

PM7_Electronigativity_ev 4.2785

PM7_Back_Donation_Energy_ev -1.097125

PM7_Electrophilicity_ev 2.085628603167369

OPENEYE_Name (1~{R},9~{S})-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-dien-6-one

SMILES c1cc(=O)n2c(c1)C3CC(C2)CNC3

Canonical_SMILES O=c1cccc2n1C[C@@H]1CNC[C@H]2C1

InChI 1/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2

InChI_3D 1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2/t8-,9+/m0/s1

AuxInfo 1/0/N:1,3,2,6,8,7,9,11,10,4,5,12,13,14/rA:28cCCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;;;;;s4s6s7;s6s8s9;s7s8;s4s5s9;d5;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;/rC:.5157,-.889,0;;1.5455,-.8888,0;2.0517,.0022,0;.514,.889,0;3.5672,.8861,0;4.0723,-.0006,0;4.0723,1.7632,0;2.0411,1.7728,0;3.0724,.0093,0;3.0619,1.7728,0;4.5856,.8785,0;1.536,.8911,0;.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;3.9882,2.2561,0;4.5424,1.9334,0;1.5709,1.9428,0;2.1274,2.2653,0;3.0717,-.4907,0;3.0643,2.2728,0;5.0856,.8778,0;

Duplicates ChEBI4055_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4055_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4055_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4055_p0.sdf

Formula	C₁₁H₁₄N₂O
MW	190.24
InChIKey	ANJTVLIZGCUXLD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.03
logP	0.8838
PSA	34.03
MR	58.6467
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.52869
PM7_Total_Energy_ev	-2207.63243
PM7_Electronic_Energy_ev	-14169.07208
PM7_Dipole_Debye	6.74073
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.667
PM7_LUMO_Energy_ev	0.11
PM7_COSMO_Area_square_ang	208.97
PM7_COSMO_Volue_cubic_ang	229.61
PM7_Electron_Affinity_ev	-0.11
PM7_Ionization_Energy_ev	8.667
PM7_Energy_Gap_ev	8.777
PM7_Global_Hardness_ev	4.3885
PM7_Global_Softness_ev	0.2278682921271505
PM7_Chemical_Potential_ev	-4.2785
PM7_Electronigativity_ev	4.2785
PM7_Back_Donation_Energy_ev	-1.097125
PM7_Electrophilicity_ev	2.085628603167369
OPENEYE_Name	(1~{R},9~{S})-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-dien-6-one
SMILES	c1cc(=O)n2c(c1)C3CC(C2)CNC3
Canonical_SMILES	O=c1cccc2n1C[C@@H]1CNC[C@H]2C1
InChI	1/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2
InChI_3D	1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2/t8-,9+/m0/s1
AuxInfo	1/0/N:1,3,2,6,8,7,9,11,10,4,5,12,13,14/rA:28cCCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;;;;;s4s6s7;s6s8s9;s7s8;s4s5s9;d5;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;/rC:.5157,-.889,0;;1.5455,-.8888,0;2.0517,.0022,0;.514,.889,0;3.5672,.8861,0;4.0723,-.0006,0;4.0723,1.7632,0;2.0411,1.7728,0;3.0724,.0093,0;3.0619,1.7728,0;4.5856,.8785,0;1.536,.8911,0;.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;3.9882,2.2561,0;4.5424,1.9334,0;1.5709,1.9428,0;2.1274,2.2653,0;3.0717,-.4907,0;3.0643,2.2728,0;5.0856,.8778,0;
Duplicates	ChEBI4055_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4055_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4055_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4055_p0.sdf